Structure of PDB 7amg Chain A Binding Site BS01

Receptor Information
>7amg Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTVMVNLNIHNRNSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLG
CINADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVT
PI
Ligand information
Ligand IDRMQ
InChIInChI=1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1
InChIKeyWALXJMMKSMGUFF-GOCISWIWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1ccc(cc1)NC(=O)C(Cc2ccccc2Cl)NC(=O)C(c3ccccc3)(F)F)CC(=O)O)NC(=O)COCCNC(=O)OC(C)(C)C
CACTVS 3.385CC(C)[CH](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[CH](CC(O)=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1
CACTVS 3.385CC(C)[C@H](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@H](Cc1ccc(cc1)NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(c3ccccc3)(F)F)CC(=O)O)NC(=O)COCCNC(=O)OC(C)(C)C
FormulaC41 H50 Cl F2 N5 O9
Name(3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
ChEMBLCHEMBL5185930
DrugBank
ZINC
PDB chain7amg Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7amg Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		Y62 P63 W67 Q94 E95 I96 L97 V98 L99 L112
Binding residue
(residue number reindexed from 1)		Y37 P38 W42 Q69 E70 I71 L72 V73 L74 L87
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7amg, PDBe:7amg, PDBj:7amg
PDBsum7amg
PubMed35767390
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

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