Structure of PDB 6rni Chain A Binding Site BS01

Receptor Information

>6rni Chain A (length=118) Species: 9606 (Homo sapiens)

DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTA
YDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTG
WVHDVLGRNWACFTGKKV

Ligand information

• Ligand ID: KAQ
• InChI: InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1
• InChIKey: BNJRFAPLBXBIIM-ACRUOGEOSA-N
• SMILES:
  CACTVS 3.385: CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
  OpenEye OEToolkits 2.0.7: CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN
  OpenEye OEToolkits 2.0.7: CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN
  CACTVS 3.385: CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
• Formula: C22 H26 N4 O S
• Name: (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
• PDB chain: 6rni Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rni DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
• Resolution: 1.54 Å
• Binding residue (original residue number in PDB): D1 P3
• Binding residue (residue number reindexed from 1): D1 P3
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.40,IC50=0.40nM

Enzymatic activity

• Enzyme Commision number: 3.4.14.1: dipeptidyl-peptidase I.

External links

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