Structure of PDB 1kqn Chain A Binding Site BS01

Receptor Information
>1kqn Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAY
KKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEK
LEAAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDA
QKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDL
VQEYIEKHNLYSSESEDRNAGVILAPLQRNTA
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 chain1kqn Chain A Residue 777 [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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PDB1kqn Structure of Human Nicotinamide/Nicotonic Acid Mononucleotide Adenylyltransferase. Basis for the dual substrate specificity and activation of the oncolytic agent tiazofurin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C14 G15 S16 F17 M23 H24 L27 Y55 K57 W92 E94 T95 C155 G156 L159 L168 W169 E215
Binding residue
(residue number reindexed from 1)		C9 G10 S11 F12 M18 H19 L22 Y50 K52 W87 E89 T90 C112 G113 L116 L125 W126 E172
Annotation score4
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:1kqn, PDBe:1kqn, PDBj:1kqn
PDBsum1kqn
PubMed11788603
UniProtQ9HAN9|NMNA1_HUMAN Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (Gene Name=NMNAT1)

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