Structure of PDB 3dg7 Chain A Binding Site BS02

Receptor Information
>3dg7 Chain A (length=366) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIVAIGAIPFSIPYTKPLRFASGEVHAAEHVLVRVHTDDGIVGVAEAPP
RPFTYGETQTGIVAVIEQYFAPALIGLTLTEREVAHTRMARTVGNPTAKA
AIDMAMWDALGQSLRLSVSEMLGGYTDRMRVSHMLGFDDPVKMVAEAERI
RETYGINTFKVKVGRRPVQLDTAVVRALRERFGDAIELYVDGNRGWSAAE
SLRAMREMADLDLLFAEELCPADDVLSRRRLVGQLDMPFIADESVPTPAD
VTREVLGGSATAISIKTARTGFTGSTRVHHLAEGLGLDMVMGNQIDGQIG
TACTVSFGTAFERTSRHAGELSNFLDMSDDLLTVPLQISDGQLHRRPGPG
LGIEIDPDKLAHYRTD
Ligand information
Ligand IDMUC
InChIInChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1
InChIKeyHPEKPJGPWNSAAV-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CC(=O)OC1CC(=O)O
OpenEye OEToolkits 1.5.0C1=CC(=O)O[C@H]1CC(=O)O
CACTVS 3.341OC(=O)C[C@@H]1OC(=O)C=C1
ACDLabs 10.04O=C(O)CC1OC(=O)C=C1
CACTVS 3.341OC(=O)C[CH]1OC(=O)C=C1
FormulaC6 H6 O4
Name[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
muconolactone
ChEMBL
DrugBank
ZINC
PDB chain3dg7 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dg7 Evolution of enzymatic activities in the enolase superfamily: stereochemically distinct mechanisms in two families of cis,cis-muconate lactonizing enzymes
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F21 M134 K160 K162 D191 N193 D242 K266 N293 Q294
Binding residue
(residue number reindexed from 1)		F21 M134 K160 K162 D191 N193 D242 K266 N293 Q294
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0046872 metal ion binding
Biological Process
GO:0009234 menaquinone biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3dg7, PDBe:3dg7, PDBj:3dg7
PDBsum3dg7
PubMed19220063
UniProtA0QTN8

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