1MX5
 
 | | 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
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1MX1
 | | 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
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7LQM
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7LQN
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1YA4
 | | 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: | 2024-11-06 | | 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
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1YAJ
 | | 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
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1YA8
 | | 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
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1GO9
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1GOE
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6RST
 | | TBK1 in complex with inhibitor compound 24 | | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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6RSR
 | | TBK1 in complex with compound 2 | | Descriptor: | Serine/threonine-protein kinase TBK1, ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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4ZWN
 | | Crystal Structure of a Soluble Variant of the Monoglyceride Lipase from Saccharomyces Cerevisiae | | Descriptor: | Monoglyceride lipase, NITRATE ION, SODIUM ION, ... | | Authors: | Aschauer, P, Rengachari, S, Gruber, K, Oberer, M. | | Deposit date: | 2015-05-19 | | Release date: | 2016-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p.
Biochim.Biophys.Acta, 1861, 2016
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6RSU
 | | TBK1 in complex with Inhibitor compound 35 | | Descriptor: | 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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4ZXF
 | | Crystal Structure of a Soluble Variant of Monoglyceride Lipase from Saccharomyces Cerevisiae in Complex with a Substrate Analog | | Descriptor: | 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium, Monoglyceride lipase, NITRATE ION, ... | | Authors: | Aschauer, P, Lichtenegger, J, Rengachari, S, Gruber, K, Oberer, M. | | Deposit date: | 2015-05-20 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p.
Biochim.Biophys.Acta, 1861, 2016
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7NVR
 | | Human Mediator with RNA Polymerase II Pre-initiation complex | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Rengachari, S, Schilbach, S, Aibara, S, Cramer, P. | | Deposit date: | 2021-03-15 | | Release date: | 2021-05-05 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structures of mammalian RNA polymerase II pre-initiation complexes.
Nature, 594, 2021
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3O6Y
 | | Robust computational design, optimization, and structural characterization of retroaldol enzymes | | Descriptor: | Retro-Aldolase, SULFATE ION | | Authors: | Althoff, E.A, Wang, L, Jiang, L, Moody, J, Bolduc, J, Lassila, J.K, Wang, Z.Z, Smith, M, Hari, S, Herschlag, D, Stoddard, B.L, Baker, D. | | Deposit date: | 2010-07-29 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
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3NXF
 | | Robust computational design, optimization, and structural characterization of retroaldol enzymes | | Descriptor: | Retro-Aldolase, SULFATE ION | | Authors: | Althoff, E.A, Jiang, L, Wang, L, Lassila, J.K, Moody, J, Bolduc, J, Wang, Z.Z, Smith, M, Hari, S, Herschlag, D, Stoddard, B.L, Baker, D. | | Deposit date: | 2010-07-13 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415, 2012
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7KXI
 | | Structure of XL5-ligated hRpn13 Pru domain | | Descriptor: | 2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid, Proteasomal ubiquitin receptor ADRM1 | | Authors: | Lu, X, Walters, K.J. | | Deposit date: | 2020-12-03 | | Release date: | 2021-12-15 | | Last modified: | 2021-12-29 | | Method: | SOLUTION NMR | | Cite: | Structure-guided bifunctional molecules hit a DEUBAD-lacking hRpn13 species upregulated in multiple myeloma.
Nat Commun, 12, 2021
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6GYR
 | | Transcription factor dimerization activates the p300 acetyltransferase | | Descriptor: | Histone acetyltransferase p300, ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Authors: | Panne, D, Ortega, E. | | Deposit date: | 2018-07-01 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Transcription factor dimerization activates the p300 acetyltransferase.
Nature, 562, 2018
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6VAJ
 | | Crystal Structure Analysis of human PIN1 | | Descriptor: | 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-12-17 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo.
Nat.Chem.Biol., 17, 2021
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7UK2
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2022-03-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma.
Pharmaceuticals, 15, 2022
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7SWW
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7SWX
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6GYT
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1YAH
 | | 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: | 2024-10-09 | | 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
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