Structure of PDB 1w6j Chain A Binding Site BS01

Receptor Information
>1w6j Chain A (length=727) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CLRRRGGPYKTEPATDLGRWRLNCERGRQTWTYLQDERAGREQTGLEAYA
LGLDTKNYFKDLPKAHTAFEGALNGMTFYVGLQAEDGHWTGDYGGPLFLL
PGLLITCHVARIPLPAGYREEIVRYLRSVQLPDGGWGLHIEDKSTVFGTA
LNYVSLRILGVGPDDPDLVRARNILHKKGGAVAIPSWGKFWLAVLNVYSW
EGLNTLFPEMWLFPDWAPAHPSTLWCHCRQVYLPMSYCYAVRLSAAEDPL
VQSLRQELYVEDFASIDWLAQRNNVAPDELYTPHSWLLRVVYALLNLYEH
HHSAHLRQRAVQKLYEHIVADDRFTKSISIGPISKTINMLVRWYVDGPAS
TAFQEHVSRIPDYLWMGLDGMKMQGTNGSQIWDTAFAIQALLEAGGHHRP
EFSSCLQKAHEFLRLSQVPDNPPDYQKYYRQMRKGGFSFSTLDCGWIVSD
CTAEALKAVLLLQEKCPHVTEHIPRERLCDAVAVLLNMRNPDGGFATYET
KRGGHLLELLNPSEVFGDIMIDYTYVECTSAVMQALKYFHKRFPEHRAAE
IRETLTQGLEFCRRQQRADGSWEGSWGVCFTYGTWFGLEAFACMGQTYRD
GTACAEVSRACDFLLSRQMADGGWGEDFESCEERRYLQSAQSQIHNTCWA
MMGLMAVRHPDIEAQERGVRCLLEKQLPNGDWPQENIAGVFNKSCAISYT
SYRNIFPIWALGRFSQLYPERALAGHP
Ligand information
Ligand IDR71
InChIInChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyCMYCCJYVZIMDFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
ACDLabs 10.04O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(C\C=C)C)cc2F
FormulaC23 H27 Br F N O2
Name[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE;
Ro 48-8071
ChEMBLCHEMBL304858
DrugBankDB02016
ZINCZINC000002563947
PDB chain1w6j Chain A Residue 1733 [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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PDB1w6j Insight Into Steroid Scaffold Formation from the Structure of Human Oxidosqualene Cyclase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y98 W192 W230 H232 C233 V236 W387 F444 D455 T502 I524 W581 F696 N697
Binding residue
(residue number reindexed from 1)		Y93 W187 W225 H227 C228 V231 W382 F439 D450 T497 I519 W576 F691 N692
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.19,IC50=6.5nM
BindingDB: IC50=6.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) G107 L156 P190 H232 S339 W387 F444 D455 T457 A458 Y503 A536 W581 Y587 F696 C700 Y704
Catalytic site (residue number reindexed from 1) G102 L151 P185 H227 S334 W382 F439 D450 T452 A453 Y498 A531 W576 Y582 F691 C695 Y699
Enzyme Commision number 5.4.99.7: lanosterol synthase.
Gene Ontology
Molecular Function
GO:0000250 lanosterol synthase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0016866 intramolecular transferase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006695 cholesterol biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0016104 triterpenoid biosynthetic process
GO:0031647 regulation of protein stability
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005811 lipid droplet
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1w6j, PDBe:1w6j, PDBj:1w6j
PDBsum1w6j
PubMed15525992
UniProtP48449|LSS_HUMAN Lanosterol synthase (Gene Name=LSS)

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