Structure of PDB 1gmy Chain C Binding Site BS03

Receptor Information
>1gmy Chain C (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAH
VSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVG
CRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYN
SYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGH
AIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAG
IPR
Ligand information
Ligand IDDFA
InChIInChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
InChIKeyPYHXGXCGESYPCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c1ccccc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)C(=O)O
CACTVS 3.341OC(=O)C(c1ccccc1)c2ccccc2
FormulaC14 H12 O2
NameDIPHENYLACETIC ACID
ChEMBLCHEMBL1232181
DrugBankDB03588
ZINCZINC000000034687
PDB chain1gmy Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gmy Identification of Dipeptidyl Nitriles as Potent and Selective Inhibitors of Cathepsin B Through Structure-Based Drug Design
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N72 G73 G74 Y75
Binding residue
(residue number reindexed from 1)		N73 G74 G75 Y76
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 C29 H199 N219
Catalytic site (residue number reindexed from 1) Q24 C30 H200 N220
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1gmy, PDBe:1gmy, PDBj:1gmy
PDBsum1gmy
PubMed11741472
UniProtP07858|CATB_HUMAN Cathepsin B (Gene Name=CTSB)

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