Structure of PDB 1sui Chain A Binding Site BS01

Receptor Information

>1sui Chain A (length=227) Species: 3879 (Medicago sativa)

KSLLQSDALYQYILETSVFPREHEAMKELREVTAKHPWNIMTTSADEGQF
LSMLLKLINAKNTMEIGVYTGYSLLATALAIPEDGKILAMDINKENYELG
LPVIKKAGVDHKIDFREGPALPVLDEMIKDEKNHGSYDFIFVDADKDNYL
NYHKRLIDLVKVGGVIGYDNTLWNGSVVAPPDAPLRKYVRYYRDFVLELN
KALAVDPRIEICMLPVGDGITICRRIK

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1sui Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sui Crystal Structures of Alfalfa Caffeoyl Coenzyme A 3-O-Methyltransferase
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): D163 D189 N190
• Binding residue (residue number reindexed from 1): D143 D169 N170
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D163 K166 D189 N190
• Catalytic site (residue number reindexed from 1): D143 K146 D169 N170
• Enzyme Commision number: 2.1.1.104: caffeoyl-CoA O-methyltransferase.

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0008171 O-methyltransferase activity
• GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
• GO:0042409 caffeoyl-CoA O-methyltransferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009699 phenylpropanoid biosynthetic process
• GO:0009809 lignin biosynthetic process
• GO:0032259 methylation

External links

• PDB: RCSB:1sui, PDBe:1sui, PDBj:1sui
• PDBsum: 1sui
• PubMed: 15734921
• UniProt: Q40313|CAMT_MEDSA Caffeoyl-CoA O-methyltransferase (Gene Name=CCOMT)