Structure of PDB 3vi3 Chain D Binding Site BS01

Receptor Information
>3vi3 Chain D (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRCLKANAKSCGECIQAGPNCGWCTNSTFRCDDLEALKKKGCPPDDIENP
RGSKDIKKNKNVTNRSKGTAEKLKPEDIHQIQPQQLVLRLRSGEPQTFTL
KFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDFRIG
FGSFVEKTVMPYISTTPAKLRNPCTSEQNCTTPFSYKNVLSLTNKGEVFN
ELVGKQRISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFH
FAGDGKLGGIVLPNDGQCHLENNMYTMSHYYDYPSIAHLVQKLSENNIQT
IFAVTEEFQPVYKELKNLIPKSAVGTLSANSSNVIQLIIDAYNSLSSEVI
LENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISIGDEVQFEISITSN
KCPKKDSDSFKIRPLGFTEEVEVILQYICECE
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 chain3vi3 Chain D Residue 2001 [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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PDB3vi3 Crystal structure of alpha5beta1 integrin ectodomain: Atomic details of the fibronectin receptor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S134 D137 D138 A342
Binding residue
(residue number reindexed from 1)		S121 D124 D125 A329
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3vi3, PDBe:3vi3, PDBj:3vi3
PDBsum3vi3
PubMed22451694
UniProtP05556|ITB1_HUMAN Integrin beta-1 (Gene Name=ITGB1)

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