Structure of PDB 2rin Chain A Binding Site BS01

Receptor Information
>2rin Chain A (length=288) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESCGTVRFSDVGWTDITATTATATTILEALGYETDVKVLSVPVTYTSLKN
KDIDVFLGNWMPTMEADIAPYREDKSVETVRENLAGAKYTLATNAKGAEL
GIKDFKDIAAHKDELDGKIYGIEPGNDGNRLIIDMVEKGTFDLKGFEVVE
SSEQGMLAQVARAEKSGDPIVFLGWEPHPMNANFKLTYLSGGDDVFGPNY
GGATVHTNVRAGYTTECPNVDKLLQNLSFSLQMENEIMGKILNDGEDPEK
AAAAWLKDNPQSIEPWLSGVATKDGGDGLAAVKAALGL
Ligand information
Ligand IDACH
InChIInChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKeyOIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC[N+](C)(C)C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)OCC[N+](C)(C)C
FormulaC7 H16 N O2
NameACETYLCHOLINE
ChEMBLCHEMBL667
DrugBankDB03128
ZINCZINC000003079336
PDB chain2rin 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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PDB2rin Crystal structures of the choline/acetylcholine substrate-binding protein ChoX from Sinorhizobium meliloti in the liganded and unliganded-closed states.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W43 D45 W90 Y119 I152 N156 D157 W205
Binding residue
(residue number reindexed from 1)		W13 D15 W60 Y89 I122 N126 D127 W175
Annotation score4
Binding affinityMOAD: Kd=100uM
PDBbind-CN: -logKd/Ki=4.00,Kd=100uM
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:2rin, PDBe:2rin, PDBj:2rin
PDBsum2rin
PubMed18779321
UniProtQ92N37

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