Structure of PDB 3q30 Chain A Binding Site BS02

Receptor Information

>3q30 Chain A (length=330) Species: 9606 (Homo sapiens)

LSSSLKTCYKYLNQTSAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTI
SVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEK
YQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFS
ASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSR
YVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNF
CAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAII
YQYMEEIYHRIPDSDPSSSKTRQIISTIRT

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: 3q30 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q30 Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D80 D84
• Binding residue (residue number reindexed from 1): D42 D46
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y171 R218 R228 F288
• Catalytic site (residue number reindexed from 1): Y133 R180 R190 F250
• 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:3q30, PDBe:3q30, PDBj:3q30
• PDBsum: 3q30
• PubMed: 21353782
• UniProt: P37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)