Structure of PDB 3cbg Chain A Binding Site BS04

Receptor Information

>3cbg Chain A (length=218) Species: 1148 (Synechocystis sp. PCC 6803)

KGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFL
GLLISLTGAKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAK
KYWQKAGVAEKISLRLGPALATLEQLTQGKPLPEFDLIFIDADKRNYPRY
YEIGLNLLRRGGLMVIDNVLWHGKVTEVDPQEAQTQVLQQFNRDLAQDER
VRISVIPLGDGMTLALKK

Ligand information

• Ligand ID: 4FE
• InChI: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
• InChIKey: QURCVMIEKCOAJU-HWKANZROSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)\C=C\c1ccc(OC)c(O)c1
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1O)\C=C\C(=O)O
  CACTVS 3.341: COc1ccc(C=CC(O)=O)cc1O
  CACTVS 3.341: COc1ccc(/C=C/C(O)=O)cc1O
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1O)C=CC(=O)O
• Formula: C10 H10 O4
• Name: (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid;
  3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
• ChEMBL: CHEMBL233295
• DrugBank: DB07109
• ZINC: ZINC000000156055
• PDB chain: 3cbg Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3cbg Functional and Structural Characterization of a Cation-dependent O-Methyltransferase from the Cyanobacterium Synechocystis sp. Strain PCC 6803
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): M42 D143 K146 N170 W173 H174
• Binding residue (residue number reindexed from 1): M40 D141 K144 N168 W171 H172
• Annotation score: 1

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

External links

• PDB: RCSB:3cbg, PDBe:3cbg, PDBj:3cbg
• PDBsum: 3cbg
• PubMed: 18502765
• UniProt: Q55813