Structure of PDB 2rhr Chain B Binding Site BS01

Receptor Information
>2rhr Chain B (length=256) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTL
KELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRLGGG
ATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGG
KQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAAS
VREHTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVC
GGLGNY
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 chain2rhr 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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PDB2rhr Inhibition kinetics and emodin cocrystal structure of a type II polyketide ketoreductase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G13 T15 S16 I18 A37 R38 G39 C62 V64 N90 A91 S144 Y157 K161 P187 G188 V190 T192 M194
Binding residue
(residue number reindexed from 1)		G16 T18 S19 I21 A40 R41 G42 C65 V67 N93 A94 S147 Y160 K164 P190 G191 V193 T195 M197
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161
Catalytic site (residue number reindexed from 1) G20 N117 S147 Y160 K164
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:2rhr, PDBe:2rhr, PDBj:2rhr
PDBsum2rhr
PubMed18205400
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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