Structure of PDB 7was Chain A Binding Site BS02

Receptor Information
>7was Chain A (length=363) Species: 4558 (Sorghum bicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SARNEEDESCMFALKLLGGFAVPFTIKAVIELGVMDQLLTAERAMSAEEL
VAAAVAAQLPRPEVACTMVDRLLRFLASHSVVRCTTEVVVGTDDATTTTC
CRRSYAASPVCKWFARNGVEDSVLPLGMMILNKTFLDSWQNITDAVLEGA
APFEKTYGMPMFEYLSTNGPLNTVFHEAMANHSMIITKKLLKFFRGFEGL
DVLVDVGGGNGTTLQMIRGQYKNMRGINYDLPHVIAQAAPVEGVEHVGGS
MFDNIPRGNAVLLKWILHDWDDKACIKILKNCYTALHVRGKVIVLEYVVP
DEPEPTLAAQGAFELDLTMLVTFGSGKERTQREFSELAMEAGFSREFKAT
YIFANVWALEFTK
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 chain7was Chain A Residue 402 [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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PDB7was Regioselective stilbene O-methylations in Saccharinae grasses.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		G221 Y243 D244 S264 M265 W284
Binding residue
(residue number reindexed from 1)		G207 Y229 D230 S250 M251 W270
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009058 biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7was, PDBe:7was, PDBj:7was
PDBsum7was
PubMed37308495
UniProtA0A1B6PFV1

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