Structure of PDB 3wsb Chain A Binding Site BS02

Receptor Information
>3wsb Chain A (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 IDRWZ
InChIInChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7-/t18-,19+,20-,21+,22-
InChIKeyJFIBVDBTCDTBRH-MDXVBTBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
CACTVS 3.370CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.7.2CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
ACDLabs 12.01C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
FormulaC22 H38 N2
NameN-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
ChEMBL
DrugBank
ZINC
PDB chain3wsb Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wsb The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F45 F63 Y64 D71 V167 V171 Q204
Binding residue
(residue number reindexed from 1)		F18 F36 Y37 D44 V140 V144 Q177
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:3wsb, PDBe:3wsb, PDBj:3wsb
PDBsum3wsb
PubMed
UniProtQ4CWB4

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