Structure of PDB 5xww Chain A Binding Site BS01

Receptor Information
>5xww Chain A (length=477) Species: 40318 (Streptomyces nodosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMDALRYHIEWNRVAEPGTARPAGRLLAVISPDHAGAPWVTAVLDALG
PDTVRFEAKGTDRAAWAAQLAQLREDEGEFHAVVSLLAAAEALHTDHGSV
PLGLAQTLLLAQALGDAGLTAPLWCLTRGGVAAGRGDVLSSPVQGALWGL
GRVIGLEHPDRWGGLIDLPETVDTRAAARLTGLLADAGGEDQLAIRGSGV
LARRLAHAAPAVPGSGKRPPVHGSVLVTGGTGGIGGRVARRLAEQGAAHL
VLTSRRGADAPGAAELRAELEQLGVRVTIAACDAADREALAALLAELPED
APLTAVFHSAGVAHDDAPVADLTLGQLDALMRAKLTAARHLHELTADLDL
DAFVLFSSTAAVWGSGGHPGYAAANAYLDALAEHRRSLGLTASSVAWGTW
GEVGMATDPEVHDRLVRQGVLAMEPEHALGALDQMLENDDTAAAITLMDW
EMFAPAFTANRPSALLSTVPEAVSALS
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 chain5xww Chain A Residue 501 [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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PDB5xww Substrate-bound structures of a ketoreductase from amphotericin modular polyketide synthase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G225 G228 G229 I230 S250 R251 R252 D279 A280 S305 A306 G307 K330 S353 S354 Y367 W393 G394 T395 G400 M401
Binding residue
(residue number reindexed from 1)		G229 G232 G233 I234 S254 R255 R256 D283 A284 S309 A310 G311 K334 S357 S358 Y371 W397 G398 T399 G404 M405
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links