Structure of PDB 3wei Chain A Binding Site BS02

Receptor Information
>3wei Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFALVLRALDTLEDD
MTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNL
AEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSR
LFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEV
WSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSV
FNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVK
AIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQ
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3wei Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wei Structural insights into the catalytic mechanism of human squalene synthase.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		D80 E83 D84
Binding residue
(residue number reindexed from 1)		D45 E48 D49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y171 R218 R228 F288
Catalytic site (residue number reindexed from 1) Y136 R183 R193 F253
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:3wei, PDBe:3wei, PDBj:3wei
PDBsum3wei
PubMed24531458
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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