Structure of PDB 6k96 Chain A Binding Site BS01

Receptor Information
>6k96 Chain A (length=333) Species: 212427 (Streptomyces citricolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESIRLAVAGVGNNISALFQGAELYRKMSAEGVAEADFPGIKRPRIGGIGV
SDLTFVAAFDLHPNKVGVPFKDAVLAEPNNYPLLGVELPDPGFSVDAGLT
EEDADPSSPAFRRIVERLRESKAEVLLYSLPTGLQWAAIAYARAALEAKV
AFVNCTPELVARTPELLEEFEKAGVPLIGDDLASHLGTSVVHRALLGLLS
ERGLSLASSYQLNLGGNEDFRNLRTSNVEVIPSAGYVAHLKDHKVAMLNI
EGLGWAGTPVSIDLKLKVQDSSNAAGVIIDLIRIAAAARRVGFGGFSAAA
VKVLKSPAGGHPSYTSEDVAEAYRQLDAVTEAM
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 chain6k96 Chain A Residue 400 [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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PDB6k96 Stereochemistry in the Reaction of themyo-Inositol Phosphate Synthase Ortholog Ari2 during Aristeromycin Biosynthesis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G11 V12 G13 N14 N15 F61 D62 L63 K67 S131 L132 P133 T134 Y143 L184 D221 A296
Binding residue
(residue number reindexed from 1)		G9 V10 G11 N12 N13 F59 D60 L61 K65 S129 L130 P131 T132 Y141 L182 D219 A274
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004512 inositol-3-phosphate synthase activity
Biological Process
GO:0006021 inositol biosynthetic process
GO:0008654 phospholipid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6k96, PDBe:6k96, PDBj:6k96
PDBsum6k96
PubMed31825604
UniProtA0A1B4ZC85

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