Structure of PDB 4cdc Chain F Binding Site BS01

Receptor Information

>4cdc Chain F (length=68) Species: 9606 (Homo sapiens)

PFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGT
DECAIESIAVAATPIPKL

Ligand information

• Ligand ID: 6AO
• InChI: InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1
• InChIKey: ZXBGAEQZJOOPGZ-XYLSPAALSA-N
• SMILES:
  CACTVS 3.385: CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N
  ACDLabs 12.01: O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
  OpenEye OEToolkits 1.9.2: [H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N
  CACTVS 3.385: CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N
  OpenEye OEToolkits 1.9.2: CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)N
• Formula: C19 H23 N3 O
• Name: (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
• PDB chain: 4cdc Chain E Residue 1368

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cdc Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N380 H381
• Binding residue (residue number reindexed from 1): N9 H10
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H381 N403
• Catalytic site (residue number reindexed from 1): H10 N32
• 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:4cdc, PDBe:4cdc, PDBj:4cdc
• PDBsum: 4cdc
• PubMed: 24592859
• UniProt: P53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)