Structure of PDB 1k4m Chain C Binding Site BS01
Receptor Information
>1k4m Chain C (length=213) Species:
562
(Escherichia coli) [
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MKSLQALFGGTFDPVHYGHLKPVETLANLIGLTRVTIIPNNVPPHRPQPE
ANSVQRKHMLELAIADKPLFTLDERELKRNAPSYTAQTLKEWRQEQGPDV
PLAFIIGQDSLLTFPTWYEYETILDNAHLIVCRRPGYPLEMAQPQYQQWL
EDHLTHNPEDLHLQPAGKIYLAETPWFNISATIIRERLQNGESCEDLLPE
PVLTYINQQGLYR
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
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)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1k4m Chain C Residue 603 [
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Receptor-Ligand Complex Structure
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PDB
1k4m
Crystal structures of E. coli nicotinate mononucleotide adenylyltransferase and its complex with deamido-NAD.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
F8 G9 G10 T11 G18 H19 N40 H45 R46 Y84 T85 I106 G107 D109 S110 W117 Y118 R134
Binding residue
(residue number reindexed from 1)
F8 G9 G10 T11 G18 H19 N40 H45 R46 Y84 T85 I106 G107 D109 S110 W117 Y118 R134
Annotation score
4
Enzymatic activity
Enzyme Commision number
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: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
GO:0034355
NAD salvage
GO:0034628
'de novo' NAD biosynthetic process from aspartate
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1k4m
,
PDBe:1k4m
,
PDBj:1k4m
PDBsum
1k4m
PubMed
11796112
UniProt
P0A752
|NADD_ECOLI Nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)
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