Structure of PDB 6rn7 Chain B Binding Site BS01

Receptor Information

>6rn7 Chain B (length=162) Species: 9606 (Homo sapiens)

HLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQ
TPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDS
PCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDD
FLHYKKGIYHHT

Ligand information

• Ligand ID: K9W
• InChI: InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1
• InChIKey: NVHUWMJPJVDTBQ-PMACEKPBSA-N
• SMILES:
  CACTVS 3.385: NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3
  CACTVS 3.385: NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N
• Formula: C21 H24 N4 O
• Name: (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• PDB chain: 6rn7 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rn7 DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
• Resolution: 1.66 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
• Binding affinity: PDBbind-CN: -logKd/Ki=7.30,IC50=50.1nM

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:6rn7, PDBe:6rn7, PDBj:6rn7
• PDBsum: 6rn7
• PubMed: 31413809
• UniProt: P53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)