Structure of PDB 4dc1 Chain B Binding Site BS01

Receptor Information
>4dc1 Chain B (length=261) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKEL
REAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATA
ELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQG
VVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVRE
HFSDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQ
ALNVCGGLGNY
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 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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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 A37 R38 D63 V64 N90 A91 G92 S144 Y157 K161 V190 T192 M194
Binding residue
(residue number reindexed from 1)		G13 T15 S16 I18 A37 R38 D63 V64 N90 A91 G92 S144 Y157 K161 V190 T192 M194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 F202
Catalytic site (residue number reindexed from 1) G17 N114 S144 Y157 K161 F202
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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