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1K4Y
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BU of 1k4y by Molmil
Crystal Structure of Rabbit Liver Carboxylesterase in Complex with 4-piperidino-piperidine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-PIPERIDINO-PIPERIDINE, LIVER CARBOXYLESTERASE, ...
Authors:Bencharit, S, Morton, C.L, Howard-Williams, E.L, Danks, M.K, Potter, P.M, Redinbo, M.R.
Deposit date:2001-10-09
Release date:2002-05-01
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insights into CPT-11 activation by mammalian carboxylesterases.
Nat.Struct.Biol., 9, 2002
1MX9
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BU of 1mx9 by Molmil
Crystal Structure of Human Liver Carboxylesterase in complexed with naloxone methiodide, a heroin analogue
Descriptor: (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, liver Carboxylesterase I
Authors:Bencharit, S, Morton, C.L, Xue, Y, Potter, P.M, Redinbo, M.R.
Deposit date:2002-10-01
Release date:2003-04-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
Nat.Struct.Biol., 10, 2003
1MX5
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BU of 1mx5 by Molmil
Crystal Structure of Human Liver Carboxylesterase in complexed with homatropine, a cocaine analogue
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, HOMOTROPINE, ...
Authors:Bencharit, S, Morton, C.L, Xue, Y, Potter, P.M, Redinbo, M.R.
Deposit date:2002-10-01
Release date:2003-04-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
Nat.Struct.Biol., 10, 2003
1MX1
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Crystal Structure of Human Liver Carboxylesterase in complex with tacrine
Descriptor: 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid, ...
Authors:Bencharit, S, Morton, C.L, Hyatt, J.L, Kuhn, P, Danks, M.K, Potter, P.M, Redinbo, M.R.
Deposit date:2002-10-01
Release date:2003-04-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Human Carboxylesterase 1 Complexed with the Alzheimer's Drug Tacrine: From Binding Promiscuity to Selective Inhibition
CHEM.BIOL., 10, 2003
2H7C
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BU of 2h7c by Molmil
Crystal structure of human carboxylesterase in complex with Coenzyme A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COENZYME A, ...
Authors:Bencharit, S, Edwards, C.C, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2006-06-02
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1
J.Mol.Biol., 363, 2006
1U65
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BU of 1u65 by Molmil
Ache W. CPT-11
Descriptor: (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Harel, M, Hyatt, J.L, Brumshtein, B, Morton, C.L, Wadkins, R.W, Silman, I, Sussman, J.L, Potter, P.M, Israel Structural Proteomics Center (ISPC)
Deposit date:2004-07-29
Release date:2005-07-19
Last modified:2021-06-02
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]-carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action
Mol.Pharmacol., 67, 2005
1YAJ
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Crystal Structure of Human Liver Carboxylesterase in complex with benzil
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZOIC ACID, CES1 protein, ...
Authors:Fleming, C.D, Bencharit, S, Edwards, C.C, Hyatt, J.L, Morton, C.M, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2004-12-17
Release date:2005-08-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
1YA4
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BU of 1ya4 by Molmil
Crystal Structure of Human Liver Carboxylesterase 1 in complex with tamoxifen
Descriptor: (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CES1 protein, ...
Authors:Fleming, C.D, Bencharit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2004-12-17
Release date:2005-08-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
1YAH
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BU of 1yah by Molmil
Crystal Structure of Human Liver Carboxylesterase complexed to Etyl Acetate; A Fatty Acid Ethyl Ester Analogue
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CES1 protein, ETHYL ACETATE, ...
Authors:Fleming, C.D, Bencahrit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2004-12-17
Release date:2005-08-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
1YA8
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BU of 1ya8 by Molmil
Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of Mevastatin
Descriptor: (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL, 2-METHYLBUTANOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Fleming, C.D, Bencharit, S, Edwards, C.C, Hyatt, J.L, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2004-12-17
Release date:2005-08-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil.
J.Mol.Biol., 352, 2005
2DQY
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Crystal structure of human carboxylesterase in complex with cholate and palmitate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLIC ACID, Liver carboxylesterase 1, ...
Authors:Bencharit, S, Edwards, C.C, Morton, C.L, Howard-Williams, E.L, Potter, P.M, Redinbo, M.R.
Deposit date:2006-06-02
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3 Å)
Cite:Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1
J.Mol.Biol., 363, 2006
5EK9
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BU of 5ek9 by Molmil
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor
Descriptor: Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Authors:Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-11-03
Release date:2016-11-16
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Bioorg. Med. Chem., 26, 2018
2HRR
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BU of 2hrr by Molmil
Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Tabun (GA)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Liver carboxylesterase 1, N-acetyl-alpha-neuraminic acid, ...
Authors:Fleming, C.D, Redinbo, M.R.
Deposit date:2006-07-20
Release date:2007-05-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun.
Biochemistry, 46, 2007
2HRQ
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BU of 2hrq by Molmil
Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Soman (GD)
Descriptor: (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Liver carboxylesterase 1, ...
Authors:Fleming, C.D, Redinbo, M.R.
Deposit date:2006-07-20
Release date:2007-05-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun.
Biochemistry, 46, 2007
3K9B
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BU of 3k9b by Molmil
Crystal structure of human liver carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Cyclosarin (GF)
Descriptor: Liver carboxylesterase 1, cyclohexyl (S)-methylphosphonofluoridoate
Authors:Hemmert, A.C, Redinbo, M.R.
Deposit date:2009-10-15
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Human carboxylesterase 1 stereoselectively binds the nerve agent cyclosarin and spontaneously hydrolyzes the nerve agent sarin.
Mol.Pharmacol., 77, 2010
2DQZ
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BU of 2dqz by Molmil
Crystal structure of human carboxylesterase in complex with homatropine, coenzyme A, and palmitate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COENZYME A, FLUORIDE ION, ...
Authors:Bencharit, S, Redinbo, M.R.
Deposit date:2006-06-02
Release date:2006-08-29
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1
J.Mol.Biol., 363, 2006
2DR0
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BU of 2dr0 by Molmil
Crystal structure of human carboxylesterase in complex with taurocholate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Liver carboxylesterase 1, N-acetyl-alpha-neuraminic acid, ...
Authors:Bencharit, S, Redinbo, M.R.
Deposit date:2006-06-02
Release date:2006-08-29
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1
J.Mol.Biol., 363, 2006
6DDI
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BU of 6ddi by Molmil
Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue
Descriptor: 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ...
Authors:White, S.W, Yun, M.
Deposit date:2018-05-10
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
6DDJ
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Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue
Descriptor: 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2
Authors:White, S.W, Yun, M.
Deposit date:2018-05-10
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020

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