Structure of PDB 1u1i Chain C Binding Site BS02

Receptor Information
>1u1i Chain C (length=392) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [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 IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1u1i Chain C Residue 1196 [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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PDB1u1i Reaching for Mechanistic Consensus Across Life Kingdoms: Structure and Insights into Catalysis of the myo-Inositol-1-phosphate Synthase (mIPS) from Archaeoglobus fulgidus
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G807 Y809 G810 I811 V812 E857 I858 T899 V947 A948 S949 T950 Y985 D1025 G1026 T1028 Y1060 D1061 K1074 D1132 A1136
Binding residue
(residue number reindexed from 1)		G7 Y9 G10 I11 V12 E57 I58 T99 V147 A148 S149 T150 Y185 D225 G226 T228 Y260 D261 K274 D332 A336
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1025 K1167
Catalytic site (residue number reindexed from 1) D225 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:1u1i, PDBe:1u1i, PDBj:1u1i
PDBsum1u1i
PubMed15628862
UniProtO28480

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