Structure of PDB 3qvt Chain A Binding Site BS01

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 IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain3qvt Chain A Residue 396 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		G7 G10 I11 V12 E57 I58 R59 T99 V147 A148 S149 T150 Y185 D225 G226 T228 Y260 D261 K274 D332
Binding residue
(residue number reindexed from 1)		G7 G10 I11 V12 E57 I58 R59 T99 V147 A148 S149 T150 Y185 D225 G226 T228 Y260 D261 K274 D332
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
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Biological Process
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Cellular Component
External links
PDB RCSB:3qvt, PDBe:3qvt, PDBj:3qvt
PDBsum3qvt
PubMed22261071
UniProtO28480

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