Structure of PDB 1xdd Chain B Binding Site BS03

Receptor Information

>1xdd Chain B (length=182) Species: 9606 (Homo sapiens)

GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI

Ligand information

• Ligand ID: AAY
• InChI: InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1
• InChIKey: WPVRNXUYVXQXPY-YFAYRSKXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N3Cc4ccc5c(c4)ccc(c5CO)OC)O)C
  CACTVS 3.341: CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[CH]12
  ACDLabs 10.04: O=C(OC1C2C(=CC(C)C1)C=CC(C)C2CCC3N(C(=O)CC(O)C3)Cc4ccc5c(c4)ccc(OC)c5CO)C(C)CC
  OpenEye OEToolkits 1.5.0: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)N3Cc4ccc5c(c4)ccc(c5CO)OC)O)C
  CACTVS 3.341: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]12
• Formula: C37 H49 N O6
• Name: 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE;
  LFA703
• DrugBank: DB03932
• ZINC: ZINC000003993474
• PDB chain: 1xdd Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xdd Improved lymphocyte function-associated antigen-1 (LFA-1) inhibition by statin derivatives: molecular basis determined by x-ray analysis and monitoring of LFA-1 conformational changes in vitro and ex vivo
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): I235 Y257 E301
• Binding residue (residue number reindexed from 1): I108 Y130 E174
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.2uM

External links

• PDB: RCSB:1xdd, PDBe:1xdd, PDBj:1xdd
• PDBsum: 1xdd
• PubMed: 15304496
• UniProt: P20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)