2XIK
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![BU of 2xik by Molmil](/molmil-images/mine/2xik) | Structure of Human YSK1 (Yeast Sps1-Ste20-related Kinase 1) | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, SERINE/THREONINE PROTEIN KINASE 25 | Authors: | Muniz, J.R.C, Rellos, P, Ugochukwu, E, Vollmar, M, Allerston, C, Chaikuad, A, Savitsky, P, Berridge, G, Brenner, B, Elkins, J.M, Daga, N, Gileadi, O, Mahajan, P, Shrestha, B, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S. | Deposit date: | 2010-06-30 | Release date: | 2010-07-14 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure of Human Ysk1 (Yeast Sps1-Ste20-Related Kinase 1) To be Published
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7BF5
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![BU of 7bf5 by Molmil](/molmil-images/mine/7bf5) | Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF3
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![BU of 7bf3 by Molmil](/molmil-images/mine/7bf3) | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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7BF6
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![BU of 7bf6 by Molmil](/molmil-images/mine/7bf6) | Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-31 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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5FG6
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![BU of 5fg6 by Molmil](/molmil-images/mine/5fg6) | Crystal structure of the bromodomain of human BRD1 (BRPF2) in complex with OF-1 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide, Bromodomain-containing protein 1, ... | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Savitsky, P, Chaikuad, A, Fedorov, O, Nunez-Alonso, G, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Knapp, S. | Deposit date: | 2015-12-20 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of the bromodomain of human BRD1 (BRPF2) in complex with OF-1 chemical probe To Be Published
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5FG4
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![BU of 5fg4 by Molmil](/molmil-images/mine/5fg4) | Crystal structure of the bromodomain of human BRPF1 in complex with OF-1 chemical probe | Descriptor: | 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide, Peregrin | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Savitsky, P, Chaikuad, A, Fedorov, O, Nunez-Alonso, G, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Knapp, S. | Deposit date: | 2015-12-20 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of the bromodomain of human BRPF1 in complex with OF-1 chemical probe To Be Published
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7AQB
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![BU of 7aqb by Molmil](/molmil-images/mine/7aqb) | Crystal structure of human mitogen activated protein kinase 6 (MAPK6) | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Mitogen-activated protein kinase 6 | Authors: | Filippakopoulos, P, Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-10-20 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3. Int J Mol Sci, 21, 2020
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7AK3
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![BU of 7ak3 by Molmil](/molmil-images/mine/7ak3) | CLK1 bound with CAF052 | Descriptor: | Dual specificity protein kinase CLK1, ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-29 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3. Int J Mol Sci, 21, 2020
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5FG5
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![BU of 5fg5 by Molmil](/molmil-images/mine/5fg5) | Crystal structure of the bromodomain of human BRPF1 in complex with PFI-4 chemical probe | Descriptor: | NITRATE ION, Peregrin, ~{N}-(1,3-dimethyl-2-oxidanylidene-6-pyrrolidin-1-yl-benzimidazol-5-yl)-2-methoxy-benzamide | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Savitsky, P, Chaikuad, A, Fedorov, O, Nunez-Alonso, G, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Brennan, P.E, Knapp, S. | Deposit date: | 2015-12-20 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the bromodomain of human BRPF1 in complex with PFI-4 chemical probe To Be Published
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4Q0N
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![BU of 4q0n by Molmil](/molmil-images/mine/4q0n) | Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand | Descriptor: | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one, 1,2-ETHANEDIOL, Protein polybromo-1 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Monteiro, O, Fedorov, O, Chaikuad, A, Yue, W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-04-02 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand To be Published
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4NR6
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![BU of 4nr6 by Molmil](/molmil-images/mine/4nr6) | Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand | Descriptor: | 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Chaikuad, A, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand To be Published
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6Y2D
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![BU of 6y2d by Molmil](/molmil-images/mine/6y2d) | Crystal structure of the second KH domain of FUBP1 | Descriptor: | Far upstream element-binding protein 1, GLYCEROL, SULFATE ION | Authors: | Ni, X, Chaikuad, A, Joerger, A.C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-15 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1. Sci Rep, 10, 2020
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6Y2C
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![BU of 6y2c by Molmil](/molmil-images/mine/6y2c) | Crystal structure of the third KH domain of FUBP1 | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1, ZINC ION | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-15 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1. Sci Rep, 10, 2020
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6Y24
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![BU of 6y24 by Molmil](/molmil-images/mine/6y24) | Crystal structure of fourth KH domain of FUBP1 | Descriptor: | 1,2-ETHANEDIOL, Far upstream element-binding protein 1 | Authors: | Ni, X, Joerger, A.C, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-14 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1. Sci Rep, 10, 2020
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6YTI
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![BU of 6yti by Molmil](/molmil-images/mine/6yti) | CLK1 bound with ETH1610 (Cpd 17) | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YU1
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![BU of 6yu1 by Molmil](/molmil-images/mine/6yu1) | CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-25 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YWL
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![BU of 6ywl by Molmil](/molmil-images/mine/6ywl) | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | Authors: | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-29 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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6YTA
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![BU of 6yta by Molmil](/molmil-images/mine/6yta) | CLK1 bound with imidazopyridazine (Cpd 1) | Descriptor: | 1,2-ETHANEDIOL, 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YTG
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![BU of 6ytg by Molmil](/molmil-images/mine/6ytg) | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YTE
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![BU of 6yte by Molmil](/molmil-images/mine/6yte) | CLK1 bound with benzothiazole Tg003 (Cpd 2) | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YTW
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![BU of 6ytw by Molmil](/molmil-images/mine/6ytw) | CLK3 bound with benzothiazole Tg003 (Cpd 2) | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YTY
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![BU of 6yty by Molmil](/molmil-images/mine/6yty) | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-24 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6YWM
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![BU of 6ywm by Molmil](/molmil-images/mine/6ywm) | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-29 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
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6ZLN
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![BU of 6zln by Molmil](/molmil-images/mine/6zln) | CLK1 bound with GW807982X (Cpd 8) | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-30 | Release date: | 2020-08-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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6Z2V
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![BU of 6z2v by Molmil](/molmil-images/mine/6z2v) | CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3) | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | Authors: | Schroeder, M, Chaikuad, A, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-18 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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