Structure of PDB 1gmy Chain C Binding Site BS02

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 IDAPD
InChIInChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyJZRBSTONIYRNRI-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1cccc(c1)C
CACTVS 3.341Cc1cccc(C[CH](N)C(O)=O)c1
CACTVS 3.341Cc1cccc(C[C@H](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)C[C@@H](C(=O)O)N
FormulaC10 H13 N O2
Name3-METHYLPHENYLALANINE
ChEMBLCHEMBL1231013
DrugBankDB02685
ZINCZINC000001652106
PDB chain1gmy Chain C Residue 501 [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)		C29 W30 G73 G74 A173 G198 E245
Binding residue
(residue number reindexed from 1)		C30 W31 G74 G75 A174 G199 E246
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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