Structure of PDB 2b4m Chain A Binding Site BS01

Receptor Information
>2b4m Chain A (length=264) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAAEQVNKTIIGIDPGSGIMSLTDKAMKDYDLNDWTLISASSAAMTATLK
KSYDRKKPIIITGWTPHWMFSRYKLKYLDDPKQSYGSAEEIHTITRKGFS
KEQPNAAKLLSQFKWTQDEMGEIMIKVEEGEKPAKVAAEYVNKHKDQIAE
WTKGVQKVKGDKINLAYVAWDSEIASTNVIGKVLEDLGYEVTLTQVEAGP
MWTAIATGSADASLSAWLPNTHKAYAAKYKGKYDDIGTSMTGVKMGLVVP
QYMKNVNSIEDLKK
Ligand information
Ligand IDPBE
InChIInChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
InChIKeyCMUNUTVVOOHQPW-LURJTMIESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1(CCCC1C(=O)O)C
ACDLabs 10.04O=C(O)C1[N+](C)(C)CCC1
CACTVS 3.341C[N+]1(C)CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C[N+]1(CCC[C@H]1C(=O)O)C
CACTVS 3.341C[N+]1(C)CCC[CH]1C(O)=O
FormulaC7 H14 N O2
Name1,1-DIMETHYL-PROLINIUM;
PROLINE BETAINE
ChEMBL
DrugBank
ZINCZINC000002528042
PDB chain2b4m Chain A Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b4m Molecular Determinants for Substrate Specificity of the Ligand-binding Protein OpuAC from Bacillus subtilis for the Compatible Solutes Glycine Betaine and Proline Betaine.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S25 G26 I27 W72 W178 W225 T229
Binding residue
(residue number reindexed from 1)		S17 G18 I19 W64 W170 W217 T221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.53,Kd=295uM
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
GO:0045121 membrane raft

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2b4m, PDBe:2b4m, PDBj:2b4m
PDBsum2b4m
PubMed16445940
UniProtP46922|OPUAC_BACSU Glycine betaine-binding protein OpuAC (Gene Name=opuAC)

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