Structure of PDB 3i4k Chain B Binding Site BS01

Receptor Information

>3i4k Chain B (length=370) Species: 1718 (Corynebacterium glutamicum)

DLTIQKVESRILDVPLIRPHGFATTTSTEQHILLVSVHLENGVIGYGEGV
VPGGPWWGGESVETMKALVDGYLAPVLIGRAVSELAGIMADLERVVARAR
YAKAAVDVAMHDAWARSLNVPVRDLLGGTVRDKVDVTWALGVLPLDVAVA
EIEERIEEFGNRSFKLKMGAGDPAEDTRRVAELAREVGDRVSLRIDINAR
WDRRTALHYLPILAEAGVELFEQPTPADDLETLREITRRTNVSVMADESV
WTPAEALAVVKAQAADVIALKTTKHGGLLESKKIAAIAEAGGLACHGATS
LEGPIGTAASLQFAASTKAISYGTELFGPQLLKDTYIVQEFEYKDGQVAI
PQGPGLGVDVDMDKVNFYTR

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: 3i4k Chain B Residue 385

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i4k Crystal structure of Muconate lactonizing enzyme from Corynebacterium glutamicum
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D200 E226 D251
• Binding residue (residue number reindexed from 1): D196 E222 D247
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H24 V55 G58 G91 A143 K169 K171 D200 N202 E226 D251 E252 S253 A273 K275 T276 A302 T303 S304 T328 E329 L330
• Catalytic site (residue number reindexed from 1): H20 V51 G54 G87 A139 K165 K167 D196 N198 E222 D247 E248 S249 A269 K271 T272 A298 T299 S300 T324 E325 L326
• 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

External links

• PDB: RCSB:3i4k, PDBe:3i4k, PDBj:3i4k
• PDBsum: 3i4k
• UniProt: Q8NN12