Structure of PDB 3vi4 Chain D Binding Site BS02

Receptor Information
>3vi4 Chain D (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRCLKANAKSCGECIQAGPNCGWCTNSTFARCDDLEALKKKGCPPDDIEN
PRGSKDIKKNKNVTNRSKGTAEKLKPEDIHQIQPQQLVLRLRSGEPQTFT
LKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRI
GFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTTPFSYKNVLSLTNKGEVF
NELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGF
HFAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQ
TIFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEV
ILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITS
NKCPKKDSDSFKIRPLGFTEEVEVILQYICECE
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 chain3vi4 Chain D Residue 501 [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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PDB3vi4 Crystal structure of alpha5beta1 integrin ectodomain: Atomic details of the fibronectin receptor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E169 N224 D226 P228 E229
Binding residue
(residue number reindexed from 1)		E157 N212 D214 P216 E217
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3vi4, PDBe:3vi4, PDBj:3vi4
PDBsum3vi4
PubMed22451694
UniProtP05556|ITB1_HUMAN Integrin beta-1 (Gene Name=ITGB1)

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