Structure of PDB 1mx1 Chain E Binding Site BS02

Receptor Information
>1mx1 Chain E (length=531) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPA
EPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNI
YTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYR
LGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGES
AGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAIT
AGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGT
VIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMLMSYPLSEGQ
LDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIA
DVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDEL
FSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQ
KEGYLQIGANTQAAQKLKDKEVAFWTNLFAK
Ligand information
Ligand IDTHA
InChIInChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
InChIKeyYLJREFDVOIBQDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1c2CCCCc2nc3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)N
ACDLabs 10.04n1c3c(c(c2c1cccc2)N)CCCC3
FormulaC13 H14 N2
NameTACRINE
ChEMBLCHEMBL95
DrugBankDB00382
ZINCZINC000019014866
PDB chain1mx1 Chain E Residue 5 [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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PDB1mx1 Crystal Structure of Human Carboxylesterase 1 Complexed with the Alzheimer's Drug Tacrine: From Binding Promiscuity to Selective Inhibition
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L5097 S5221 V5254 L5363
Binding residue
(residue number reindexed from 1)		L76 S200 V233 L341
Annotation score1
Binding affinityBindingDB: IC50=>100000nM,Ki=>100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) G5142 G5143 S5221 A5222 E5354 H5468
Catalytic site (residue number reindexed from 1) G121 G122 S200 A201 E333 H446
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

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Biological Process
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Cellular Component
External links
PDB RCSB:1mx1, PDBe:1mx1, PDBj:1mx1
PDBsum1mx1
PubMed12725862
UniProtP23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

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