Structure of PDB 1gmy Chain C Binding Site BS01

Receptor Information

>1gmy Chain C (length=253) Species: 9606 (Homo sapiens)

KLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAH
VSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVG
CRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYN
SYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGH
AIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAG
IPR

Ligand information

• Ligand ID: AEM
• InChI: InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+
• InChIKey: AXQVKDQRBAXYBP-HNQUOIGGSA-N
• SMILES:
  ACDLabs 10.04: [N@H]=CCN
  OpenEye OEToolkits 1.5.0: [H]/N=C/CN
  OpenEye OEToolkits 1.5.0: [H]N=CCN
  CACTVS 3.341: NCC=N
• Formula: C2 H6 N2
• Name: 2-AMINOETHANIMIDIC ACID
• PDB chain: 1gmy Chain C Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gmy Identification of Dipeptidyl Nitriles as Potent and Selective Inhibitors of Cathepsin B Through Structure-Based Drug Design
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): G27 C29
• Binding residue (residue number reindexed from 1): G28 C30
• Annotation score: 1

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

External links

• PDB: RCSB:1gmy, PDBe:1gmy, PDBj:1gmy
• PDBsum: 1gmy
• PubMed: 11741472
• UniProt: P07858|CATB_HUMAN Cathepsin B (Gene Name=CTSB)