Structure of PDB 8u07 Chain B Binding Site BS02

Receptor Information
>8u07 Chain B (length=277) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAKVTVLGLGPMGAALAGAFLAAGHRTTVWNEGATEVASAAEAVAASPLV
VVCLATYEAVHEVLDPLADELAGRTVVNLTSGSPVHARETANWAQQHGAE
YLDGVIMTTPSGIGKPDYLLLYSGSQAAFDGSRGTLCALGEPMNLGTDAA
MASVYDTALLGLMWGTLTGWLHGVALMGADGPGGNVTATAFTEVANRWMK
TVGVFMNTYAPHVDAGHYPGDEFTLHLHHRTMNILAHASELRGVVSGLPE
LLTELTGRAITAGHGNDSYARLVEFIR
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 chain8u07 Chain B Residue 301 [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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PDB8u07 An imine reductase that captures reactive intermediates in the biosynthesis of the indolocarbazole reductasporine
Resolution1.63 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 M13 N32 C65 L66 A67 A71 S93 I118 T120 P122
Binding residue
(residue number reindexed from 1)		G8 G10 P11 M12 N31 C53 L54 A55 A59 S81 I106 T108 P110
Annotation score4
External links