Structure of PDB 1kaq Chain A Binding Site BS01

Receptor Information
>1kaq Chain A (length=186) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIGIFGGTFDPPHNGHLLMANEVLYQAGLDEIWFMPNQIPPHKQNEDYT
DSFHRVEMLKLAIQSNPSFKLELVEMEREGPSYTFDTVSLLKQRYPNDQL
FFIIGADMIEYLPKWYKLDELLNLIQFIGVKRPGFHVETPYPLLFADVPE
FEVSSTMIRERFKSKKPTDYLIPDKVKKYVEENGLY
Ligand information
Ligand IDDND
InChIInChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeySENPVEZBRZQVST-HISDBWNOSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
FormulaC21 H27 N6 O15 P2
NameNICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+
ChEMBL
DrugBankDB04099
ZINCZINC000008216447
PDB chain1kaq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kaq Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F7 G8 G9 T10 H15 H18 M21 N39 P43 H44 T85 G106 M109 W116 Y117 R133 V154
Binding residue
(residue number reindexed from 1)		F6 G7 G8 T9 H14 H17 M20 N38 P42 H43 T84 G105 M108 W115 Y116 R132 V153
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kaq, PDBe:1kaq, PDBj:1kaq
PDBsum1kaq
PubMed11704676
UniProtP54455|NADD_BACSU Nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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