Structure of PDB 5deo Chain D Binding Site BS01

Receptor Information
>5deo Chain D (length=180) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRRLGVMGGTFDPIHNGHLVAASEVADRFALDEVIFVPTGQRKVSPAEHR
YLMTVIATASNPRFTVSRADIDRGGATYTVDTLTDLRTAHPDADLYFITG
ADALASILSWENWEQLFTLAKFIGVSRPGYELSGLSLVEVPALAISSTDC
RIRAGQARPIWYLVPDGVVQYVAKHRLYSG
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 chain5deo Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5deo Mycobacterium abscessus NadD in complex with nicotinic acid adenine dinucleotide
Resolution2.22 Å
Binding residue
(original residue number in PDB)		M11 G12 G13 T14 H22 T43 Y88 T89 T109 G110 D112 A113 W120 R137
Binding residue
(residue number reindexed from 1)		M7 G8 G9 T10 H18 T39 Y78 T79 T99 G100 D102 A103 W110 R127
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:5deo, PDBe:5deo, PDBj:5deo
PDBsum5deo
PubMed
UniProtB1MMZ4

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