Structure of PDB 3cbg Chain A Binding Site BS03

Receptor Information
>3cbg Chain A (length=218) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFL
GLLISLTGAKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAK
KYWQKAGVAEKISLRLGPALATLEQLTQGKPLPEFDLIFIDADKRNYPRY
YEIGLNLLRRGGLMVIDNVLWHGKVTEVDPQEAQTQVLQQFNRDLAQDER
VRISVIPLGDGMTLALKK
Ligand information
Ligand IDFER
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKeyKSEBMYQBYZTDHS-HWKANZROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)\C=C\C(=O)O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=CC(=O)O
CACTVS 3.341COc1cc(\C=C\C(O)=O)ccc1O
ACDLabs 10.04O=C(O)\C=C\c1cc(OC)c(O)cc1
CACTVS 3.341COc1cc(C=CC(O)=O)ccc1O
FormulaC10 H10 O4
Name3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID;
FERULIC ACID
ChEMBLCHEMBL32749
DrugBankDB07767
ZINCZINC000000058258
PDB chain3cbg Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cbg Functional and Structural Characterization of a Cation-dependent O-Methyltransferase from the Cyanobacterium Synechocystis sp. Strain PCC 6803
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M42 K146 N170 H174
Binding residue
(residue number reindexed from 1)		M40 K144 N168 H172
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 K146 D169 N170
Catalytic site (residue number reindexed from 1) D141 K144 D167 N168
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3cbg, PDBe:3cbg, PDBj:3cbg
PDBsum3cbg
PubMed18502765
UniProtQ55813

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