Structure of PDB 6dxs Chain C Binding Site BS02

Receptor Information
>6dxs Chain C (length=342) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMIIDCHGHYTVLPKAHDEWREQQKAAFKAGQPAPPYPEISDDEIRETIE
ANQLRLIKERGADMTIFSPRASAMAPHVGDQSVAVPWAQACNNLIARVVD
LFPETFAGVCMLPQSPEADMTSSIAELERCVNELGFIGCNLNPDPGGGHF
KHPPLTDRFWYPFYEKMVELDVPAMIHVSGSCNPAMHATGAYYLAADTIA
FMQLLQGNLFADFPTLRFIIPHGGGAVPYHWGRFRGLADMLKQPSLDTLL
MNNVFFDTCVYHQPGINLLADVIDNKNILFGSQMVGAVRGIDPTTGHYFD
DTKRYIDALDISDQERHAIFEGNTRRVFPRLDAKLKARGLLE
Ligand information
Ligand IDHJ7
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-
InChIKeyPOTZSFVTPSBXLW-IWQZZHSRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC(=CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O
OpenEye OEToolkits 2.0.6C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O
ACDLabs 12.01C(\C=C(\CC(O)=O)C(O)=O)(=O)C(O)=O
FormulaC7 H6 O7
Name(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid;
(3Z)-2-keto-4-carboxy-3-hexenedioate
ChEMBL
DrugBank
ZINCZINC000001530142
PDB chain6dxs Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dxs Structure and Reaction Mechanism of the LigJ Hydratase: An Enzyme Critical for the Bacterial Degradation of Lignin in the Protocatechuate 4,5-Cleavage Pathway.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H8 H10 R71 S73 H178 Y194 H223 Q284 G287 A288
Binding residue
(residue number reindexed from 1)		H7 H9 R70 S72 H177 Y193 H222 Q283 G286 A287
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.-
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:0009056 catabolic process
GO:0019748 secondary metabolic process
GO:0046274 lignin catabolic 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:6dxs, PDBe:6dxs, PDBj:6dxs
PDBsum6dxs
PubMed30207699
UniProtG2IQQ5|LIGJ_SPHSK 2-keto-4-carboxy-3-hexenedioate hydratase (Gene Name=ligJ)

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