Structure of PDB 4cdf Chain B Binding Site BS01

Receptor Information

>4cdf Chain B (length=162) Species: 9606 (Homo sapiens)

HLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQ
TPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDS
PCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDD
FLHYKKGIYHHT

Ligand information

• Ligand ID: W2C
• InChI: InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1
• InChIKey: IOCQAXABAZCRSK-QCXLXSPFSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O
  OpenEye OEToolkits 1.9.2: c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N
  CACTVS 3.385: O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
  CACTVS 3.385: O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
  ACDLabs 12.01: O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
• Formula: C22 H24 N4 O2
• Name: (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
• PDB chain: 4cdf Chain B Residue 1369

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cdf Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G232 C234 E275 G276 G277 F278
• Binding residue (residue number reindexed from 1): G27 C29 E70 G71 G72 F73
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q228 C234
• Catalytic site (residue number reindexed from 1): Q23 C29
• 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:4cdf, PDBe:4cdf, PDBj:4cdf
• PDBsum: 4cdf
• PubMed: 24592859
• UniProt: P53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)