Structure of PDB 8qn9 Chain B Binding Site BS01

Receptor Information

>8qn9 Chain B (length=360) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NNPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGG
FLITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLW
HVGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTY
EISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYG
GSLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLA
VVERLNKIQLHSGSKLAYLHVTQPEYARLMRTLRNAYQGTFICSGGYTRE
LGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQDPV
VGYTDYPFLQ

Ligand information

Ligand ID

FMN

InChI

InChI=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

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

8qn9 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qn9 Analysis of homodimer formation in 12-oxophytodienoate reductase 3 in solutio and crystallo challenges the physiological role of the dimer
Resolution	1.6 Å
Binding residue (original residue number in PDB)	P31 M32 T33 Q106 H185 R237 S319 G320 G321 G342 R343 Y370
Binding residue (residue number reindexed from 1)	P23 M24 T25 Q98 H177 R229 S294 G295 G296 G317 R318 Y345
Annotation score	1

External links

PDB	RCSB:8qn9, PDBe:8qn9, PDBj:8qn9
PDBsum	8qn9
PubMed	39103552
UniProt	Q9FEW9\|OPR3_SOLLC 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

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