Structure of PDB 4imp Chain B Binding Site BS01

Receptor Information
>4imp Chain B (length=518) Species: 60894 (Saccharopolyspora spinosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAAGWFWQAVARQDLKSVSDALDLDADAPLSATLPALSVWHRQERERVLA
DGWRYRVDWVRVAPQPVRRTRETWLLVVPPGGIEEALVERLTDALNTRGI
STLRLDVPPAATSGELATELRAAADGDPVKAILSLTALDERPHPECKDVP
SGIALLLNLVKALGEADLRIPLWTITRGAVKAGPADRLLRPMQAQAWGLG
RVAALEHPERWGGLIDLPDSLDGDVLTRLGEALTNGLAEDQLAIRQSGVL
ARRLVPAPANQPAGRKWRPRGSALITGGLGAVGAQVARWLAEIGAERIVL
TSRRGNQAAGAAELEAELRALGAQVSIVACDVTDRAEMSALLAEFDVTAV
FHAAGVGRLLPLAETDQNGLAEICAAKVRGAQVLDELCDSTDLDAFVLFS
SGAGVWGGGGQGAYGAANAFLDTLAEQRRARGLPATSISWGSWAGGGMAD
GAAGEHLRRRGIRPMPAASAILALQEVLDQDETCVSIADVDWDRFVPTFA
ATRATRLFDEVPAARKAM
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 chain4imp Chain B Residue 1501 [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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PDB4imp The missing linker: a dimerization motif located within polyketide synthase modules.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		G288 G291 A292 V293 S313 R314 R315 D342 V343 A364 A365 A387 K388 S411 Y425 W451 S453 W454 M459
Binding residue
(residue number reindexed from 1)		G277 G280 A281 V282 S302 R303 R304 D331 V332 A353 A354 A376 K377 S400 Y414 W440 S442 W443 M448
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links