Structure of PDB 3e3c Chain A Binding Site BS01

Receptor Information
>3e3c Chain A (length=118) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSMIMKDGIYSIIFISNEDSCGEGILIKNGNMITGGDIASVYQGV
LSEDEDIILHVHRYNYEIPSVLNIEQDYQLVIPKKVLSNDNNLTLHCHVR
GNEKLFVDVYAKFIEPLV
Ligand information
Ligand IDHHG
InChIInChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyFIMVTNBZKNVWDN-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
CACTVS 3.341CCCCCC(=O)OC[C@H](O)CO[P](O)(O)=O
CACTVS 3.341CCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(=O)OCC(COP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OCC(O)COC(=O)CCCCC
FormulaC9 H19 O7 P
Name(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE;
1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
ChEMBL
DrugBankDB04199
ZINCZINC000002392216
PDB chain3e3c Chain A Residue 150 [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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PDB3e3c Identification and characterization of the lipid binding property of GrlR, a locus of enterocyte effacement regulator.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F12 L24 S38 Y40 S63 V64 Y71
Binding residue
(residue number reindexed from 1)		F19 L31 S45 Y47 S70 V71 Y78
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM
Enzymatic activity
Enzyme Commision number ?
External links