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Structure of PDB 2q4b Chain B Binding Site BS01

Receptor Information
>2q4b Chain B (length=243) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SANLPTVLVTGASGRTGQIVYKKLKEGSDKFVAKGLVRSAQGKEKIGGEA
DVFIGDITDADSINPAFQGIDALVILTSAVPKMKPEFIFEDGQYPEQVDW
IGQKNQIDAAKVAGVKHIVVVGSMGGTNPDHPLNKLGNGNILVWKRKAEQ
YLADSGTPYTIIRAGGLLDKEGGVRELLVGKDDELLQTDTKTVPRADVAE
VCIQALLFEEAKNKAFDLGSKPEGTSTPTKDFKALFSQVTSRF
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2q4b Chain B Residue 401 [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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PDB2q4b Ensemble refinement of protein crystal structures: validation and application.
Resolution2.096 Å
Binding residue
(original residue number in PDB)		G14 R15 T16 R38 D56 I57 L76 T77 S78 Q103 G132 S133 K155 A174 G175 L177 R205
Binding residue
(residue number reindexed from 1)		G14 R15 T16 R38 D56 I57 L76 T77 S78 Q93 G122 S123 K145 A164 G165 L167 R195
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0009737 response to abscisic acid
Cellular Component
GO:0000325 plant-type vacuole
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009570 chloroplast stroma
GO:0048046 apoplast

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2q4b, PDBe:2q4b, PDBj:2q4b
PDBsum2q4b
PubMed17850744
UniProtQ94EG6|Y5224_ARATH Uncharacterized protein At5g02240 (Gene Name=At5g02240)

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