Structure of PDB 3p9i Chain B Binding Site BS01

Receptor Information
>3p9i Chain B (length=356) Species: 4522 (Lolium perenne) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADMAASADEDACMFALQLASSSVLPMTLKNAIELGLLEILVAAGGKSLT
PTEVAAKLPSAANPEAPDMVDRILRLLASYNVVTCLVEEGKDGRLSRSYG
AAPVCKFLTPNEDGVSMAALALMNQDKVLMESWYYLKDAVLDGGIPFNKA
YGMSAFEYHGTDPRFNRVFNEGMKNHSIIITKKLLELYHGFEGLGTLVDV
GGGVGATVAAIAAHYPTIKGVNFDLPHVISEAPQFPGVTHVGGDMFKEVP
SGDTILMKWILHDWSDQHCATLLKNCYDALPAHGKVVLVQCILPVNPEAN
PSSQGVFHVDMIMLAHNPGGRERYEREFQALARGAGFTGVKSTYIYANAW
AIEFTK
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 chain3p9i Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p9i Structure-Function Analyses of a Caffeic Acid O-Methyltransferase from Perennial Ryegrass Reveal the Molecular Basis for Substrate Preference.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F160 F173 M177 S181 G205 D228 L229 D248 M249 K262 I264
Binding residue
(residue number reindexed from 1)		F156 F169 M173 S177 G201 D224 L225 D244 M245 K258 I260
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H266 D267 Q294 E326
Catalytic site (residue number reindexed from 1) H262 D263 Q290 E322
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3p9i, PDBe:3p9i, PDBj:3p9i
PDBsum3p9i
PubMed21177481
UniProtQ9ZTU2

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