Structure of PDB 6i71 Chain A Binding Site BS01

Receptor Information
>6i71 Chain A (length=353) Species: 3747 (Fragaria x ananassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSDEEANLFAMQLASASVLPMVLKAAIELDLLEIMAKAGPGSFLSPSDL
ASQLPTKNPEAPVMLDRMLRLLASYSILTCSLRTLPDGKVERLYCLGPVC
KFLTKNEDGVSIAALCLMNQDKVLVESWYHLKDAVLDGGIPFNKAYGMTA
FDYHGTDPRFNKVFNKGMADHSTITMKKILETYKGFEGLKSIVDVGGGTG
AVVNMIVSKYPSIKGINFDLPHVIEDAPQYPGVQHVGGDMFVSVPKGNAI
FMKWICHDWSDEHCIKFLKNCYAALPDDGKVILAECILPVAPDTSLATKG
VVHMDVIMLAHNPGGKERTEQEFEALAKGSGFQGIRVCCDAFNTYVIEFL
KKI
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 chain6i71 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i71 Structural insights into enzymatic formation of the strawberry flavor compound 2,5-dimethyl-4-methoxy-3(2H)-furanone
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F163 M180 S184 G208 D231 L232 D251 M252 K265 I267
Binding residue
(residue number reindexed from 1)		F151 M168 S172 G196 D219 L220 D239 M240 K253 I255
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.68: caffeate O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009809 lignin biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6i71, PDBe:6i71, PDBj:6i71
PDBsum6i71
PubMed
UniProtQ9M602

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