Structure of PDB 3wca Chain B Binding Site BS01

Receptor Information
>3wca Chain B (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
SVFAFSAIPQVMAMATLSLVFNNKDVFHTKVKTTRGATARIFHYSTELQA
TLQMLKTYTLRLAARMNAQDACYDRIEHLVNDAIRAMESHQ
Ligand information
Ligand IDFPS
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O6 P2 S
NameS-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE;
FARNESYL THIOPYROPHOSPHATE
ChEMBL
DrugBankDB04695
ZINCZINC000012504468
PDB chain3wca Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wca Squalene synthase as a target for Chagas disease therapeutics.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		S42 S44 F45 Y64 V171 G172 M199 L203 Y270
Binding residue
(residue number reindexed from 1)		S15 S17 F18 Y37 V144 G145 M172 L176 Y243
Annotation score2
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:3wca, PDBe:3wca, PDBj:3wca
PDBsum3wca
PubMed24789335
UniProtQ4CWB4

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