Structure of PDB 3wcb Chain D Binding Site BS01

Receptor Information
>3wcb Chain D (length=341) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEDLRFCYDILQAVSRSFAVVIMELDEEMRDAVCIFYLVLRALDTVEDDM
SIPVEFKLRELPKFHEHLHDTTWCMSGVGVGRERELLERYTHVTRAYSRL
GKAYQDVISGICERMANGMCDFLTRKVETKADYDLYCHYVAGLVGHGLTL
LYVSSGLEDVRLADDLTNANHMGLFLQKTNIIRDFYEDICEVPPRVFWPR
EIWEKYTDDLHAFKDELHEAKAVECLNAMVADALVHVPHVVEYLASLRDP
SVFTFSAIPQVMAMATLSLVFNNKDVFHTKVKTTRGATARIFHYSTELQA
TLQMLKTYTLRLAARMNAQDACYDRIEHLVNDAIRAMESHQ
Ligand information
Ligand ID8PH
InChIInChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyHGWZIIXYBMYRRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
CACTVS 3.370CCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
ACDLabs 12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
FormulaC15 H30 N2 O7 P2
Namehydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
ChEMBLCHEMBL2338362
DrugBank
ZINC
PDB chain3wcb Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wcb Squalene synthase as a target for Chagas disease therapeutics.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S42 S44 Y64 R68
Binding residue
(residue number reindexed from 1)		S15 S17 Y37 R41
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y163 R210 R222 F282
Catalytic site (residue number reindexed from 1) Y136 R183 R195 F255
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:3wcb, PDBe:3wcb, PDBj:3wcb
PDBsum3wcb
PubMed24789335
UniProtQ4CWB4

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