Structure of PDB 3wca Chain A Binding Site BS02

Receptor Information

>3wca Chain A (length=341) Species: 353153 (Trypanosoma cruzi strain CL Brener)

DEDLRFCYDILQAVSRSFAVVIMELDEEMRDAVCIFYLVLRALDTVEDDM
SIPVEFKLRELPKFHEHLHDTTWCMSGVGVGRERELLERYTHVTRAYSRL
GKAYQDVISGICERMANGMCDFLTRKVETKADYDLYCHYVAGLVGHGLTL
LYVSSGLEDVRLADDLTNANHMGLFLQKTNIIRDFYEDICEVPPRVFWPR
EIWEKYTDDLHAFKDELHEAKAVECLNAMVADALVHVPHVVEYLASLRDP
SVFAFSAIPQVMAMATLSLVFNNKDVFHTKVKTTRGATARIFHYSTELQA
TLQMLKTYTLRLAARMNAQDACYDRIEHLVNDAIRAMESHQ

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3wca Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wca Squalene synthase as a target for Chagas disease therapeutics.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): E74 D75
• Binding residue (residue number reindexed from 1): E47 D48
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y163 R210 R222 F282
• Catalytic site (residue number reindexed from 1): Y136 R183 R195 F255
• Enzyme Commision number: 2.5.1.21: squalene synthase.

Gene Ontology

Molecular Function

• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0051996 squalene synthase [NAD(P)H] activity

Biological Process

• GO:0008610 lipid biosynthetic process
• GO:0009058 biosynthetic process
• GO:0045338 farnesyl diphosphate metabolic process

External links

• PDB: RCSB:3wca, PDBe:3wca, PDBj:3wca
• PDBsum: 3wca
• PubMed: 24789335
• UniProt: Q4CWB4