Structure of PDB 1kr2 Chain D Binding Site BS01

Receptor Information
>1kr2 Chain D (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 IDTAD
InChIInChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKeyCRWWKLKZKYLFQV-HVIRUEHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
OpenEye OEToolkits 1.5.0c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC20 H27 N7 O13 P2 S
NameBETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000024536476
PDB chain1kr2 Chain D Residue 812 [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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PDB1kr2 Structure of Hhuman of Nicotinamide/Nicotinic Acid Mononucleotide Adenylyltransferase. Basis for the dual substrate specificity and activation of the oncolytic agent tiazofurin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G15 S16 M23 H24 L27 Y55 K57 W92 E94 T95 C155 G156 L159 L168 W169 V186 D220
Binding residue
(residue number reindexed from 1)		G11 S12 M19 H20 L23 Y51 K53 W88 E90 T91 C113 G114 L117 L126 W127 V144 D178
Annotation score2
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:1kr2, PDBe:1kr2, PDBj:1kr2
PDBsum1kr2
PubMed11788603
UniProtQ9HAN9|NMNA1_HUMAN Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (Gene Name=NMNAT1)

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