Structure of PDB 4m0x Chain A Binding Site BS01

Receptor Information

>4m0x Chain A (length=369) Species: 37919 (Rhodococcus opacus)

TTITEMSATIVDLPSRRPHKFAATTMHHQSIVLVRVRDSDGGEGIGEAVT
PGGPWWGGESVETIKTIIDQYLAPVIIGRDPSTIGVASQSMDGLVFGNSV
AKAAIETALWDDRERRSRIPVSDLLGGLRRKRIPITWAFSAGSASDLIDE
AAQKLDVGHRSFKFKMGAEPADTDSRRVLDVLECIPDECAVIVDPNGRWS
ELEAHRWLPILADAGVTVAEQPIARWNTDGLARLRDKLSIPIMADESVTT
VQQAIALADAGAVSAFAIKIPKSGGLSRAREIAAIAEASGLACFGAATPE
SSVMGAISAQLYGTMPDLSVGCELFGPGLLIDEVVTEPLKYDRGELLIPT
GPGSGVNLDEERLRKYSRD

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4m0x Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4m0x Structural basis for the substrate specificity and the absence of dehalogenation activity in 2-chloromuconate cycloisomerase from Rhodococcus opacus 1CP.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): D196 E222 D247
• Binding residue (residue number reindexed from 1): D194 E220 D245
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T52 G55 A140 K165 K167 D196 N198 E222 D247 E248 S249 A269 K271 A298 A299 T300 C324 E325 L326
• Catalytic site (residue number reindexed from 1): T50 G53 A138 K163 K165 D194 N196 E220 D245 E246 S247 A267 K269 A296 A297 T298 C322 E323 L324

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

External links

• PDB: RCSB:4m0x, PDBe:4m0x, PDBj:4m0x
• PDBsum: 4m0x
• PubMed: 24768773
• UniProt: Q8G9L1