Structure of PDB 3lee Chain A Binding Site BS02

Receptor Information
>3lee Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDM
TISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLA
EKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRL
FSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVW
SRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVF
NFCAIPQVMAIATLAACYNNQQVFKGAVKIDATNMPAVKAIIYQYMEEIY
HRIPDSDPSSSKTRQIISTIRTQN
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 chain3lee Chain A Residue 452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lee Mechanism of Action (and Inhibition) of Head-to-Head Terpene Synthases: A Structural Investigation
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D80 E83 D84
Binding residue
(residue number reindexed from 1)		D44 E47 D48
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y171 R218 R228 F288
Catalytic site (residue number reindexed from 1) Y135 R182 R192 F252
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lee, PDBe:3lee, PDBj:3lee
PDBsum3lee
PubMed
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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