Structure of PDB 7ama Chain B Binding Site BS01

Receptor Information
>7ama Chain B (length=98) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTVMVNLNIHSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINA
DGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTPI
Ligand information
Ligand IDRMK
InChIInChI=1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKeyCQKVACARDGYEMU-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1nccc1C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C
CACTVS 3.385CC(C)n1nccc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)c2ccc(cc2)NC(=O)C(C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)c2ccc(cc2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)c5ccnn5C(C)C
FormulaC27 H34 N6 O2
Name~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
ChEMBLCHEMBL5194116
DrugBank
ZINC
PDB chain7ama Chain B Residue 201 [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]
PDB7ama Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		P63 I66 W67 E95 I96 L97
Binding residue
(residue number reindexed from 1)		P34 I37 W38 E66 I67 L68
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
Biological Process
GO:0006954 inflammatory response
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ama, PDBe:7ama, PDBj:7ama
PDBsum7ama
PubMed35767390
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

[Back to BioLiP]