Structure of PDB 1qor Chain A Binding Site BS01

Receptor Information
>1qor Chain A (length=326) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATRIEFHKHGGPEVLQAVEFTPADPAENEIQVENKAIGINFIDTYIRSGL
YPPPSLPSGLGTEAAGIVSKVGSGVKHIKAGDRVVYAQSALGAYSSVHNI
IADKAAILPAAISFEQAAASFLKGLTVYYLLRKTYEIKPDEQFLFHAAAG
GVGLIACQWAKALGAKLIGTVGTAQKAQSALKAGAWQVINYREEDLVERL
KEITGGKKVRVVYDSVGRDTWERSLDCLQRRGLMVSFGNSSGAVTGVNLG
ILNQKGSLYVTRPSLQGYITTREELTEASNELFSLIASGVIKVDVAEQQK
YPLKDAQRAHEILESRATQGSSLLIP
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 chain1qor Chain A Residue 350 [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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PDB1qor Crystal structure of Escherichia coli QOR quinone oxidoreductase complexed with NADPH.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F42 Y46 T127 Y130 G151 G152 V153 V172 G173 K177 Y192 S216 F238 S241 S242 S265 R317
Binding residue
(residue number reindexed from 1)		F41 Y45 T126 Y129 G150 G151 V152 V171 G172 K176 Y191 S215 F237 S240 S241 S264 R316
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N41 F42 I43 Y46 T63 E64
Catalytic site (residue number reindexed from 1) N40 F41 I42 Y45 T62 E63
Enzyme Commision number 1.6.5.5: NADPH:quinone reductase.
Gene Ontology
Molecular Function
GO:0003960 NADPH:quinone reductase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0035925 mRNA 3'-UTR AU-rich region binding
GO:0042803 protein homodimerization activity
GO:0070402 NADPH binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1qor, PDBe:1qor, PDBj:1qor
PDBsum1qor
PubMed7602590
UniProtP28304|QOR1_ECOLI Quinone oxidoreductase 1 (Gene Name=qorA)

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