Structure of PDB 1o8c Chain C Binding Site BS01

Receptor Information
>1o8c Chain C (length=323) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLLEQQDGKTLASVQTLDESRLPEGDVTVDVHWSSLNYKDALAITGKG
KIIRNFPMIPGIDFAGTVRTSEDPRFHAGQEVLLTGWGVGENHWGGLAEQ
ARVKGDWLVAMPQGLDARKAMIIGTAGFTAMLCVMALEDAGVRPQDGEIV
VTGASGGVGSTAVALLHKLGYQVVAVSGRESTHEYLKSLGASRVLPRDEF
AESRPLEKQVWAGAIDTVGDKVLAKVLAQMNYGGCVAACGLAGGFTLPTT
VMPFILRNVRLQGVDSVMTPPERRAQAWQRLVADLPESFYTQAAKEISLS
EAPNFAEAIINNQIQGRTLVKVN
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 chain1o8c Chain C Residue 1325 [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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PDB1o8c Structure of Escherichia Coli Yhdh, a Putative Quinone Oxidoreductase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y41 T126 T130 G154 S156 G157 G158 V159 S178 G179 R180 R198 T218 C240 G241 L242 A243 G244 S267 V268 N313
Binding residue
(residue number reindexed from 1)		Y40 T125 T129 G153 S155 G156 G157 V158 S177 G178 R179 R197 T217 C239 G240 L241 A242 G243 S266 V267 N312
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.84: acrylyl-CoA reductase (NADPH).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0043957 acryloyl-CoA reductase (NADPH) activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1o8c, PDBe:1o8c, PDBj:1o8c
PDBsum1o8c
PubMed15388933
UniProtP26646|ACUI_ECOLI Probable acrylyl-CoA reductase AcuI (Gene Name=acuI)

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