Structure of PDB 2djf Chain B Binding Site BS01

Receptor Information

>2djf Chain B (length=161) Species: 9606 (Homo sapiens)

LPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQT
PILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSP
CKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDF
LHYKKGIYHHT

Ligand information

• Ligand ID: 1ZB
• InChI: InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1
• InChIKey: CBOIZHHBFFTMCQ-JTQLQIEISA-N
• SMILES:
  CACTVS 3.370: NCC(=O)N[CH](Cc1ccccc1)C(=O)C=[N+]=[N-]
  ACDLabs 12.01: [N-]=[N+]=C\C(=O)C(NC(=O)CN)Cc1ccccc1
  CACTVS 3.370: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)CN
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)CN
• Formula: C12 H14 N4 O2
• Name: N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide
• ChEMBL: CHEMBL448143
• ZINC: ZINC000013519194
• PDB chain: 2djf Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2djf The crystal structure of human dipeptidyl peptidase I (cathepsin C) in complex with the inhibitor Gly-Phe-CHN2
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G232 C234 E275 G276 G277 F278
• Binding residue (residue number reindexed from 1): G26 C28 E69 G70 G71 F72
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q228 C234
• Catalytic site (residue number reindexed from 1): Q22 C28
• Enzyme Commision number: 3.4.14.1: dipeptidyl-peptidase I.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2djf, PDBe:2djf, PDBj:2djf
• PDBsum: 2djf
• PubMed: 17020538
• UniProt: P53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)