Structure of PDB 3r6u Chain A Binding Site BS01

Receptor Information
>3r6u Chain A (length=272) Species: 535025 (Bacillus subtilis subsp. subtilis str. JH642) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTIKIGAQSMSESEIIASMLGQLIEHHTDLKTTTIKNLGSNAVQQQALMN
GEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSY
GFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQ
DFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKML
KDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEV
DGNLKEPSVVAKEYLEKHRYFE
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain3r6u Chain A Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r6u The Crystal Structure of the Substrate-Binding Protein OpuBC from Bacillus subtilis in Complex with Choline.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		Y71 D74 N115 Y117 Y197 Y221
Binding residue
(residue number reindexed from 1)		Y60 D63 N104 Y106 Y186 Y210
Annotation score4
Binding affinityMOAD: Kd=30.5uM
PDBbind-CN: -logKd/Ki=4.52,Kd=30.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006865 amino acid transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3r6u, PDBe:3r6u, PDBj:3r6u
PDBsum3r6u
PubMed21658392
UniProtQ45462|OPUBC_BACSU Choline-binding protein (Gene Name=opuBC)

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