Structure of PDB 1k4y Chain A Binding Site BS01

Receptor Information
>1k4y Chain A (length=501) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAE
SWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIY
TPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRL
GIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESA
GGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAG
CKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVI
DGVLLPKAPAEILAEKKYNMLPYMVGINQQEFKLDQKTATELLWKSYPIV
NVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRD
AGAPTYMYEYRHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARN
GNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAA
R
Ligand information
Ligand ID4PN
InChIInChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
InChIKeyQDVBKXJMLILLLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N2CCC(N1CCCCC1)CC2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C1CCN(CC1)C2CCNCC2
FormulaC10 H20 N2
Name4-PIPERIDINO-PIPERIDINE
ChEMBLCHEMBL174391
DrugBankDB03056
ZINCZINC000000388302
PDB chain1k4y Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k4y Structural insights into CPT-11 activation by mammalian carboxylesterases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N389 W550
Binding residue
(residue number reindexed from 1)		N351 W495
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G142 G143 G173 S221 A222 L318 E353 H467
Catalytic site (residue number reindexed from 1) G120 G121 G151 S199 A200 L296 E331 H412
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Biological Process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005811 lipid droplet

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k4y, PDBe:1k4y, PDBj:1k4y
PDBsum1k4y
PubMed11967565
UniProtP12337|EST1_RABIT Liver carboxylesterase 1

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