Structure of PDB 2zcv Chain A Binding Site BS02

Receptor Information
>2zcv Chain A (length=283) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQ
ADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIA
YTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGWYSENYLASAPA
ALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAW
TLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVG
ASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFN
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 chain2zcv Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zcv Crystal structure of a new type of NADPH-dependent quinone oxidoreductase (QOR2) from Escherichia coli
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G6 T8 G9 Q10 L11 R33 Y53 S73 S74 S75 G138 W139 Y140 R171
Binding residue
(residue number reindexed from 1)		G6 T8 G9 Q10 L11 R33 Y53 S73 S74 S75 G138 W139 Y140 R171
Annotation score4
Enzymatic activity
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2zcv, PDBe:2zcv, PDBj:2zcv
PDBsum2zcv
PubMed18455185
UniProtP39315|QOR2_ECOLI Quinone oxidoreductase 2 (Gene Name=qorB)

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