Structure of PDB 4di8 Chain A Binding Site BS02

Receptor Information
>4di8 Chain A (length=294) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTNDERILSWNETPSKPRYTPPPGAIDAHCHVFGPMAQFPFSPKAKYLP
RDAGPDMLFALRDHLGFARNVIVQASCHGTDNAATLDAIARAQGKARGIA
VVDPAIDEAELAALHEGGMRGIRFNFLKRLVDDAPKDKFLEVAGRLPAGW
HVVIYFEADILEELRPFMDAIPVPIVIDHMGRPDVRQGPDGADMKAFRRL
LDSREDIWFKATCPDRLDPAGPPWDDFARSVAPLVADYADRVIWGTAWPH
PNMQDAIPDDGLVVDMIPRIAPTPELQHKMLVTNPMRLYWSEEM
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 chain4di8 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4di8 Structure and Catalytic Mechanism of LigI: Insight into the Amidohydrolase Enzymes of cog3618 and Lignin Degradation.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H31 H33 Y49 A76 S77 R124 R130 L131 Y156 H180 R217 N253
Binding residue
(residue number reindexed from 1)		H30 H32 Y48 A75 S76 R123 R129 L130 Y155 H179 R216 N252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A248
Catalytic site (residue number reindexed from 1) A247
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:4di8, PDBe:4di8, PDBj:4di8
PDBsum4di8
PubMed22475079
UniProtO87170|LIGI_SPHSK 2-pyrone-4,6-dicarboxylate hydrolase (Gene Name=ligI)

[Back to BioLiP]