Structure of PDB 2rh4 Chain B Binding Site BS01

Receptor Information
>2rh4 Chain B (length=268) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGL
RTTLKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGR
PGGGATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIA
STGGKQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETP
MAASVREHYSDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPG
AAAVTAQALNVCGGLGNY
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 chain2rh4 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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PDB2rh4 Inhibition kinetics and emodin cocrystal structure of a type II polyketide ketoreductase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G13 T15 S16 I18 A37 R38 G39 C62 D63 V64 N90 S144 Y157 K161 G188 V190 T192 M194
Binding residue
(residue number reindexed from 1)		G20 T22 S23 I25 A44 R45 G46 C69 D70 V71 N97 S151 Y164 K168 G195 V197 T199 M201
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1) G24 N121 S151 Y164 K168 Y209
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:2rh4, PDBe:2rh4, PDBj:2rh4
PDBsum2rh4
PubMed18205400
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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