Structure of PDB 1cqp Chain A Binding Site BS03

Receptor Information

>1cqp Chain A (length=182) Species: 9606 (Homo sapiens)

GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI

Ligand information

• Ligand ID: 803
• InChI: InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
• InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)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)O3)[C@@H]12
  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)O3)O)C
  ACDLabs 10.04: O=C(OC1C3C(=CC(C)C1)C=CC(C3CCC2OC(=O)CC(O)C2)C)C(C)CC
  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)O3)[CH]12
• Formula: C24 H36 O5
• Name: LOVASTATIN;
  MK-803;
  LOVALIP;
  MEVACOR
• ChEMBL: CHEMBL503
• DrugBank: DB00227
• ZINC: ZINC000003812841
• PDB chain: 1cqp Chain B Residue 311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cqp Structural basis for LFA-1 inhibition upon lovastatin binding to the CD11a I-domain.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): V308 I309
• Binding residue (residue number reindexed from 1): V181 I182
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.62,IC50=2.4uM
  BindingDB: Kd=12900nM,IC50=2400nM

External links

• PDB: RCSB:1cqp, PDBe:1cqp, PDBj:1cqp
• PDBsum: 1cqp
• PubMed: 10493852
• UniProt: P20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)