Structure of PDB 7amg Chain D Binding Site BS01

Receptor Information

>7amg Chain D (length=101) Species: 9606 (Homo sapiens)

PRTVMVNLNIHNRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGC
INADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTP
I

Ligand information

• Ligand ID: RMQ
• InChI: InChI=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
• InChIKey: WALXJMMKSMGUFF-GOCISWIWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(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 3.385: CC(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 3.385: CC(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 2.0.7: CC(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
• Formula: C41 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
• ChEMBL: CHEMBL5185930
• PDB chain: 7amg Chain D Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7amg Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
• Resolution: 3.18 Å
• Binding residue (original residue number in PDB): P63 I66 W67 Q94 I96 L97 V98 L99 L112
• Binding residue (residue number reindexed from 1): P37 I40 W41 Q68 I70 L71 V72 L73 L86
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005125 cytokine activity

Biological Process

• GO:0006954 inflammatory response

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:7amg, PDBe:7amg, PDBj:7amg
• PDBsum: 7amg
• PubMed: 35767390
• UniProt: Q16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)