Structure of PDB 3wg6 Chain B Binding Site BS01

Receptor Information
>3wg6 Chain B (length=295) Species: 5480 (Candida parapsilosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEFKLSNGNKIPAVAFGTGTKYFKRLDKQLIGTLELALRSGFRHIDGAEI
YGTNKEIGIALKNVGLNRKDVFITDKYNSGNHTYDGKHSKHQNPYNALKA
DLEDLGLEYVDLYLIHFPYISEKSHGFDLVEAWRYLERAKNEGLARNIGV
SNFTIENLKSILDANTDSIPVVNQIEFSAYLQDQTPGIVEYSQQQGILIE
AYGPLGPITQGRPGPLDKVLSKLSEKYKRNEGQILLRWVLQRGILPITTT
SKEERINDVLEIFDFELDKEDEDQITKVGKEKTLRQFSKEYSKYD
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 chain3wg6 Chain B Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wg6 Crystal structure of conjugated polyketone reductase (CPR-C1) from Candida parapsilosis IFO 0708 complexed with NADPH.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G22 G24 T25 K26 D55 Y60 H125 Q183 Y211 G212 P213 L214 I217 T218 I256 T257 T258 T259 S260 K261 R264
Binding residue
(residue number reindexed from 1)		G17 G19 T20 K21 D46 Y51 H116 Q174 Y202 G203 P204 L205 I208 T209 I247 T248 T249 T250 S251 K252 R255
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D55 Y60 K85 H125
Catalytic site (residue number reindexed from 1) D46 Y51 K76 H116
Enzyme Commision number 1.1.1.-
1.1.1.358: 2-dehydropantolactone reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016652 oxidoreductase activity, acting on NAD(P)H as acceptor
GO:0036441 2-dehydropantolactone reductase activity
GO:0047011 2-dehydropantolactone reductase (A-specific) activity
Biological Process
GO:0042180 cellular ketone metabolic process
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wg6, PDBe:3wg6, PDBj:3wg6
PDBsum3wg6
PubMed23852710
UniProtQ76L37|CPRC1_CANPA NADPH-dependent conjugated polyketone reductase C1 (Gene Name=cpr-c1)

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