Structure of PDB 6rne Chain B Binding Site BS01

Receptor Information

>6rne Chain B (length=161) Species: 9606 (Homo sapiens)

LPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQT
PILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSP
CKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDF
LHYKKGIYHHT

Ligand information

• Ligand ID: KA8
• InChI: InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1
• InChIKey: RGWNXQWTRNJRSW-UFYCRDLUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)F)c3ccc(cc3)C#N
  CACTVS 3.385: NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3)C#N
  CACTVS 3.385: NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](F)CN3
• Formula: C21 H23 F N4 O
• Name: (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
• PDB chain: 6rne Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rne DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
• Resolution: 1.65 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
• Binding affinity: PDBbind-CN: -logKd/Ki=8.80,IC50=1.58nM

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