Structure of PDB 1iyz Chain A Binding Site BS01

Receptor Information
>1iyz Chain A (length=299) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAWVLKRLGGPLELVDLPEPEAEEGEVVLRVEAVGLNFADHLMRLGAYL
TRLHPPFIPGMEVVGVVEGRRYAALVPQGGLAERVAVPKGALLPLPEGLS
PEEAAAFPVSFLTAYLALKRAQARPGEKVLVQAAAGALGTAAVQVARAMG
LRVLAAASRPEKLALPLALGAEEAATYAEVPERAKAWGGLDLVLEVRGKE
VEESLGLLAHGGRLVYIGAAEAPIPPLRLMRRNLAVLGFWLTPLLREGAL
VEEALGFLLPRLGRELRPVVGPVFPFAEAEAAFRALLDRGHTGKVVVRL
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 chain1iyz 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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PDB1iyz Crystal Structures of the Quinone Oxidoreductase from Thermus thermophilus HB8 and Its Complex with NADPH: Implication for NADPH and Substrate Recognition
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F39 T113 A133 G136 A137 A157 S158 K162 Y177 I217 A220 E221 F242 W243 L244 R292
Binding residue
(residue number reindexed from 1)		F39 T113 A133 G136 A137 A157 S158 K162 Y177 I217 A220 E221 F239 W240 L241 R289
Annotation score4
Enzymatic activity
Enzyme Commision number 1.6.5.5: NADPH:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003960 NADPH:quinone reductase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1iyz, PDBe:1iyz, PDBj:1iyz
PDBsum1iyz
PubMed12837796
UniProtQ8L3C8

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