Structure of PDB 5dxy Chain A Binding Site BS02

Receptor Information
>5dxy Chain A (length=365) Species: 35608 (Artemisia annua) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPTLFSAYKMGKFNLSHRVVLAPLTRCRAINAIPNEALVEYYRQRSTAGG
FLITEGTMISPSSAGFPHVPGIFTKEQVEGWKKVVDAAHKEGAVIFCQLW
HVGRASHQVYQPGGAAPISSTSKPISKKWEILLPDATYGTYPEPRPLAAN
EILEVVEDYRVAAINAIEAGFDGIEIHGAHGYLLDQFMKDGINDRTDEYG
GSLENRCKFILQVVQAVSAAIGTDRVGIRISPAIDHTDAMDSDPRSLGLA
VIERLNKLQFKLGSRLAYLHVTQPRYTEEEVAQLMKTWRGAYVGTFICCG
GYTRELGLQAVAQGDADLVAFGRYFVSNPDLVLRLKLNAPLNRYDRATFY
THDPVVGYTDYPSLD
Ligand information
Ligand ID5J8
InChIInChI=1S/C21H32N7O17P3/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/h4,7-8,10-11,13-16,20-21,29-31H,1-3,5-6H2,(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
InChIKeyXBYZUJOLVDCGQT-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)C1=CN(CCC1)[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 3.385NC(=O)C1=CN(CCC1)[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 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CCCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CCCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H32 N7 O17 P3
Name
ChEMBL
DrugBank
ZINCZINC000085603410
PDB chain5dxy Chain A Residue 402 [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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PDB5dxy The Crystal structure of Dbr2
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F69 W103 H180 Y185 H239 R278 R340 Y361 R363 Y367
Binding residue
(residue number reindexed from 1)		F66 W100 H177 Y182 H236 R275 R323 Y344 R346 Y350
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T28 H180 H183 Y185 R232 T240
Catalytic site (residue number reindexed from 1) T25 H177 H180 Y182 R229 T237
Enzyme Commision number 1.3.1.92: artemisinic aldehyde Delta(11(13)) reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0016629 12-oxophytodienoate reductase activity
Biological Process
GO:0009695 jasmonic acid biosynthetic process
GO:0031408 oxylipin biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5dxy, PDBe:5dxy, PDBj:5dxy
PDBsum5dxy
PubMed
UniProtC5H429|DBR2_ARTAN Artemisinic aldehyde Delta(11(13)) reductase (Gene Name=DBR2)

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