Structure of PDB 3wcd Chain E Binding Site BS01

Receptor Information
>3wcd Chain E (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDD
MTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNL
AEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSR
LFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEV
WSRYVKKLGDFALPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSV
FNFCAIPQVMAIATLAACYNNQQVFKGAVLIRLGQAVTLMMDATNMPAVK
AIIYQYMEEIYHRIPDSNPSSSKTRQIISTIRTQ
Ligand information
Ligand IDRWY
InChIInChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyYQZHGQYIMXWEHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)Oc2ccc(cc2)OCCSC#N
CACTVS 3.370N#CSCCOc1ccc(Oc2ccccc2)cc1
ACDLabs 12.01N#CSCCOc2ccc(Oc1ccccc1)cc2
FormulaC15 H13 N O2 S
Name2-(4-phenoxyphenoxy)ethyl thiocyanate
ChEMBLCHEMBL39581
DrugBank
ZINCZINC000029328579
PDB chain3wcd Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wcd Squalene synthase as a target for Chagas disease therapeutics.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y73 R77 A176 V179 G180 L183 M207 G208 F288 C289 P292 Q293
Binding residue
(residue number reindexed from 1)		Y38 R42 A141 V144 G145 L148 M172 G173 F253 C254 P257 Q258
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wcd, PDBe:3wcd, PDBj:3wcd
PDBsum3wcd
PubMed24789335
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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