Structure of PDB 4dif Chain B Binding Site BS01

Receptor Information
>4dif Chain B (length=476) Species: 40318 (Streptomyces nodosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMDALRYHIEWNRVAEPGTARPAGRLLAVISPDHAGAPWVTAVLDALGP
DTVRFEAKGTDRAAWAAQLAQLREDEGEFHAVVSLLAAAEALHTDHGSVP
LGLAQTLLLAQALGDAGLTAPLWCLTRGGVAAGRGDVLSSPVQGALWGLG
RVIGLEHPDRWGGLIDLPETVDTRAAARLTGLLADAGGEDQLAIRGSGVL
ARRLAHAAPAVPGSGKRPPVHGSVLVTGGTGGIGGRVARRLAEQGAAHLV
LTSRRGADAPGAAELRAELEQLGVRVTIAACDAADREALAALLAELPEDA
PLTAVFHSAGVAHDDAPVADLTLGQLDALMRAKLTAARHLHELTADLDLD
AFVLFSSTAAVWGSGGHPGYAAANAYLDALAEHRRSLGLTASSVAWGTWG
EVGMATDPEVHDRLVRQGVLAMEPEHALGALDQMLENDDTAAAITLMDWE
MFAPAFTANRPSALLSTVPEAVSALS
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 chain4dif Chain B 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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PDB4dif Structure and mutagenesis of A2-type ketoreductase from modular polyketide synthase reveals insights into stereospecificity
Resolution1.521 Å
Binding residue
(original residue number in PDB)		G225 G228 G229 I230 S250 R251 R252 D279 A280 S305 A306 G307 K330 Y367 W393 T395 W396 G400 M401
Binding residue
(residue number reindexed from 1)		G228 G231 G232 I233 S253 R254 R255 D282 A283 S308 A309 G310 K333 Y370 W396 T398 W399 G403 M404
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
External links