Structure of PDB 9d3e Chain A Binding Site BS03

Receptor Information

>9d3e Chain A (length=360) Species: 9606 (Homo sapiens)

RQFSRAFVPIAYSLICVFGLLGNILVVITFAFYKKARSMTDVYLANMAIA
DILFALTLPFWAVSHATGAWVFSNATCKLLKGIYAINFNCGMWLLTCIAM
DRYIAIVQKIICLVVWGLSVIISSSTFVFNQKYNTQGSDVCEPKYRWKLL
MLGLELLFGFFIPLMFMIFCYTAIVKTLRRQLADLEDNWETLNDNLKVIE
KADNAAQVKDALTKMRAAALDAQKATDSPEMKDFRHGFDILVGQIDDALK
LANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVKAIRVIIAVV
LVFLACQIPHNMVLLVTAANIAYTKTVTEVLAFLHCCLNPVLYAFIGQKF
RNYFLKILKD

Ligand information

• Ligand ID: A1A1W
• InChI: InChI=1S/C21H23F3N2O3/c22-21(23,24)15-3-1-14(2-4-15)20(5-6-20)18(28)25-10-16-11-26(17(27)12-29-16)19-7-13(8-19)9-19/h1-4,13,16H,5-12H2,(H,25,28)/t13-,16-,19-/m1/s1
• InChIKey: MGXLQVNOTOHKMK-VVFCZOMOSA-N
• SMILES:
  CACTVS 3.385: FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C(=O)CO3)C45CC(C4)C5
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
  ACDLabs 12.01: O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(CC1)c1ccc(cc1)C(F)(F)F
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C2(CC2)C(=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
  CACTVS 3.385: FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5
• Formula: C21 H23 F3 N2 O3
• Name: N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PDB chain: 9d3e Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9d3e Structural basis for CCR6 modulation by allosteric antagonists.
• Resolution: 3.02 Å
• Binding residue (original residue number in PDB): K122 Y125 A126 T182 L219 F223 N383 M384 L386
• Binding residue (residue number reindexed from 1): K81 Y84 A85 T126 L156 F160 N311 M312 L314
• Annotation score: 1

External links

• PDB: RCSB:9d3e, PDBe:9d3e, PDBj:9d3e
• PDBsum: 9d3e
• PubMed: 39217154