Structure of PDB 3h7r Chain A Binding Site BS01

Receptor Information
>3h7r Chain A (length=307) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRFFELNTGAKLPCVGLGTYAMVATAIEQAIKIGYRHIDCASIYGNEKEI
GGVLKKLIGDGFVKREELFITSKLWSNDHLPEDVPKALEKTLQDLQIDYV
DLYLIHWPASLKKESLMPTPEMLTKPDITSTWKAMEALYDSGKARAIGVS
NFSSKKLTDLLNVARVTPAVNQVECHPVWQQQGLHELCKSKGVHLSGYSP
LGSQSKGEVRLKVLQNPIVTEVAEKLGKTTAQVALRWGLQTGHSVLPKSS
SGARLKENLDVFDWSIPEDLFTKFSNIPQEKFCRATEFAHETHGFYKTIE
ELWDGEI
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 chain3h7r Chain A 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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PDB3h7r Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant metabolism following stress.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G22 T23 Y24 D43 Y48 H110 Q176 Y202 S203 P204 L205 S207 Q208 R214 A235 L250 P251 K252 S253 S254 R258 E261 N262
Binding residue
(residue number reindexed from 1)		G18 T19 Y20 D39 Y44 H106 Q172 Y198 S199 P200 L201 S203 Q204 R210 A231 L246 P247 K248 S249 S250 R254 E257 N258
Annotation score4
Binding affinityMOAD: Kd=584nM
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D39 Y44 K73 H106
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0016229 steroid dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0070401 NADP+ binding
Biological Process
GO:0009409 response to cold
GO:0009414 response to water deprivation
GO:0009636 response to toxic substance
GO:0009651 response to salt stress
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h7r, PDBe:3h7r, PDBj:3h7r
PDBsum3h7r
PubMed19616008
UniProtO80944|AKRC8_ARATH Aldo-keto reductase family 4 member C8 (Gene Name=AKR4C8)

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