Structure of PDB 4dc1 Chain A Binding Site BS01

Receptor Information
>4dc1 Chain A (length=258) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREA
GVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELA
DELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVH
AAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHFS
DIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALN
VCGGLGNY
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 chain4dc1 Chain A 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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PDB4dc1 The Determinants of Activity and Specificity in Actinorhodin Type II Polyketide Ketoreductase.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		G13 T15 S16 I18 R38 G39 D63 V64 N90 S144 Y157 K161 P187 G188 V190 T192 P193 M194
Binding residue
(residue number reindexed from 1)		G10 T12 S13 I15 R35 G36 D60 V61 N87 S141 Y154 K158 P184 G185 V187 T189 P190 M191
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 F202
Catalytic site (residue number reindexed from 1) G14 N111 S141 Y154 K158 F199
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:4dc1, PDBe:4dc1, PDBj:4dc1
PDBsum4dc1
PubMed24035284
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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