Structure of PDB 1xuo Chain B Binding Site BS01

Receptor Information
>1xuo Chain B (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTEL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1xuo Chain B Residue 312 [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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PDB1xuo 1,4-Diazepane-2,5-diones as novel inhibitors of LFA-1
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S139 S141 D239
Binding residue
(residue number reindexed from 1)		S12 S14 D112
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1xuo, PDBe:1xuo, PDBj:1xuo
PDBsum1xuo
PubMed15686945
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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