Structure of PDB 8qmx Chain A Binding Site BS02

Receptor Information
>8qmx Chain A (length=365) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGF
LITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWH
VGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYE
ISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGG
SLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAV
VERLNKIQLHSGSKLAYLHVTQPRYVGSEEEEARLMRTLRNAYQGTFICS
GGYTRELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTF
YTQDPVVGYTDYPFL
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 chain8qmx Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qmx Crystal structures of OPR3 wildtype and variants in complex with NAD(P)H
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W108 H185 Y190 H244 R283 R343 Y364 R366 Y370
Binding residue
(residue number reindexed from 1)		W99 H176 Y181 H235 R274 R324 Y345 R347 Y351
Annotation score3
Enzymatic activity
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
GO:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009695 jasmonic acid biosynthetic process
GO:0031408 oxylipin biosynthetic process
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:8qmx, PDBe:8qmx, PDBj:8qmx
PDBsum8qmx
PubMed38263933
UniProtQ9FEW9|OPR3_SOLLC 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

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