targetid.txt

<target id>.txt contains the following information about the PDBID

Format:

• ph -- The crystalazation pH. Used to prepare structures for docking.

• ligand -- The PDB resname of the query ligand

• inchi -- The inchi string of the query ligand

• size -- The number of atoms of the ligand

• rotatable_bond -- The number of rotatable of the query ligand

• LMCSS -- The PDBID of the hit that contains the ligand with the largest maximum common substructure (MCSS) to the query ligand

• mcss_size -- The number of atoms of the MCSS

• chain -- The chain ID of the chain which contains the ligand

• resolution -- The resolution of the crystal protein structure

• SMCSS -- The PDBID of the hit that contains the ligand with the smallest MCSS to the query ligand.

• Has same subfields as LMCSS

• hiResHolo -- The PDBID of the highest resolution holo, or ligand bound, blast hit.

• hiResApo -- The PDBID of the highest resolution apo, or unbound, blast hit.

• hiTanimoto -- The PDBID of the hit that contains the ligand with the highest structural similarity in tanimoto score to the query ligand.

• tanimoto_similarity -- The structural similarity in tanimoto score between the query ligand and the ligand in the hit protein

Example 5e89.txt:

query, 5e89
ph, 7
ligand, TD2
inchi, InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
size, 55
rotatable_bond, 8
LMCSS, 5h9p, TD2, chain: A, (size: 55, mcss_size: 55, resolution: 2.04)
SMCSS, 3ayd, NPO, chain: A, (size: 10, mcss_size: 7, resolution:  1.9)
hiResHolo, 3zsj, LAT, chain: A, (resolution: 0.86)
hiResApo, 3zsk
hiTanimoto, 5h9p, TD2, chain: A, (tanimoto_similarity:  1.0, resolution: 2.04)