Structure of PDB 3wci Chain F Binding Site BS01

Receptor Information
>3wci Chain F (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 IDBH5
InChIInChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)
InChIKeyBWBSGQBVVSKFMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
FormulaC20 H40 N2 O7 P2
Namehydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
ChEMBLCHEMBL2338367
DrugBank
ZINC
PDB chain3wci Chain F 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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PDB3wci Squalene synthase as a target for Chagas disease therapeutics.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R52 Y73 R77 A176 V179 L183
Binding residue
(residue number reindexed from 1)		R17 Y38 R42 A141 V144 L148
Annotation score1
Binding affinityMOAD: ic50=0.27uM
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:3wci, PDBe:3wci, PDBj:3wci
PDBsum3wci
PubMed24789335
UniProtP37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)

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