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4O21
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BU of 4o21 by Molmil
Product complex of metal-free PKAc, ATP-gamma-S and SP20.
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Thio-phosphorylated peptide pSP20, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.
Deposit date:2013-12-16
Release date:2014-05-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
2YM4
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BU of 2ym4 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1, ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM8
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BU of 2ym8 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM6
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BU of 2ym6 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 1,2-ETHANEDIOL, 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM5
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BU of 2ym5 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM3
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BU of 2ym3 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 1,2-ETHANEDIOL, ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM7
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BU of 2ym7 by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 1,2-ETHANEDIOL, 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors:Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
4UYH
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BU of 4uyh by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone
Descriptor: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ...
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYF
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BU of 4uyf by Molmil
N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Descriptor: 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ...
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYG
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BU of 4uyg by Molmil
C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Descriptor: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
6Z7F
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BU of 6z7f by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
Authors:Chung, C.
Deposit date:2020-05-30
Release date:2020-07-29
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.605 Å)
Cite:Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020
7O18
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BU of 7o18 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282
Descriptor: (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2021-03-28
Release date:2021-10-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.
J.Med.Chem., 64, 2021
7QDL
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BU of 7qdl by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567
Descriptor: (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2021-11-27
Release date:2022-12-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
5JOP
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BU of 5jop by Molmil
Crystal structure of anti-glycan antibody Fab14.22 in complex with Streptococcus pneumoniae serotype 14 tetrasaccharide at 1.75 A
Descriptor: Fab 14.22 light chain, Fab14.22 heavy chain, GLYCEROL, ...
Authors:Sarkar, A, Irimia, A, Teyton, L, Wilson, I.A.
Deposit date:2016-05-02
Release date:2017-03-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:T cells control the generation of nanomolar-affinity anti-glycan antibodies.
J. Clin. Invest., 127, 2017
6ZB0
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BU of 6zb0 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.613 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6Z8P
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BU of 6z8p by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK973
Descriptor: (2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ...
Authors:Chung, C.
Deposit date:2020-06-02
Release date:2020-10-21
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family.
Acs Med.Chem.Lett., 11, 2020
6ZB1
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BU of 6zb1 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6ZB2
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BU of 6zb2 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (2.282 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6ZB3
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BU of 6zb3 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, PENTAETHYLENE GLYCOL, ...
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6E21
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BU of 6e21 by Molmil
Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A, Gerlits, O.O, Taylor, S.
Deposit date:2018-07-10
Release date:2019-04-03
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
6Z7G
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BU of 6z7g by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Descriptor: Bromodomain-containing protein 4, N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Authors:Chung, C.
Deposit date:2020-05-30
Release date:2020-07-29
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020
5JOR
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BU of 5jor by Molmil
Crystal structure of unbound anti-glycan antibody Fab14.22 at 2.2 A
Descriptor: Fab 14.22 light chain, Fab14.22 heavy chain, GLYCEROL, ...
Authors:Sarkar, A, Irimia, A, Teyton, L, Wilson, I.A.
Deposit date:2016-05-02
Release date:2017-03-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.206 Å)
Cite:T cells control the generation of nanomolar-affinity anti-glycan antibodies.
J. Clin. Invest., 127, 2017
3DZO
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BU of 3dzo by Molmil
Crystal structure of a rhoptry kinase from toxoplasma gondii
Descriptor: MAGNESIUM ION, Rhoptry kinase domain
Authors:Wernimont, A.K, Lam, A, Ali, A, Lin, Y.H, Ni, S, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Sibley, D, Hui, R, Qiu, W, Structural Genomics Consortium (SGC)
Deposit date:2008-07-30
Release date:2008-09-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
3BYV
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BU of 3byv by Molmil
Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, Rhoptry kinase
Authors:Wernimont, A.K, Lunin, V.V, Yang, C, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Sibley, D, Qiu, W, Structural Genomics Consortium (SGC)
Deposit date:2008-01-16
Release date:2008-01-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
7OEO
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BU of 7oeo by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD4 N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
Descriptor: Bromodomain-containing protein 4, N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
Authors:Chung, C.
Deposit date:2021-05-03
Release date:2021-07-21
Last modified:2021-08-25
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021

 

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