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Structure of PDB 3wcf Chain C Binding Site BS01

Receptor Information
>3wcf Chain C (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 IDBH8
InChIInChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)
InChIKeyGYTSEUQBLYSXFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1
OpenEye OEToolkits 1.7.6CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1
ACDLabs 12.01[O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
FormulaC15 H30 N2 O6 P2
Namehydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
ChEMBLCHEMBL2338378
DrugBank
ZINC
PDB chain3wcf Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3wcf Squalene synthase as a target for Chagas disease therapeutics.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		R52 S53 A176 L211 Y276
Binding residue
(residue number reindexed from 1)		R17 S18 A141 L176 Y241
Annotation score1
Binding affinityMOAD: ic50=0.053uM
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:3wcf, PDBe:3wcf, PDBj:3wcf
PDBsum3wcf
PubMed24789335
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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