Structure of PDB 5vir Chain A Binding Site BS02
Receptor Information
>5vir Chain A (length=181) Species:
561007
(Mycobacteroides abscessus ATCC 19977) [
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RRRLGVMGGTFDPIHNGHLVAASEVADRFALDEVIFVPTGQPWQKQGRKV
SPAEHRYLMTVIATASNPRFTVSRADIDRGGATYTVDTLTDLRTAHPDAD
LYFITGADALASILSWENWEQLFTLAKFIGVSRPGGLSLVEVPALAISST
DCRIRAGQARPIWYLVPDGVVQYVAKHRLYS
Ligand information
Ligand ID
NAP
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(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)OP(=O)(O)O)O)O)O)C(=O)N
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
5vir Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
5vir
Crystal structure of probable nicotinate-nucleotide adenylyltransferase from Mycobacterium abcesus in complex with NADP and compound FOL0091
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
M12 G13 G14 T15 H23 T44 K50 Y89 T90 T110 G111 W121 V136 S169 S170
Binding residue
(residue number reindexed from 1)
M7 G8 G9 T10 H18 T39 K45 Y84 T85 T105 G106 W116 V131 S148 S149
Annotation score
3
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:5vir
,
PDBe:5vir
,
PDBj:5vir
PDBsum
5vir
PubMed
UniProt
B1MMZ4
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