Structure of PDB 1kqo Chain A Binding Site BS01

Receptor Information
>1kqo Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDA
YKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQE
KLEAAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGND
AQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPD
LVQEYIEKHNLYSSESEDRNAGVILAPLQRNTA
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 chain1kqo Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kqo Structure of Hhuman of Nicotinamide/Nicotinic Acid Mononucleotide Adenylyltransferase. Basis for the dual substrate specificity and activation of the oncolytic agent tiazofurin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C14 G15 S16 M23 L27 Y55 K57 W92 E94 T95 C155 G156 L159 L168 W169
Binding residue
(residue number reindexed from 1)		C10 G11 S12 M19 L23 Y51 K53 W88 E90 T91 C113 G114 L117 L126 W127
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.1: nicotinamide-nucleotide adenylyltransferase.
2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000309 nicotinamide-nucleotide adenylyltransferase activity
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
GO:0070566 adenylyltransferase activity
GO:0140768 protein ADP-ribosyltransferase-substrate adaptor activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0009611 response to wounding
GO:0019363 pyridine nucleotide biosynthetic process
GO:0043410 positive regulation of MAPK cascade
GO:0043524 negative regulation of neuron apoptotic process
GO:0045892 negative regulation of DNA-templated transcription
GO:1902511 negative regulation of apoptotic DNA fragmentation
GO:1990966 ATP generation from poly-ADP-D-ribose
Cellular Component
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0016604 nuclear body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kqo, PDBe:1kqo, PDBj:1kqo
PDBsum1kqo
PubMed11788603
UniProtQ9HAN9|NMNA1_HUMAN Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (Gene Name=NMNAT1)

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