Structure of PDB 6rn7 Chain A Binding Site BS01

Receptor Information
>6rn7 Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTA
YDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTG
WVHDVLGRNWACFTGKKV
Ligand information
Ligand IDK9W
InChIInChI=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
InChIKeyNVHUWMJPJVDTBQ-PMACEKPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3
CACTVS 3.385NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N
FormulaC21 H24 N4 O
Name(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6rn7 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6rn7 DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		D1 P3
Binding residue
(residue number reindexed from 1)		D1 P3
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50=50.1nM
Enzymatic activity
Enzyme Commision number 3.4.14.1: dipeptidyl-peptidase I.
External links
PDB RCSB:6rn7, PDBe:6rn7, PDBj:6rn7
PDBsum6rn7
PubMed31413809
UniProtP53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)

[Back to BioLiP]