Structure of PDB 1ya4 Chain C Binding Site BS03

Receptor Information
>1ya4 Chain C (length=532) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQP
AEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLN
IYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQY
RLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGE
SAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAI
TAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLG
TVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMLMSYPLSEG
QLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLI
ADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDE
LFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYN
QKEGYLQIGANTQAAQKLKDKEVAFWTNLFAK
Ligand information
Ligand IDCTX
InChIInChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
InChIKeyNKANXQFJJICGDU-QPLCGJKRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
ACDLabs 10.04O(c1ccc(cc1)/C(c2ccccc2)=C(\c3ccccc3)CC)CCN(C)C
CACTVS 3.341CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3
CACTVS 3.341CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3
OpenEye OEToolkits 1.5.0CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3
FormulaC26 H29 N O
Name(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE;
TRANS FORM OF TAMOXIFEN
ChEMBLCHEMBL83
DrugBankDB00675
ZINCZINC000001530689
PDB chain1ya4 Chain C Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1ya4 Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W357 L368 S369 G371 K414
Binding residue
(residue number reindexed from 1)		W337 L347 S348 G350 K393
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G142 G143 G173 S221 A222 L319 E354 H468
Catalytic site (residue number reindexed from 1) G122 G123 G153 S201 A202 L299 E334 H447
Enzyme Commision number 3.1.1.1: carboxylesterase.
3.1.1.13: sterol esterase.
3.1.1.56: methylumbelliferyl-acetate deacetylase.
Gene Ontology
Molecular Function
GO:0004771 sterol ester esterase activity
GO:0047374 methylumbelliferyl-acetate deacetylase activity
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006695 cholesterol biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0009636 response to toxic substance
GO:0010875 positive regulation of cholesterol efflux
GO:0010887 negative regulation of cholesterol storage
GO:0016042 lipid catabolic process
GO:0030855 epithelial cell differentiation
GO:0042632 cholesterol homeostasis
GO:0043691 reverse cholesterol transport
GO:0051791 medium-chain fatty acid metabolic process
GO:0070857 regulation of bile acid biosynthetic process
GO:0071397 cellular response to cholesterol
GO:0071404 cellular response to low-density lipoprotein particle stimulus
GO:0090122 cholesterol ester hydrolysis involved in cholesterol transport
GO:0090205 positive regulation of cholesterol metabolic process
GO:0120188 regulation of bile acid secretion
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005811 lipid droplet
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ya4, PDBe:1ya4, PDBj:1ya4
PDBsum1ya4
PubMed16081098
UniProtP23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

[Back to BioLiP]