Structure of PDB 2oi2 Chain A Binding Site BS02

Receptor Information
>2oi2 Chain A (length=285) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVGVGQAHSKIILIGEHAVVYGYPAISLPLLEVEVTCKVVPAESPWRLYE
EDTLSMAVYASLEYLNITEACIRCEIDEKRGMGSSAAISIAAIRAVFDYY
QADLPHDVLEILVNRAEMIAHMNPSGLDAKTCLSDQPIRFIKNVGFTELE
MDLSAYLVIADTGVYGHTREAIQVVQNKGKDALPFLHALGELTQQAEIAI
SQKDAEGLGQILSQAHLHLKEIGVSSLEADSLVETALSHGALGAKMSGGG
LGGCIIALVTNLTHAQELAERLEEKGAVQTWIESL
Ligand information
Ligand IDDP6
InChIInChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
InChIKeySIGQQUBJQXSAMW-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@](CCO[P@@](=O)(O)OP(=O)(O)O)(CC(=O)O)O
ACDLabs 10.04O=P(OP(=O)(OCCC(O)(C)CC(=O)O)O)(O)O
OpenEye OEToolkits 1.5.0CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
CACTVS 3.341C[C@@](O)(CCO[P@](O)(=O)O[P](O)(O)=O)CC(O)=O
CACTVS 3.341C[C](O)(CCO[P](O)(=O)O[P](O)(O)=O)CC(O)=O
FormulaC6 H14 O10 P2
Name(3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID
ChEMBLCHEMBL235881
DrugBank
ZINCZINC000008216889
PDB chain2oi2 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oi2 Crystal structure of the Streptococcus pneumoniae mevalonate kinase in complex with diphosphomevalonate.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K13 H20 V22 S92 S132 D135 T175 G255 G256
Binding residue
(residue number reindexed from 1)		K10 H17 V19 S85 S125 D128 T168 G248 G249
Annotation score3
Binding affinityMOAD: Kd=500nM
PDBbind-CN: -logKd/Ki=6.30,Kd=500nM
Enzymatic activity
Enzyme Commision number 2.7.1.36: mevalonate kinase.
Gene Ontology
Molecular Function
GO:0004496 mevalonate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0016310 phosphorylation
GO:0019287 isopentenyl diphosphate biosynthetic process, mevalonate pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2oi2, PDBe:2oi2, PDBj:2oi2
PDBsum2oi2
PubMed17400916
UniProtA0A0H2UNK6

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