Structure of PDB 3k9b Chain B Binding Site BS01

Receptor Information
>3k9b Chain B (length=499) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEP
WSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYT
PADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLG
IWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAG
GESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAG
CKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLLGTVIDGMLLLKTPEEL
QFHTVPYMVGINKQEFGWLIPMLMSYPLAMSLLWKSYPLVLIPEATEKYL
GGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPS
FSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFA
RNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAK
Ligand information
Ligand IDWW2
InChIInChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3/t11-/m0/s1
InChIKeySNTRKUOVAPUGAY-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[P@](=O)(OC1CCCCC1)F
CACTVS 3.352C[P@](F)(=O)OC1CCCCC1
OpenEye OEToolkits 1.7.0CP(=O)(OC1CCCCC1)F
CACTVS 3.352C[P](F)(=O)OC1CCCCC1
ACDLabs 11.02O=P(F)(OC1CCCCC1)C
FormulaC7 H14 F O2 P
Namecyclohexyl (S)-methylphosphonofluoridoate;
Cyclosarin
ChEMBL
DrugBank
ZINC
PDB chain3k9b Chain B Residue 194 [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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PDB3k9b Human carboxylesterase 1 stereoselectively binds the nerve agent cyclosarin and spontaneously hydrolyzes the nerve agent sarin.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G2141 G2142 G2143 S2221 A2222 L2363
Binding residue
(residue number reindexed from 1)		G118 G119 G120 S198 A199 L323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G2142 G2143 S2221 A2222 E2354 H2468
Catalytic site (residue number reindexed from 1) G119 G120 S198 A199 E315 H414
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:3k9b, PDBe:3k9b, PDBj:3k9b
PDBsum3k9b
PubMed20051531
UniProtP23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)

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