Structure of PDB 6rn6 Chain F Binding Site BS01

Receptor Information

>6rn6 Chain F (length=67) Species: 9606 (Homo sapiens)

PFNPFELTNHAVLLVGYGTDSAGMDYWIVKNSWGTGWGENGYFRIRRGTD
ECAIESIAVAATPIPKL

Ligand information

• Ligand ID: K9Q
• InChI: InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1
• InChIKey: WUFQVJYTXQDLCX-OTWHNJEPSA-N
• SMILES:
  CACTVS 3.385: NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
  CACTVS 3.385: NC[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3C[C@@H](O)CN3
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2ccc(cc2)CC(CN)NC(=O)C3CC(CN3)O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H](CN3)O
• Formula: C20 H25 N3 O2
• Name: (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
• PDB chain: 6rn6 Chain E Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rn6 DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): T379 N380 H381
• Binding residue (residue number reindexed from 1): T8 N9 H10
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.80,IC50=158nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H381 N403
• Catalytic site (residue number reindexed from 1): H10 N31
• 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:6rn6, PDBe:6rn6, PDBj:6rn6
• PDBsum: 6rn6
• PubMed: 31413809
• UniProt: P53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)