Structure of PDB 7cns Chain A Binding Site BS01

Receptor Information

>7cns Chain A (length=386) Species: 69014 (Thermococcus kodakarensis KOD1)

MYLTKEEELILAGEYGYALQKAMEILVALGDIYGADRLIPIKSAQVAGVS
YKNIGDAGIEFLRDFVEAGAKVSVYTTLNPAGIGDDEFMEKQMEVLELYR
KMGIEVTSTCTPYYGANLPKFGDHIAWSESSAVSFANSILGARTNREGGP
SSLAAAIVGKTPNYGLHLDENRKATVIVDVKAKVKTFADYSVLGYHVGKT
LGNDVPYFKNLKPEKTEFLKELGAAMGATGSIALYHVEGETPEYREAITD
KLETITVEDSDLKAVRESFQDDWSDIDMILIGCPHASLPEVKEIAELLRM
RGKPLKIPLFITASRAVKALADALGYTEIIERYNGKIIPDSCFVVSPIKG
WYRGIATNSGKSAFYFRSFGFSVRLDDVENLIKEAP

Ligand information

• Ligand ID: PMV
• InChI: InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1
• InChIKey: OKZYCXHTTZZYSK-ZCFIWIBFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CCOP(=O)(O)O)(CC(=O)O)O
  CACTVS 3.341: C[C](O)(CCO[P](O)(O)=O)CC(O)=O
  CACTVS 3.341: C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@](CCOP(=O)(O)O)(CC(=O)O)O
  ACDLabs 10.04: O=P(O)(O)OCCC(O)(C)CC(=O)O
• Formula: C6 H13 O7 P
• Name: (3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID;
  PHOSPHOMEVALONATE
• ZINC: ZINC000001532853
• PDB chain: 7cns Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cns Crystal structures of aconitase X enzymes from bacteria and archaea provide insights into the molecular evolution of the aconitase superfamily.
• Resolution: 1.902 Å
• Binding residue (original residue number in PDB): A47 G48 V49 S50 N53 N79 P80 E129 S130 V345 K361
• Binding residue (residue number reindexed from 1): A47 G48 V49 S50 N53 N79 P80 E129 S130 V345 K361
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process

External links

• PDB: RCSB:7cns, PDBe:7cns, PDBj:7cns
• PDBsum: 7cns
• PubMed: 34099860
• UniProt: Q5JGJ6