Structure of PDB 3wej Chain A Binding Site BS01

Receptor Information
>3wej Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLED
DMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRN
LAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLS
RLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQE
VWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQS
VFNACAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAV
KAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQ
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3wej Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wej Structural insights into the catalytic mechanism of human squalene synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D80 D84
Binding residue
(residue number reindexed from 1)		D46 D50
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y171 R218 R228 A288
Catalytic site (residue number reindexed from 1) Y137 R184 R194 A254
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wej, PDBe:3wej, PDBj:3wej
PDBsum3wej
PubMed24531458
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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