Structure of PDB 3qvt Chain A Binding Site BS03

Receptor Information
>3qvt Chain A (length=392) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVWLVGAYGIVSTTAMVGARAIERGIAPKIGLVSELPHFEGIEKYAPFS
FEFGGHEIRLLSNAYEAAKEHWELNRHFDREILEAVKSDLEGIVARKGTA
LNCGSGIKELGDIKTLEGEGLSLAEMVSRIEEDIKSFADDETVVINVAST
EPLPNYSEEYHGSLEGFERMIDEDRKEYASASMLYAYAALKLGLPYANFT
PSPGSAIPALKELAEKKGVPHAGNDGKTGETLVKTTLAPMFAYRNMEVVG
WMSYNILGDYDGKVLSARDNKESKVLSKDKVLEKMLGYSPYSITEIQYFP
SLVDNKTAFDFVHFKGFLGKLMKFYFIWDAIDAIVAAPLILDIARFLLFA
KKKGVKGVVKEMAFFFKSPMDTNVINTHEQFVVLKEWYSNLK
Ligand information
Ligand IDKPG
InChIInChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1
InChIKeyGGBBRMAUDBKNLU-WISUUJSJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(=O)[C@H]([C@@H]([C@@H](C(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C(=O)C(C(C(C(O)O)O)O)O)OP(=O)(O)O
CACTVS 3.370OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
CACTVS 3.370OC(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
FormulaC6 H13 O10 P
Name[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098209084
PDB chain3qvt Chain A Residue 520 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qvt Crystal structure of a trapped catalytic intermediate suggests that forced atomic proximity drives the catalysis of mIPS.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G229 E230 T231 N255 K274 K278 I296 K306 D332 K367
Binding residue
(residue number reindexed from 1)		G229 E230 T231 N255 K274 K278 I296 K306 D332 K367
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D225 K274 K306 K367
Catalytic site (residue number reindexed from 1) D225 K274 K306 K367
Enzyme Commision number 5.5.1.4: inositol-3-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004512 inositol-3-phosphate synthase activity
Biological Process
GO:0006021 inositol biosynthetic process
GO:0006629 lipid metabolic process
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3qvt, PDBe:3qvt, PDBj:3qvt
PDBsum3qvt
PubMed22261071
UniProtO28480

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