Structure of PDB 1mx5 Chain D Binding Site BS02

Receptor Information
>1mx5 Chain D (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 IDHTQ
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyZTVIKZXZYLEVOL-LXTVHRRPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3)O
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](O)c3ccccc3
CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](O)c3ccccc3
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)C(O)c3ccccc3
FormulaC16 H21 N O3
NameHOMOTROPINE;
HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER
ChEMBL
DrugBankDB02161
ZINCZINC000101317194
PDB chain1mx5 Chain D Residue 4 [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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PDB1mx5 Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G4356 W4357 L4368 S4369 K4414 P4461 V4464
Binding residue
(residue number reindexed from 1)		G336 W337 L347 S348 K393 P440 V443
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G4142 G4143 S4221 A4222 E4354 H4468
Catalytic site (residue number reindexed from 1) G122 G123 S201 A202 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mx5, PDBe:1mx5, PDBj:1mx5
PDBsum1mx5
PubMed12679808
UniProtP23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

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