Structure of PDB 3csd Chain A Binding Site BS01
Receptor Information
>3csd Chain A (length=256) Species:
100226
(Streptomyces coelicolor A3(2)) [
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SEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGV
EADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRLGGGATAELADE
LWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHAA
PYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDI
WEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVC
GGLGNY
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
3csd Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
3csd
Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH and the Inhibitor Emodin
Resolution
2.29 Å
Binding residue
(original residue number in PDB)
G13 T15 S16 G17 I18 A37 R38 G39 D63 V64 N90 A91 S144 Y157 K161 P187 G188 V190 T192 M194
Binding residue
(residue number reindexed from 1)
G8 T10 S11 G12 I13 A32 R33 G34 D58 V59 N85 A86 S139 Y152 K156 P182 G183 V185 T187 M189
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1)
G12 N109 S139 Y152 K156 Y197
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3csd
,
PDBe:3csd
,
PDBj:3csd
PDBsum
3csd
PubMed
UniProt
P16544
|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)
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