Structure of PDB 2xw7 Chain B Binding Site BS01

Receptor Information
>2xw7 Chain B (length=174) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVKTVYYTASSLDGYIVDENQSLDWLTSRDITPDGPFGYEQFIETIGVL
VMGASTYEWVVEHGDWSYDQPAWVLTHRPEIAAESHPMQVFSGDVAELHP
ELVAAAGGKDVWVVGGGDVAAQFVAADLIDEIIVSYAPCTLGVGSRVLPM
RSEWVLDDCARNGDFVCARWKRPV
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2xw7 Chain B Residue 1173 [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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PDB2xw7 Characterization of an Oxidoreductase from the Arylamine N-Acetyltransferase Operon in Mycobacterium Smegmatis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V16 Q20 L22 G51 A52 S53 T54 W57 L73 T74 H75 R76 S90 G91 G114 V117 Q120
Binding residue
(residue number reindexed from 1)		V18 Q22 L24 G53 A54 S55 T56 W59 L75 T76 H77 R78 S92 G93 G116 V119 Q122
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008703 5-amino-6-(5-phosphoribosylamino)uracil reductase activity
GO:0042802 identical protein binding
Biological Process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xw7, PDBe:2xw7, PDBj:2xw7
PDBsum2xw7
PubMed21972977
UniProtA0QP85

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