Structure of PDB 8u05 Chain B Binding Site BS01

Receptor Information
>8u05 Chain B (length=290) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMGAKVTVLGLGPMGAALAGAFLAAGHRTTVWNRTPGKGGSLAGEGATEV
ASAAEAVAASPLVVVCLATYEAVHEVLDPLADELAGRTVVNLTSGSPVHA
RETANWAQQHGAEYLDGVIMTTPSGIGKPDYLLLYSGSQAAFDGSRGTLC
ALGEPMNLGTDAAMASVYDTALLGLMWGTLTGWLHGVALMGADGPGGNVT
ATAFTEVANRWMKTVGVFMNTYAPHVDAGHYPGDEFTLHLHHRTMNILAH
ASELRGVVSGLPELLTELTGRAITAGHGNDSYARLVEFIR
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 chain8u05 Chain B Residue 302 [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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PDB8u05 An imine reductase that captures reactive intermediates in the biosynthesis of the indolocarbazole reductasporine
Resolution1.62 Å
Binding residue
(original residue number in PDB)		G11 P12 M13 N32 R33 T34 K37 C65 L66 A67 A71 T92 S93 T121 P122
Binding residue
(residue number reindexed from 1)		G12 P13 M14 N33 R34 T35 K38 C66 L67 A68 A72 T93 S94 T122 P123
Annotation score4
External links