Structure of PDB 5e6u Chain A Binding Site BS02

Receptor Information
>5e6u Chain A (length=583) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGAPGEGNSTGSLYQCQS
GTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCDQNTYL
SGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKI
LDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVK
HMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDA
AKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFT
ELQKKIQDLTSFNMELSSSGISADLSRGHAVVGAVGAKDWAGGFLDLKAD
LQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLLASGAPRYQHMGRV
LLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLIGAP
LFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDING
DGLVDVAVGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGR
SIHGVKDLEGDGLADVAVGAESQMIVLSSRPVV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5e6u Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e6u Leukocyte integrin alpha L beta 2 headpiece structures: The alpha I domain, the pocket for the internal ligand, and concerted movements of its loops.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D443 D445 D447 E449 E451
Binding residue
(residue number reindexed from 1)		D435 D437 D439 E441 E443
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0008305 integrin complex

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Biological Process
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Cellular Component
External links
PDB RCSB:5e6u, PDBe:5e6u, PDBj:5e6u
PDBsum5e6u
PubMed26936951
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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