Structure of PDB 6e6i Chain C Binding Site BS02

Receptor Information
>6e6i Chain C (length=332) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIDCHGHVSAPVELWAYKASLLAHRGSHGRGGVKVTDEQIIAAAHHKET
WPDGHIELLHNHGTDMQLISPRPFQMMNSAKPARVVHWFCEEVNTLIHRQ
CTLIPEMFIPVAGLPQVAGEPIENVFAEMDRCVSMGFKGFLLNPDPYENG
AEEAPPLGDRYWYPLYEKLCELDLPAHIHATGSQSERSPYSLHFINEETI
ATYNLCTSSVFDDFPQLKVVVSHGGGAIPYQLGRFESQSRRSKHLFSERM
AKLYFDTVLYTEGALRLLIETVGPERCLFGSECPGVGSTIDPATGKQMDH
IAPFIQKFDFLSDADKKLIFEDNARKVFNLEV
Ligand information
Ligand IDHVS
InChIInChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
InChIKeyJCSKQBIZFFCCKU-UVTPKQPNSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]
CACTVS 3.385CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O
ACDLabs 12.01C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]
OpenEye OEToolkits 2.0.6CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[O-]
CACTVS 3.385CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O
FormulaC13 H11 O4
Name(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
ChEMBL
DrugBank
ZINC
PDB chain6e6i Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e6i Metal- and Serine-Dependent Meta-Cleavage Product Hydrolases Utilize Similar Nucleophile-Activation Strategies
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H6 H8 W51 R72 P73 F74 H179 F194 H223 E282 G285 V286
Binding residue
(residue number reindexed from 1)		H6 H8 W51 R72 P73 F74 H179 F194 H223 E282 G285 V286
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016829 lyase activity
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0019748 secondary metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6e6i, PDBe:6e6i, PDBj:6e6i
PDBsum6e6i
PubMed
UniProtG2IN02

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