Structure of PDB 3lcm Chain C Binding Site BS02

Receptor Information
>3lcm Chain C (length=196) Species: 210007 (Streptococcus mutans UA159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILIVYTHPNPTSFNAEILKQVQTNLSKEHTVSTLDLYAEHFDPVLQFN
ETHKRRDLAKVAEMEKYRDLVTWADHLIFIFPIWWSGMPAILKGFIDRVF
VADFAYSYKKVGLEGHLQGKSAWIITTHNTPSFAMPFVQDYGKVLKKQIL
KPCAISPVKLTELTSIEKISDDERQKLLHKVAQITRNILEHHHHHH
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3lcm Chain C Residue 198 [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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PDB3lcm Structural and biochemical characterization of MdaB from cariogenic Streptococcus mutans reveals an NADPH-specific quinone oxidoreductase
Resolution1.799 Å
Binding residue
(original residue number in PDB)		W85 T130 Y141
Binding residue
(residue number reindexed from 1)		W85 T130 Y141
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N129 M135 Y141
Catalytic site (residue number reindexed from 1) N129 M135 Y141
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3lcm, PDBe:3lcm, PDBj:3lcm
PDBsum3lcm
PubMed24699637
UniProtQ8DTD1

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