Structure of PDB 1q45 Chain B Binding Site BS01

Receptor Information
>1q45 Chain B (length=367) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NETLFSSYKMGRFDLSHRVVLAPMTRCRALNGVPNAALAEYYAQRTTPGG
FLISEGTMVSPGSAGFPHVPGIYSDEQVEAWKQVVEAVHAKGGFIFCQLW
HVGRASHAVYQPNGGSPISSTNKPISENRWRVLLPDGSHVKYPKPRALEA
SEIPRVVEDYCLSALNAIRAGFDGIEIHGAHGYLIDQFLKDGINDRTDQY
GGSIANRCRFLKQVVEGVVSAIGASKVGVRVSPAIDHLDATDSDPLSLGL
AVVGMLNKLQGVNGSKLAYLHVTQPRYHAYDEEEAKLMKSLRMAYNGTFM
SSGGFNKELGMQAVQQGDADLVSYGRLFIANPDLVSRFKIDGELNKYNRK
TFYTQDPVVGYTDYPFL
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain1q45 Chain B Residue 9401 [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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PDB1q45 X-ray structure of Arabidopsis At2g06050, 12-oxophytodienoate reductase isoform 3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A30 P31 M32 T33 G64 Q106 H186 H189 R238 S320 G321 G322 Y342 G343 R344 F370 Y371
Binding residue
(residue number reindexed from 1)		A22 P23 M24 T25 G56 Q98 H178 H181 R230 S302 G303 G304 Y324 G325 R326 F352 Y353
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T33 H186 H189 Y191 R238 L246
Catalytic site (residue number reindexed from 1) T25 H178 H181 Y183 R230 L238
Enzyme Commision number 1.3.1.42: 12-oxophytodienoate reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016629 12-oxophytodienoate reductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009620 response to fungus
GO:0009695 jasmonic acid biosynthetic process
GO:0010193 response to ozone
GO:0031408 oxylipin biosynthetic process
GO:0048443 stamen development
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q45, PDBe:1q45, PDBj:1q45
PDBsum1q45
PubMed15468319
UniProtQ9FUP0|OPR3_ARATH 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

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