Structure of PDB 3muc Chain B Binding Site BS01

Receptor Information
>3muc Chain B (length=360) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALIERIDAIIVDLPTIRQQQTLVVLRVRCSDGVEGIGEATTVGGLAYGYE
SPEGIKANIDAHLAPALIGLAADNINAAMLKLDKLAKGNTFAKSGIESAL
LDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEARHMLEIRR
HRVFKLKIGANPVEQDLKHVVTIKRELGDSASVRVDVNQYWDESQAIRAC
QVLGDNGIDLIEQPISRINRGGQVRLNQRTPAPIMADESIESVEDAFSLA
ADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIGLYGGTMLEGSIGTLAS
AHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTL
DEQRLARFAR
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3muc Chain B Residue 381 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3muc Structural basis for the activity of two muconate cycloisomerase variants toward substituted muconates.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D198 E224 D249
Binding residue
(residue number reindexed from 1)		D186 E212 D237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T53 G56 T141 K167 K169 D198 N200 E224 D249 E250 S251 K273 G300 T301 M302 T326 E327 L328
Catalytic site (residue number reindexed from 1) T41 G44 T129 K155 K157 D186 N188 E212 D237 E238 S239 K261 G288 T289 M290 T314 E315 L316
Enzyme Commision number 5.5.1.1: muconate cycloisomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016853 isomerase activity
GO:0018849 muconate cycloisomerase activity
GO:0018850 chloromuconate cycloisomerase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
GO:0009063 amino acid catabolic process
GO:0042952 beta-ketoadipate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3muc, PDBe:3muc, PDBj:3muc
PDBsum3muc
PubMed10336378
UniProtP08310|CATB_PSEPU Muconate cycloisomerase 1 (Gene Name=catB)

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