Structure of PDB 3e0x Chain A Binding Site BS01

Receptor Information
>3e0x Chain A (length=245) Species: 1488 (Clostridium acetobutylicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMLHYVHVGNKKSPNTLLFVHGSGCNLKIFGELEKYLEDYNCILLDLK
GHGESKGQCPSTVYGYIDNVANFITNSEVTKHQKNITLIGYSMGGAIVLG
VALKKLPNVRKVVSLSGGARFDKLDKDFMEKIYHNQLDNNYLLECIGGID
NPLSEKYFETLEKDPDIMINDLIACKLIDLVDNLKNIDIPVKAIVAKDEL
LTLVEYSEIIKKEVENSELKIFETGKHFLLVVNAKGVAEEIKNFI
Ligand information
Ligand IDOXE
InChIInChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
InChIKeyCTQNGGLPUBDAKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1ccccc1C
ACDLabs 10.04c1cccc(c1C)C
FormulaC8 H10
NameORTHO-XYLENE
ChEMBLCHEMBL45005
DrugBank
ZINCZINC000000968282
PDB chain3e0x Chain A Residue 243 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e0x The crystal structure of a Lipase-esterase related protein from Clostridium acetobutylicum ATCC 824
Resolution1.45 Å
Binding residue
(original residue number in PDB)		G21 S22 Y88 S89 L139 L198 H224
Binding residue
(residue number reindexed from 1)		G24 S25 Y91 S92 L142 L201 H227
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links