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4ieh_ligand.mol2
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# Created by: Discovery Studio
# Creation time: 2022-02-24T21:31:15Z
@<TRIPOS>MOLECULE
4IEH
59 65 1 0 0
PROTEIN
USER_CHARGES
@<TRIPOS>ATOM
1 C1 18.528000 28.919000 14.866000 C.3 1 1E9201 0.0434
2 C2 18.114000 28.264000 13.531000 C.3 1 1E9201 0.1171
3 C3 19.855000 28.421000 15.468000 C.3 1 1E9201 0.0858
4 C4 16.950000 29.055000 12.875000 C.3 1 1E9201 0.1018
5 S1 15.312000 29.001000 13.698000 S.3 1 1E9201 -0.1239
6 C5 14.589000 27.447000 13.311000 C.ar 1 1E9201 0.0073
7 N1 20.067000 29.016000 16.791000 N.3 1 1E9201 -0.3093
8 C6 21.351000 28.569000 17.321000 C.3 1 1E9201 0.1045
9 C7 20.037000 30.479000 16.739000 C.3 1 1E9201 0.1045
10 C8 14.527000 26.437000 14.288000 C.ar 1 1E9201 0.0148
11 C9 13.943000 25.198000 13.958000 C.ar 1 1E9201 0.0012
12 C10 13.417000 24.984000 12.667000 C.ar 1 1E9201 0.0001
13 C11 13.483000 26.001000 11.693000 C.ar 1 1E9201 0.0012
14 C12 14.067000 27.241000 12.017000 C.ar 1 1E9201 0.0148
15 N2 17.773000 26.850000 13.691000 N.2 1 1E9201 -0.2808
16 C13 17.796000 25.468000 10.284000 C.2 1 1E9201 -0.0306
17 C14 17.440000 24.138000 10.548000 C.2 1 1E9201 -0.0361
18 C15 17.188000 23.693000 11.853000 C.2 1 1E9201 0.0453
19 C16 17.284000 24.586000 12.942000 C.2 1 1E9201 0.1931
20 C17 17.661000 25.939000 12.697000 C.2 1 1E9201 0.0879
21 C18 17.907000 26.355000 11.362000 C.3 1 1E9201 0.0860
22 S2 17.272000 22.968000 9.219000 S.o2 1 1E9201 1.4736
23 O1 17.520000 21.618000 9.748000 O.2 1 1E9201 -0.5648
24 O2 17.956000 23.494000 8.019000 O.2 1 1E9201 -0.5648
25 C19 2.955000 21.108000 8.609000 C.ar 1 1E9201 0.0007
26 C20 3.061000 21.889000 9.783000 C.ar 1 1E9201 0.0089
27 C21 3.724000 23.141000 9.769000 C.ar 1 1E9201 -0.0139
28 C22 4.263000 23.622000 8.536000 C.ar 1 1E9201 -0.0261
29 C23 4.167000 22.832000 7.362000 C.ar 1 1E9201 0.0055
30 C24 3.515000 21.582000 7.400000 C.ar 1 1E9201 0.0004
31 C25 3.749000 23.843000 11.071000 C.ar 1 1E9201 -0.0180
32 C26 3.143000 25.114000 11.238000 C.ar 1 1E9201 0.0101
33 C27 3.139000 25.756000 12.498000 C.ar 1 1E9201 0.0209
34 C28 3.735000 25.125000 13.607000 C.ar 1 1E9201 0.0406
35 C29 4.347000 23.861000 13.460000 C.ar 1 1E9201 0.0209
36 C30 4.346000 23.219000 12.197000 C.ar 1 1E9201 0.0101
37 C31 5.008000 24.953000 8.454000 C.3 1 1E9201 0.1204
38 N3 6.434000 24.711000 8.191000 N.3 1 1E9201 -0.2955
39 C32 7.002000 23.750000 9.147000 C.3 1 1E9201 0.1060
40 C33 8.430000 23.373000 8.667000 C.3 1 1E9201 0.1318
41 N4 9.311000 24.547000 8.485000 N.pl3 1 1E9201 -0.3690
42 C34 8.638000 25.617000 7.736000 C.3 1 1E9201 0.1318
43 C35 7.230000 25.946000 8.285000 C.3 1 1E9201 0.1060
44 C36 10.659000 24.412000 8.479000 C.ar 1 1E9201 0.0354
45 C37 11.515000 25.491000 8.132000 C.ar 1 1E9201 0.0143
46 C38 12.618000 22.940000 8.857000 C.ar 1 1E9201 0.0123
47 C39 11.220000 23.147000 8.822000 C.ar 1 1E9201 0.0263
48 C40 13.436000 24.029000 8.523000 C.ar 1 1E9201 -0.0003
49 C41 12.897000 25.259000 8.178000 C.ar 1 1E9201 -0.0459
50 S3 14.230000 26.345000 7.828000 S.3 1 1E9201 1.1883
51 N5 15.407000 25.222000 8.149000 N.2 1 1E9201 -0.3898
52 C42 14.907000 24.079000 8.492000 C.2 1 1E9201 0.0643
53 N6 15.624000 22.935000 8.812000 N.pl3 1 1E9201 -0.3233
54 O3 14.253000 26.629000 6.379000 O.3 1 1E9201 -0.3866
55 O4 14.260000 27.469000 8.775000 O.3 1 1E9201 -0.3866
56 CL1 3.725000 25.900000 15.151000 Cl 1 1E9201 -0.0843
57 N7 17.020000 24.041000 14.290000 N.3 1 1E9201 0.5728
58 O5 17.147000 24.793000 15.251000 O.2 1 1E9201 -0.4302
59 O6 16.641000 22.883000 14.396000 O.2 1 1E9201 -0.4302
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 2 4 1
4 2 15 1
5 3 7 1
6 4 5 1
7 5 6 1
8 6 10 ar
9 6 14 ar
10 7 8 1
11 7 9 1
12 10 11 ar
13 11 12 ar
14 12 13 ar
15 13 14 ar
16 15 20 2
17 16 17 2
18 16 21 1
19 17 18 1
20 17 22 1
21 18 19 2
22 19 20 1
23 19 57 1
24 20 21 1
25 22 23 2
26 22 24 2
27 22 53 1
28 25 26 ar
29 25 30 ar
30 26 27 ar
31 27 28 ar
32 27 31 1
33 28 29 ar
34 28 37 1
35 29 30 ar
36 31 32 ar
37 31 36 ar
38 32 33 ar
39 33 34 ar
40 34 35 ar
41 34 56 1
42 35 36 ar
43 37 38 1
44 38 39 1
45 38 43 1
46 39 40 1
47 40 41 1
48 41 42 1
49 41 44 1
50 42 43 1
51 44 45 ar
52 44 47 ar
53 45 49 ar
54 46 47 ar
55 46 48 ar
56 48 49 ar
57 48 52 1
58 49 50 1
59 50 51 1
60 50 54 1
61 50 55 1
62 51 52 2
63 52 53 1
64 57 58 2
65 57 59 2
@<TRIPOS>SUBSTRUCTURE
1 1E9201 1 RESIDUE 1 A 1E9
@<TRIPOS>SET
GROUP:Hetatm STATIC ATOMS <user>
59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 \
29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 \
55 56 57 58 59
@<TRIPOS>CRYSIN
73.529000 73.529000 96.205000 90.000000 90.000000 90.000000 96 1
@<SCITEGIC>MOL_PROPERTY
__PDBRemarks__
SciTegic.value.StringValue
HEADER APOPTOSIS/INHIBITOR 13-DEC-12 4IEH
TITLE CRYSTAL STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH A SMALL MOLECULE
TITLE 2 INHIBITOR TARGETING BCL-2 BH3 DOMAIN INTERACTIONS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1 CHIMERA;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: SEE REMARK 999;
COMPND 5 SYNONYM: BCL2-L-1, APOPTOSIS REGULATOR BCL-X;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: BCL2, BCL2L, BCL2L1, BCLX;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS PROTEIN-PROTEIN INTERACTION, ALPHA HELICAL, PRO-APOPTOSIS, CYTOCHROME
KEYWDS 2 C RELEASE, CASPASE ACTIVATION, BIM, BAK, BAD, PUMA, APOPTOSIS-
KEYWDS 3 INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR X.XIE,R.KULATHILA
REVDAT 3 26-JUL-17 4IEH 1 SOURCE REMARK
REVDAT 2 24-SEP-14 4IEH 1 JRNL
REVDAT 1 10-JUL-13 4IEH 0
JRNL AUTH B.B.TOURE,K.MILLER-MOSLIN,N.YUSUFF,L.PEREZ,M.DORE,C.JOUD,
JRNL AUTH 2 W.MICHAEL,L.DIPIETRO,S.VAN DER PLAS,M.MCEWAN,F.LENOIR,M.HOE,
JRNL AUTH 3 R.KARKI,C.SPRINGER,J.SULLIVAN,K.LEVINE,C.FIORILLA,X.XIE,
JRNL AUTH 4 R.KULATHILA,K.HERLIHY,D.PORTER,M.VISSER
JRNL TITL THE ROLE OF THE ACIDITY OF N-HETEROARYL SULFONAMIDES AS
JRNL TITL 2 INHIBITORS OF BCL-2 FAMILY PROTEIN-PROTEIN INTERACTIONS.
JRNL REF ACS MED CHEM LETT V. 4 186 2013
JRNL REFN ISSN 1948-5875
JRNL PMID 24900652
JRNL DOI 10.1021/ML300321D
REMARK 2
REMARK 2 RESOLUTION. 2.10 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 45.74
REMARK 3 MIN(FOBS/SIGMA_FOBS) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8
REMARK 3 NUMBER OF REFLECTIONS : 15959
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.181
REMARK 3 R VALUE (WORKING SET) : 0.179
REMARK 3 FREE R VALUE : 0.218
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 798
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 45.7512 - 3.8154 0.99 2675 141 0.1840 0.2318
REMARK 3 2 3.8154 - 3.0285 1.00 2544 134 0.1579 0.1876
REMARK 3 3 3.0285 - 2.6458 1.00 2512 132 0.1740 0.1893
REMARK 3 4 2.6458 - 2.4039 1.00 2494 132 0.1750 0.2113
REMARK 3 5 2.4039 - 2.2316 1.00 2482 130 0.1803 0.2638
REMARK 3 6 2.2316 - 2.1000 1.00 2454 129 0.2018 0.2528
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : 0.32
REMARK 3 B_SOL : 46.18
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.230
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.490
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 32.10
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -3.71990
REMARK 3 B22 (A**2) : -3.71990
REMARK 3 B33 (A**2) : 7.43980
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : 0.006 1261
REMARK 3 ANGLE : 0.980 1713
REMARK 3 CHIRALITY : 0.061 168
REMARK 3 PLANARITY : 0.006 216
REMARK 3 DIHEDRAL : 22.356 442
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 4IEH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-DEC-12.
REMARK 100 THE DEPOSITION ID IS D_1000076650.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 09-JUN-09
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 8.6
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : SLS
REMARK 200 BEAMLINE : X06SA
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.0
REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL SI(111)
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : PIXEL
REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 6M
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15960
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100
REMARK 200 RESOLUTION RANGE LOW (A) : 48.100
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.8
REMARK 200 DATA REDUNDANCY : 7.100
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : 0.09400
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 15.1000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.15
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9
REMARK 200 DATA REDUNDANCY IN SHELL : 7.10
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : 0.46800
REMARK 200 <I/SIGMA(I)> FOR SHELL : 3.900
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASES
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 62.84
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.31
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.05 M SUCCINIC ACID, 0.25 M SODIUM
REMARK 280 MALONATE, 12% PEG3350, 0.1 M TRIS-HCL, PH 8.6, VAPOR DIFFUSION,
REMARK 280 TEMPERATURE 277.0K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z+1/2
REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4
REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4
REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4
REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4
REMARK 290 7555 Y,X,-Z
REMARK 290 8555 -Y,-X,-Z+1/2
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 48.10250
REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 36.76450
REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 36.76450
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 72.15375
REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 36.76450
REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 36.76450
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 24.05125
REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 36.76450
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 36.76450
REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 72.15375
REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 36.76450
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 36.76450
REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 24.05125
REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 48.10250
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 GLY A -2
REMARK 465 SER A -1
REMARK 465 HIS A 0
REMARK 465 MET A 1
REMARK 465 ALA A 2
REMARK 465 HIS A 3
REMARK 465 ALA A 4
REMARK 465 GLY A 5
REMARK 465 ARG A 6
REMARK 465 THR A 7
REMARK 465 GLY A 8
REMARK 465 ALA A 32
REMARK 465 GLY A 33
REMARK 465 ASP A 34
REMARK 465 ASP A 35
REMARK 465 VAL A 36
REMARK 465 GLU A 37
REMARK 465 GLU A 38
REMARK 465 ASN A 39
REMARK 465 ARG A 40
REMARK 465 THR A 41
REMARK 465 GLU A 42
REMARK 465 ALA A 43
REMARK 465 PRO A 44
REMARK 465 GLU A 45
REMARK 465 GLY A 46
REMARK 465 THR A 47
REMARK 465 GLU A 48
REMARK 465 SER A 164
REMARK 465 MET A 165
REMARK 465 ARG A 166
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1E9 A 201
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 PROTEIN IS A CHIMERA COMPRISING RESIDUES 1-34 OF BCL-2 (UNP P10415),
REMARK 999 RESIDUES 29-44 OF BCL-X (UNP Q07817), AND RESIDUES 92-207 OF BCL-2
REMARK 999 (UNP P10415).
DBREF 4IEH A 1 34 UNP P10415 BCL2_HUMAN 1 34
DBREF 4IEH A 35 50 UNP Q07817 B2CL1_HUMAN 29 44
DBREF 4IEH A 51 166 UNP P10415 BCL2_HUMAN 92 207
SEQADV 4IEH GLY A -2 UNP P10415 CLONING ARTIFACT
SEQADV 4IEH SER A -1 UNP P10415 CLONING ARTIFACT
SEQADV 4IEH HIS A 0 UNP P10415 CLONING ARTIFACT
HET 1E9 A 201 59
HETNAM 1E9 N-(6-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-
HETNAM 2 1E9 YL}-1,1-DIOXIDO-1,2-BENZOTHIAZOL-3-YL)-4-{[(2R)-4-
HETNAM 3 1E9 (DIMETHYLAMINO)-1-(PHENYLSULFANYL)BUTAN-2-YL]AMINO}-3-
HETNAM 4 1E9 NITROBENZENESULFONAMIDE
FORMUL 2 1E9 C42 H44 CL N7 O6 S3
FORMUL 3 HOH *184(H2 O)
CRYST1 73.529 73.529 96.205 90.00 90.00 90.00 P 43 21 2 8
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.013600 0.000000 0.000000 0.00000
SCALE2 0.000000 0.013600 0.000000 0.00000
SCALE3 0.000000 0.000000 0.010394 0.00000
@<SCITEGIC>MOL_PROPERTY
__PDBSeqres__
SciTegic.value.StringValue
SEQRES 1 A 169 GLY SER HIS MET ALA HIS ALA GLY ARG THR GLY TYR ASP
SEQRES 2 A 169 ASN ARG GLU ILE VAL MET LYS TYR ILE HIS TYR LYS LEU
SEQRES 3 A 169 SER GLN ARG GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL
SEQRES 4 A 169 GLU GLU ASN ARG THR GLU ALA PRO GLU GLY THR GLU SER
SEQRES 5 A 169 GLU VAL VAL HIS LEU THR LEU ARG GLN ALA GLY ASP ASP
SEQRES 6 A 169 PHE SER ARG ARG TYR ARG ARG ASP PHE ALA GLU MET SER
SEQRES 7 A 169 SER GLN LEU HIS LEU THR PRO PHE THR ALA ARG GLY ARG
SEQRES 8 A 169 PHE ALA THR VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL
SEQRES 9 A 169 ASN TRP GLY ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY
SEQRES 10 A 169 VAL MET CYS VAL GLU SER VAL ASN ARG GLU MET SER PRO
SEQRES 11 A 169 LEU VAL ASP ASN ILE ALA LEU TRP MET THR GLU TYR LEU
SEQRES 12 A 169 ASN ARG HIS LEU HIS THR TRP ILE GLN ASP ASN GLY GLY
SEQRES 13 A 169 TRP ASP ALA PHE VAL GLU LEU TYR GLY PRO SER MET ARG
@<SCITEGIC>MOL_PROPERTY
Resolution
SciTegic.value.DoubleValue
2.100000
@<SCITEGIC>ATOM_PROPERTY
Formal Charge
SciTegic.value.StringValue
1 0
2 0
3 0
4 0
5 0
6 0
7 0
8 0
9 0
10 0
11 0
12 0
13 0
14 0
15 0
16 0
17 0
18 0
19 0
20 0
21 0
22 0
23 0
24 0
25 0
26 0
27 0
28 0
29 0
30 0
31 0
32 0
33 0
34 0
35 0
36 0
37 0
38 0
39 0
40 0
41 0
42 0
43 0
44 0
45 0
46 0
47 0
48 0
49 0
50 0
51 0
52 0
53 0
54 0
55 0
56 0
57 0
58 0
59 0
@<SCITEGIC>ATOM_PROPERTY
pdb_tempFactor
SciTegic.value.DoubleValue
1 31.62
2 26.22
3 33.21
4 25.82
5 29.66
6 22.11
7 35.97
8 32.92
9 34.94
10 22.15
11 19.48
12 17.77
13 21.70
14 20.86
15 23.64
16 21.77
17 23.02
18 21.63
19 23.52
20 22.61
21 19.95
22 22.41
23 23.80
24 22.92
25 24.24
26 21.54
27 19.94
28 23.38
29 23.38
30 26.65
31 21.83
32 22.31
33 21.61
34 21.37
35 18.64
36 20.46
37 24.32
38 22.93
39 19.39
40 21.29
41 20.11
42 20.66
43 21.59
44 18.75
45 16.19
46 19.30
47 19.11
48 19.63
49 16.72
50 18.06
51 17.57
52 20.00
53 19.56
54 20.15
55 17.05
56 25.72
57 25.21
58 29.38
59 22.75
@<SCITEGIC>ATOM_PROPERTY
pdb_occupancy
SciTegic.value.DoubleValue
1 1.00
2 1.00
3 1.00
4 1.00
5 1.00
6 1.00
7 1.00
8 1.00
9 1.00
10 1.00
11 1.00
12 1.00
13 1.00
14 1.00
15 1.00
16 1.00
17 1.00
18 1.00
19 1.00
20 1.00
21 1.00
22 1.00
23 1.00
24 1.00
25 1.00
26 1.00
27 1.00
28 1.00
29 1.00
30 1.00
31 1.00
32 1.00
33 1.00
34 1.00
35 1.00
36 1.00
37 1.00
38 1.00
39 1.00
40 1.00
41 1.00
42 1.00
43 1.00
44 1.00
45 1.00
46 1.00
47 1.00
48 1.00
49 1.00
50 1.00
51 1.00
52 1.00
53 1.00
54 1.00
55 1.00
56 1.00
57 1.00
58 1.00
59 1.00
@<SCITEGIC>ATOM_PROPERTY
pdb_heteroAtom
SciTegic.value.BooleanValue
1 true
2 true
3 true
4 true
5 true
6 true
7 true
8 true
9 true
10 true
11 true
12 true
13 true
14 true
15 true
16 true
17 true
18 true
19 true
20 true
21 true
22 true
23 true
24 true
25 true
26 true
27 true
28 true
29 true
30 true
31 true
32 true
33 true
34 true
35 true
36 true
37 true
38 true
39 true
40 true
41 true
42 true
43 true
44 true
45 true
46 true
47 true
48 true
49 true
50 true
51 true
52 true
53 true
54 true
55 true
56 true
57 true
58 true
59 true