6RAA
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![BU of 6raa by Molmil](/molmil-images/mine/6raa) | CLK1 Kinase domain with bound imidazopyridin inhibitor TP003 | Descriptor: | 1,2-ETHANEDIOL, 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide, Dual specificity protein kinase CLK1 | Authors: | Schroeder, M, Arrowsmith, C, Knapp, S, Bountra, C, Edwards, A, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-05 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | CLK1 Kinase domain with bound imidazopyridin inhibitor TP003 To Be Published
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6SFO
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![BU of 6sfo by Molmil](/molmil-images/mine/6sfo) | MAPK14 with bound inhibitor SR-318 | Descriptor: | 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | MAPK14 with bound inhibitor SR-318 To Be Published
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7PQS
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![BU of 7pqs by Molmil](/molmil-images/mine/7pqs) | SRPK1 in complex with MSC2711186 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CITRIC ACID, ... | Authors: | Schroeder, M, Leiendecker, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-09-20 | Release date: | 2021-12-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | SRPK1 in complex with MSC2711186 To Be Published
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7QGP
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![BU of 7qgp by Molmil](/molmil-images/mine/7qgp) | STK10 (LOK) bound to Macrocycle CKJB51 | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-12-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | STK10 bound to CKJB51 To Be Published
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8OOD
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![BU of 8ood by Molmil](/molmil-images/mine/8ood) | |
8OO5
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![BU of 8oo5 by Molmil](/molmil-images/mine/8oo5) | |
7OAM
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![BU of 7oam by Molmil](/molmil-images/mine/7oam) | Kinase domain of MERTK in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | Authors: | Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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6I5H
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![BU of 6i5h by Molmil](/molmil-images/mine/6i5h) | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, ... | Authors: | Schroeder, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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8OG5
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![BU of 8og5 by Molmil](/molmil-images/mine/8og5) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OG6
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![BU of 8og6 by Molmil](/molmil-images/mine/8og6) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, ACETATE ION, DDB1- and CUL4-associated factor 1 | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.245 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OG8
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![BU of 8og8 by Molmil](/molmil-images/mine/8og8) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 3 | Descriptor: | 1,2-ETHANEDIOL, 5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGC
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![BU of 8ogc by Molmil](/molmil-images/mine/8ogc) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OG7
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![BU of 8og7 by Molmil](/molmil-images/mine/8og7) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 2 | Descriptor: | (4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGA
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![BU of 8oga by Molmil](/molmil-images/mine/8oga) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OG9
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![BU of 8og9 by Molmil](/molmil-images/mine/8og9) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 4 | Descriptor: | 5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1 | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.945 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGB
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![BU of 8ogb by Molmil](/molmil-images/mine/8ogb) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, DIMETHYL SULFOXIDE, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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6Q8K
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![BU of 6q8k by Molmil](/molmil-images/mine/6q8k) | CLK1 with bound pyridoquinazoline | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | Authors: | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-14 | Release date: | 2019-02-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis. Eur J Med Chem, 166, 2019
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6ZWR
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![BU of 6zwr by Molmil](/molmil-images/mine/6zwr) | p38a bound with SR92 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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7BDQ
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![BU of 7bdq by Molmil](/molmil-images/mine/7bdq) | MAPK14 bound with SR300 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BDO
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![BU of 7bdo by Molmil](/molmil-images/mine/7bdo) | MAPK14 bound with SR302 | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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6ZWP
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![BU of 6zwp by Molmil](/molmil-images/mine/6zwp) | p38a bound with SR348 | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 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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6Y6V
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![BU of 6y6v by Molmil](/molmil-images/mine/6y6v) | p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 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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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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