Structure of PDB 5xoh Chain A Binding Site BS01

Receptor Information
>5xoh Chain A (length=348) Species: 312531 (Kitagawia praeruptora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSQDEEACVLAIQLATSTVLPMILKSAIELDILNTISKAGPGNYLSPSDL
ASKLLMSNPHAPIMLERILRVLATYKVLGCKPSELSDGEVEWLYCWTPVC
KFLSNNEDGASIAPLLLVHQDQVPMKSWYHLTDAILDGGTAFNKAYGMNI
FDYASQDPQFNKVFNRSMAGHSTITMKKILETYNGFEGLKSIVDVGGGSG
ATLNMIISKYPTIKGINFDLPHVVGDSPIHPGVEHVGGDMFASVPKGDAI
FLKWIFHSWSDEDCLRILKNCYEALADNKKVIVAEFIIPEVPGGSDDATK
SVVHLDAVMLAYVPGGKERTEKEFEALATSAGFKSFRKVCCAFNTWIM
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5xoh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xoh Crystal structure of bergaptol o-methyltransferase complex
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F158 M175 G203 D226 L227 M247 K260 W266
Binding residue
(residue number reindexed from 1)		F151 M168 G196 D219 L220 M240 K253 W259
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.69: 5-hydroxyfuranocoumarin 5-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030752 5-hydroxyfuranocoumarin 5-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009753 response to jasmonic acid
GO:0009805 coumarin biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xoh, PDBe:5xoh, PDBj:5xoh
PDBsum5xoh
PubMed
UniProtA0A166U5H3|BMT_KITPR Bergaptol O-methyltransferase (Gene Name=BMT)

[Back to BioLiP]