Structure of PDB 4di9 Chain A Binding Site BS01

Receptor Information
>4di9 Chain A (length=293) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTNDERILSWNETPSKPRYTPPPGAIDAHCHVFGPMAQFPFSPKAKYLPR
DAGPDMLFALRDHLGFARNVIVQASCHGTDNAATLDAIARAQGKARGIAV
VDPAIDEAELAALHEGGMRGIRFNFLKRLVDDAPKDKFLEVAGRLPAGWH
VVIYFEADILEELRPFMDAIPVPIVIDHMGRPDVRQGPDGADMKAFRRLL
DSREDIWFKATCPDRLDPAGPPWDDFARSVAPLVADYADRVIWGTAWPHP
NMQDAIPDDGLVVDMIPRIAPTPELQHKMLVTNPMRLYWSEEM
Ligand information
Ligand ID0GY
InChIInChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-
InChIKeyQWLUKZXOQAQUFQ-NAOWAUKJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O
OpenEye OEToolkits 1.7.6C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O
CACTVS 3.370OC(=O)C=C(C=C(O)C(O)=O)C(O)=O
CACTVS 3.370OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O
FormulaC7 H6 O7
Name(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
ChEMBL
DrugBank
ZINCZINC000100085022
PDB chain4di9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4di9 Structure and Catalytic Mechanism of LigI: Insight into the Amidohydrolase Enzymes of cog3618 and Lignin Degradation.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H31 H33 Y49 A76 S77 R124 R130 L131 Y156 H180 R217 P252 N253
Binding residue
(residue number reindexed from 1)		H29 H31 Y47 A74 S75 R122 R128 L129 Y154 H178 R215 P250 N251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A248
Catalytic site (residue number reindexed from 1) A246
Enzyme Commision number 3.1.1.57: 2-pyrone-4,6-dicarboxylate lactonase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0047554 2-pyrone-4,6-dicarboxylate lactonase activity
Biological Process
GO:0009056 catabolic process
GO:0019619 3,4-dihydroxybenzoate catabolic process
GO:0046274 lignin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4di9, PDBe:4di9, PDBj:4di9
PDBsum4di9
PubMed22475079
UniProtO87170|LIGI_SPHSK 2-pyrone-4,6-dicarboxylate hydrolase (Gene Name=ligI)

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