Structure of PDB 2hrr Chain C Binding Site BS03

Receptor Information
>2hrr Chain C (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 IDNTJ
InChIInChI=1S/C4H12NO2P/c1-4-7-8(6)5(2)3/h8H,4H2,1-3H3
InChIKeyVJBIKDDUGQICEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOP(=O)N(C)C
ACDLabs 10.04O=P(OCC)N(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCO[P@H](=O)N(C)C
CACTVS 3.341CCO[PH](=O)N(C)C
FormulaC4 H12 N O2 P
NameR-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE
ChEMBL
DrugBank
ZINCZINC000038424911
PDB chain2hrr Chain C Residue 3 [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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PDB2hrr Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G3141 G3142 G3143 S3221 A3222 H3468
Binding residue
(residue number reindexed from 1)		G120 G121 G122 S200 A201 H446
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G3142 G3143 G3173 S3221 A3222 L3319 E3354 H3468
Catalytic site (residue number reindexed from 1) G121 G122 G152 S200 A201 L298 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2hrr, PDBe:2hrr, PDBj:2hrr
PDBsum2hrr
PubMed17407327
UniProtP23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

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