Structure of PDB 3bqm Chain B Binding Site BS01

Receptor Information

>3bqm Chain B (length=182) Species: 9606 (Homo sapiens)

GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI

Ligand information

• Ligand ID: BQM
• InChI: InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
• InChIKey: KLSZVPNVFKKIRD-FNORWQNLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N
  CACTVS 3.341: Nc1cccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  ACDLabs 10.04: O=C(\C=C\c2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
  CACTVS 3.341: Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)\C=C\C(=O)N3CCOCC3)N
• Formula: C21 H18 F6 N2 O2 S
• Name: 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
• ChEMBL: CHEMBL478464
• DrugBank: DB07486
• ZINC: ZINC000034637608
• PDB chain: 3bqm Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bqm Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F153 Y166 I235 Y257 E284 F285 K287 L302
• Binding residue (residue number reindexed from 1): F26 Y39 I108 Y130 E157 F158 K160 L175
• Annotation score: 1
• Binding affinity: MOAD: Ki=2nM
  BindingDB: IC50=1.7nM

External links

• PDB: RCSB:3bqm, PDBe:3bqm, PDBj:3bqm
• PDBsum: 3bqm
• PubMed: 18778938
• UniProt: P20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)