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8OG7
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BU of 8og7 by Molmil
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
8OG9
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BU of 8og9 by Molmil
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
8OGB
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BU of 8ogb by Molmil
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
8OGA
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BU of 8oga by Molmil
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
8OOD
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BU of 8ood by Molmil
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 15
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DDB1- and CUL4-associated factor 1, ...
Authors:Schroeder, M, Renatus, M.
Deposit date:2023-04-05
Release date:2023-05-24
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.497 Å)
Cite:Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings
Biorxiv, 2023
8OO5
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BU of 8oo5 by Molmil
Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 13
Descriptor: 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone, DDB1- and CUL4-associated factor 1
Authors:Schroeder, M, Renatus, M.
Deposit date:2023-04-04
Release date:2023-05-24
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings
Biorxiv, 2023
7OAM
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BU of 7oam by Molmil
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
6I5H
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BU of 6i5h by Molmil
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
6Q8K
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BU of 6q8k by Molmil
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
6YWL
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BU of 6ywl by Molmil
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
6YTI
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BU of 6yti by Molmil
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
6YU1
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BU of 6yu1 by Molmil
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
6YTA
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BU of 6yta by Molmil
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
6YTG
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BU of 6ytg by Molmil
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
6YTE
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BU of 6yte by Molmil
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
6YTW
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BU of 6ytw by Molmil
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
6YTY
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BU of 6yty by Molmil
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
6ZLN
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BU of 6zln by Molmil
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
6Z2V
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BU of 6z2v by Molmil
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
6YTD
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BU of 6ytd by Molmil
CLK1 V324A mutant 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 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
7AK3
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BU of 7ak3 by Molmil
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
1QAD
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BU of 1qad by Molmil
Crystal Structure of the C-Terminal SH2 Domain of the P85 alpha Regulatory Subunit of Phosphoinositide 3-Kinase: An SH2 domain mimicking its own substrate
Descriptor: PI3-KINASE P85 ALPHA SUBUNIT
Authors:Hoedemaeker, P.J, Siegal, G, Roe, M, Driscoll, P.C, Abrahams, J.P.A.
Deposit date:1999-02-26
Release date:1999-10-27
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the C-terminal SH2 domain of the p85alpha regulatory subunit of phosphoinositide 3-kinase: an SH2 domain mimicking its own substrate.
J.Mol.Biol., 292, 1999
6XRT
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BU of 6xrt by Molmil
Cryo-EM structure of SHIV-elicited RHA1.V2.01 in complex with HIV-1 Env BG505 DS-SOSIP.664
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ...
Authors:Gorman, J, Kwong, P.D.
Deposit date:2020-07-13
Release date:2020-10-07
Last modified:2021-01-20
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Recapitulation of HIV-1 Env-antibody coevolution in macaques leading to neutralization breadth.
Science, 371, 2021
5AN4
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BU of 5an4 by Molmil
Crystal structure of the human 8-oxoguanine glycosylase (OGG1) processed with the CrystalDirect automated mounting and cryo-cooling technology
Descriptor: N-GLYCOSYLASE/DNA LYASE, SULFATE ION
Authors:Zander, U, Ytre-Arne, M, Dalhus, B, Hoffmann, G, Cornaciu, I, Cipriani, F, Marquez, J.A.
Deposit date:2015-09-04
Release date:2016-04-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation.
Acta Crystallogr.,Sect.D, 72, 2016
5ANK
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BU of 5ank by Molmil
Crystal structure of CDK2 in complex with 2,4,6-trioxo-1-phenyl- hexahydropyrimidine-5-carboxamide processed with the CrystalDirect automated mounting and cryo-cooling technology
Descriptor: 2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE, CYCLIN-DEPENDENT KINASE 2
Authors:Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A.
Deposit date:2015-09-07
Release date:2016-04-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation.
Acta Crystallogr.,Sect.D, 72, 2016

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