Structure of PDB 5e6s Chain C Binding Site BS04

Receptor Information
>5e6s Chain C (length=578) 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
ELQKLTSFNMELSSSGISADLSRGHAVVGAVGAKDWAGGFLDLKADLQDD
TFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLLASGAPRYQHMGRVLLFQ
EPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLIGAPLFYG
EQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLV
DVAVGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHG
VKDLEGDGLADVAVGAESQMIVLSSRPV
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 C Residue 2004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D565 D569 L571 D573
Binding residue
(residue number reindexed from 1)		D553 D557 L559 D561
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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