Structure of PDB 7n9d Chain B Binding Site BS02

Receptor Information

>7n9d Chain B (length=256) Species: 1291540 (Methanomethylophilus alvi)

VPRGSHMILIKLGGSVITDKSEYHKFNKETVSRLADEIRRSGQDVMVVHG
AGSFGHVIAKKYAIQDGHVDDGQIPAAARAMCDTRELSSMVVEELLAQGI
PAVSVAPGSCFVMEDGKLIVDNEEPIRRLADLGIMPVMFGDVVPDRKKGF
AIVSGDQCMEVLCRMFDPEKVVFVSDIDGLYTADPKTDKKARLIGEVTRK
KLDEALTDVTGGVHSKMEAMLRMTDRNRRCYLVNGNAPNRLYSLLKGETV
TCTVAK

Ligand information

• Ligand ID: 0XI
• InChI: InChI=1S/C10H13O4P/c1-9(7-8-14-15(11,12)13)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,11,12,13)/b9-7+
• InChIKey: ZTZVGLLIAUIWHJ-VQHVLOKHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C/C(=C\COP(=O)(O)O)/c1ccccc1
  ACDLabs 12.01: C/C(=C\COP(=O)(O)O)c1ccccc1
  CACTVS 3.385: CC(=CCO[P](O)(O)=O)c1ccccc1
  OpenEye OEToolkits 2.0.7: CC(=CCOP(=O)(O)O)c1ccccc1
  CACTVS 3.385: C\C(=C/CO[P](O)(O)=O)c1ccccc1
• Formula: C10 H13 O4 P
• Name: (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate
• PDB chain: 7n9d Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n9d Molecular Basis for the Substrate Promiscuity of Isopentenyl Phosphate Kinase from Candidatus methanomethylophilus alvus .
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): K5 G44 A45 G49 H50 A53 A74 G134 D135 V136 I146 S148 G149 T209
• Binding residue (residue number reindexed from 1): K11 G50 A51 G55 H56 A59 A80 G140 D141 V142 I152 S154 G155 T210
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.4.26: isopentenyl phosphate kinase.

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0016301 kinase activity
• GO:0102043 isopentenyl phosphate kinase activity

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0016310 phosphorylation

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:7n9d, PDBe:7n9d, PDBj:7n9d
• PDBsum: 7n9d
• PubMed: 34905349
• UniProt: M9SEQ1