Structure of PDB 6d8v Chain A Binding Site BS01

Receptor Information
>6d8v Chain A (length=269) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVETLVFDGAKTEARAIASDIAGSVGELAAAARTMSGVLGRGHAGQSTD
RAGAINLLKANLEQHGFAFGSWFAEEPKAYDGKDVIDNTERGGNADGAFT
PYWSKDRNGNIQLSTFKADYAAEWYGLAAKSGKGAITQPYLAEGTDVPTT
MTSIAYPVMSNGRMIGVSGVDISLAALADRLSAVKPFGSGRVYLLSQSGK
WLAAPIPELLMKEYDGEGVESVKDALSTGTPRMIENLTYDGNEPFDRVVY
PFSLPDVNAQWLVLVDVPR
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 chain6d8v Chain A Residue 402 [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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PDB6d8v Structure of the sensory domain of McpX fromSinorhizobium meliloti, the first known bacterial chemotactic sensor for quaternary ammonium compounds.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W109 Y139 F153 W161 Y177 A179 E180 G181 D208
Binding residue
(residue number reindexed from 1)		W72 Y102 F116 W124 Y140 A142 E143 G144 D171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.42,Kd=3.8uM
Enzymatic activity
Enzyme Commision number ?
External links