Structure of PDB 5e6s Chain A Binding Site BS03

Receptor Information
>5e6s Chain A (length=579) 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
ELQKKILTSFNMELSSSGISADLSRGHAVVGAVGAKDWAGGFLDLKADLQ
DDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLLASGAPRYQHMGRVLL
FQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLIGAPLF
YGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDG
LVDVAVGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSI
HGVKDLEGDGLADVAVGAESQMIVLSSRP
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 chain5e6s Chain A Residue 2003 [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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PDB5e6s Leukocyte integrin alpha L beta 2 headpiece structures: The alpha I domain, the pocket for the internal ligand, and concerted movements of its loops.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D505 N507 D509 L511 D513
Binding residue
(residue number reindexed from 1)		D495 N497 D499 L501 D503
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:5e6s, PDBe:5e6s, PDBj:5e6s
PDBsum5e6s
PubMed26936951
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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