Structure of PDB 2reg Chain A Binding Site BS01

Receptor Information
>2reg Chain A (length=290) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPESCGTVRFSDVGWTDITATTATATTILEALGYETDVKVLSVPVTYTSL
KNKDIDVFLGNWMPTMEADIAPYREDKSVETVRENLAGAKYTLATNAKGA
ELGIKDFKDIAAHKDELDGKIYGIEPGNDGNRLIIDMVEKGTFDLKGFEV
VESSEQGMLAQVARAEKSGDPIVFLGWEPHPMNANFKLTYLSGGDDVFGP
NYGGATVHTNVRAGYTTECPNVDKLLQNLSFSLQMENEIMGKILNDGEDP
EKAAAAWLKDNPQSIEPWLSGVATKDGGDGLAAVKAALGL
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 chain2reg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2reg Crystal structures of the choline/acetylcholine substrate-binding protein ChoX from Sinorhizobium meliloti in the liganded and unliganded-closed states.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W43 W90 Y119 N156 D157 W205
Binding residue
(residue number reindexed from 1)		W15 W62 Y91 N128 D129 W177
Annotation score4
Binding affinityMOAD: Kd=2.3uM
PDBbind-CN: -logKd/Ki=5.64,Kd=2.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
GO:0033265 choline binding
Biological Process
GO:0015871 choline transport
GO:0055085 transmembrane transport
Cellular Component
GO:0042597 periplasmic space
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:2reg, PDBe:2reg, PDBj:2reg
PDBsum2reg
PubMed18779321
UniProtQ92N37

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