Structure of PDB 3csd Chain B Binding Site BS01

Receptor Information
>3csd Chain B (length=257) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTT
LKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRLGG
GATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTG
GKQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAA
SVREHTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNV
CGGLGNY
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 chain3csd Chain B Residue 301 [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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PDB3csd Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH and the Inhibitor Emodin
Resolution2.29 Å
Binding residue
(original residue number in PDB)		G13 T15 S16 I18 R38 G39 C62 V64 N90 S144 Y157 K161 P187 G188 V190 T192 P193 M194
Binding residue
(residue number reindexed from 1)		G17 T19 S20 I22 R42 G43 C66 V68 N94 S148 Y161 K165 P191 G192 V194 T196 P197 M198
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161
Catalytic site (residue number reindexed from 1) G21 N118 S148 Y161 K165
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008202 steroid metabolic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3csd, PDBe:3csd, PDBj:3csd
PDBsum3csd
PubMed
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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