Structure of PDB 3f78 Chain B Binding Site BS01

Receptor Information
>3f78 Chain B (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIY
Ligand information
Ligand IDICF
InChIInChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1
InChIKeyPIWKPBJCKXDKJR-PVQJCKRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(F)(F)F)(OC(F)F)Cl
CACTVS 3.341FC(F)O[C@@H](Cl)C(F)(F)F
CACTVS 3.341FC(F)O[CH](Cl)C(F)(F)F
OpenEye OEToolkits 1.5.0[C@H](C(F)(F)F)(OC(F)F)Cl
ACDLabs 10.04(2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
FormulaC3 H2 Cl F5 O
Name1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER;
ISOFLURANE
ChEMBL
DrugBank
ZINCZINC000003812960
PDB chain3f78 Chain B Residue 2 [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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PDB3f78 Crystal structure of isoflurane bound to integrin LFA-1 supports a unified mechanism of volatile anesthetic action in the immune and central nervous systems.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		I235 Y257 K287 E301 L302 K305 Y307
Binding residue
(residue number reindexed from 1)		I108 Y130 K160 E174 L175 K178 Y180
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3f78, PDBe:3f78, PDBj:3f78
PDBsum3f78
PubMed19332643
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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