Structure of PDB 3i6t Chain B Binding Site BS01

Receptor Information

>3i6t Chain B (length=364) Species: 290400 (Jannaschia sp. CCS1)

QIIAGFTLWHLSLPVTARRDHGIGSVAGAVEVVVLRLQADSGAVGYGEAS
PWVVFTGSVEATYAALDRYLRPLVLGRAVGDHAAIMEDARAAVAHCTEAK
AALDTALYDLRARIAGVPVWALLGGRCRDRIPLSCSIADPDFDKDLALMQ
RLQDDDVRIIKLKTGFKDHAFDMMRLERLRADFPAFDIRVDYNQGLHHDV
ALARVRDVATFKPTFIEQPVKAHLRGLMARIRDAVDVPLLADESIFGPED
MAEHPEIADGVSIKIMKSGGLTRAQTVARMAAARGLSAYGGDMFEAGLAH
LAGAHMIAATPEITLGCEFYQATYFLCDDILAAPFPVADGHVLVPDTPGL
GVDVDEDALARFAV

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3i6t Chain B Residue 381

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i6t Crystal structure of muconate cycloisomerase from Jannaschia sp.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D196 E222 D247
• Binding residue (residue number reindexed from 1): D191 E217 D242
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R24 S141 K166 K168 D196 N198 E222 D247 E248 S267 K269 G296 D297 M298 C322 E323 F324
• Catalytic site (residue number reindexed from 1): R19 S136 K161 K163 D191 N193 E217 D242 E243 S262 K264 G291 D292 M293 C317 E318 F319
• Enzyme Commision number: 5.5.1.1: muconate cycloisomerase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003824 catalytic activity
• GO:0016853 isomerase activity
• GO:0018849 muconate cycloisomerase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009063 amino acid catabolic process

External links

• PDB: RCSB:3i6t, PDBe:3i6t, PDBj:3i6t
• PDBsum: 3i6t
• UniProt: Q28SI7