Structure of PDB 1lw7 Chain A Binding Site BS01

Receptor Information
>1lw7 Chain A (length=344) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDS
KMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAV
KTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKI
RTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAW
EYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTD
FITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEQKQRQQFQQLL
KKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQN
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 chain1lw7 Chain A Residue 601 [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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PDB1lw7 Crystal structure of Haemophilus influenzae NadR protein. A bifunctional enzyme endowed with NMN adenyltransferase and ribosylnicotinimide kinase activities.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F64 G65 K66 H71 H74 R98 E139 P143 Y145 G148 W149 W152 S172 S173 E174 R196
Binding residue
(residue number reindexed from 1)		F8 G9 K10 H15 H18 R42 E83 P87 Y89 G92 W93 W96 S116 S117 E118 R140
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.1.22: ribosylnicotinamide kinase.
2.7.7.1: nicotinamide-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000309 nicotinamide-nucleotide adenylyltransferase activity
GO:0003824 catalytic activity
GO:0050262 ribosylnicotinamide kinase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009435 NAD biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1lw7, PDBe:1lw7, PDBj:1lw7
PDBsum1lw7
PubMed12068016
UniProtP44308|NADR_HAEIN Bifunctional NAD biosynthesis protein NadR (Gene Name=nadR)

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