Structure of PDB 3bqn Chain B Binding Site BS01

Receptor Information
>3bqn Chain B (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI
Ligand information
Ligand IDBQN
InChIInChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
InChIKeyZRIKDHLPCRURPX-CSKARUKUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
CACTVS 3.341FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
ACDLabs 10.04O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
FormulaC27 H22 F6 N2 O3 S
Name4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
ChEMBLCHEMBL487705
DrugBank
ZINCZINC000039046720
PDB chain3bqn Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3bqn Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F153 V157 Y166 I235 Y257 I259 F285 K287 E301 L302 K305
Binding residue
(residue number reindexed from 1)		F26 V30 Y39 I108 Y130 I132 F158 K160 E174 L175 K178
Annotation score1
Binding affinityMOAD: ic50=2.5nM
PDBbind-CN: -logKd/Ki=8.60,IC50=2.5nM
BindingDB: IC50=2.5nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3bqn, PDBe:3bqn, PDBj:3bqn
PDBsum3bqn
PubMed18783948
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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