Structure of PDB 3hgs Chain B Binding Site BS01

Receptor Information

>3hgs Chain B (length=362) Species: 4081 (Solanum lycopersicum)

NPLFSPYKMGKFNLSHRVVLAPMTRCRALNNIPQAALGEYYEQRATAGGF
LITEGTMISPTSAGFPHVPGIFTKEQVREWKKIVDVVHAKGAVIFCQLWH
VGRASHEVYQPAGAAPISSTEKPISNRWRILMPDGTHGIYPKPRAIGTYE
ISQVVEDYRRSALNAIEAGFDGIEIHGAHGYLIDQFLKDGINDRTDEYGG
SLANRCKFITQVVQAVVSAIGADRVGVRVSPAIDHLDAMDSNPLSLGLAV
VERLNKIQLHSGSKLAYLHVTQPSEEEEARLMRTLRNAYQGTFICSGGYT
RELGIEAVAQGDADLVSYGRLFISNPDLVMRIKLNAPLNKYNRKTFYTQD
PVVGYTDYPFLQ

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:
  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
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 3hgs Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hgs Structural basis of substrate specificity of plant 12-oxophytodienoate reductases.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): A30 P31 M32 T33 Q106 H185 R237 S319 G320 G321 G342 R343 Y370
• Binding residue (residue number reindexed from 1): A21 P22 M23 T24 Q97 H176 R228 S296 G297 G298 G319 R320 Y347
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T33 H185 H188 Y190 R237 L245
• Catalytic site (residue number reindexed from 1): T24 H176 H179 Y181 R228 L236
• 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

External links

• PDB: RCSB:3hgs, PDBe:3hgs, PDBj:3hgs
• PDBsum: 3hgs
• PubMed: 19660473
• UniProt: Q9FEW9|OPR3_SOLLC 12-oxophytodienoate reductase 3 (Gene Name=OPR3)