Structure of PDB 6c6p Chain B Binding Site BS01

Receptor Information
>6c6p Chain B (length=449) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPEVIIVGAGVLGSALAAVLSRDGRKVTVIERDLKEPDRIVGEFLQPGGY
HVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGR
AFHHGRFIMSLRKAAMAEPNAKFIEGVVLQLLEEDDVVMGVQYKDKETGD
IKELHAPLTVVADGLFSKFRKSLVSNKVSVSSHFVGFLMKNAPQFKANHA
ELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHL
KEPFLEATDNSHLRSMPASFLPPSSVKKRGVLLLGDAYNMRHPLTGGGMT
VAFKDIKLWRKLLKGIPDLYDDAAIFEAKKSFYWARKTSHSFVVNILAQA
LYELFSATDDSLHQLRKACFLYFKLGGECVAGPVGLLSVLSPNPLVLIGH
FFAVAIYAVYFCFKSEPWITKPRALLSSGAVLYKACSVIFPLIYSEMKY
Ligand information
Ligand IDEMV
InChIInChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChIKeyKIRGLCXNEVICOG-SOFGYWHQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
CACTVS 3.385CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
OpenEye OEToolkits 2.0.6CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
CACTVS 3.385CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
ACDLabs 12.01c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC
FormulaC27 H31 N O S2
Name(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
ChEMBLCHEMBL27885
DrugBank
ZINCZINC000002003883
PDB chain6c6p Chain B Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c6p Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F166 Y195 L324 L333 Y335 P415 L416 G418 L469 L473 F477 F495 P505 V506 L509
Binding residue
(residue number reindexed from 1)		F44 Y73 L202 L211 Y213 P293 L294 G296 L347 L351 F355 F373 P383 V384 L387
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Enzyme Commision number 1.14.14.17: squalene monooxygenase.
Gene Ontology
Molecular Function
GO:0004506 squalene monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6c6p, PDBe:6c6p, PDBj:6c6p
PDBsum6c6p
PubMed30626872
UniProtQ14534|ERG1_HUMAN Squalene monooxygenase (Gene Name=SQLE)

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