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3OVO
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BU of 3ovo by Molmil
REFINED X-RAY CRYSTAL STRUCTURES OF THE REACTIVE SITE MODIFIED OVOMUCOID INHIBITOR THIRD DOMAINS FROM SILVER PHEASANT (OMSVP3(ASTERISK)) AND FROM JAPANESE QUAIL (OMJPQ3(ASTERISK))
Descriptor: OVOMUCOID THIRD DOMAIN CLEAVED RDI
Authors:Musil, D, Bode, W.
Deposit date:1991-05-13
Release date:1993-01-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Refined X-ray crystal structures of the reactive site modified ovomucoid inhibitor third domains from silver pheasant (OMSVP3*) and from Japanese quail (OMJPQ3*).
J.Mol.Biol., 220, 1991
4OVO
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BU of 4ovo by Molmil
REFINED X-RAY CRYSTAL STRUCTURES OF THE REACTIVE SITE MODIFIED OVOMUCOID INHIBITOR THIRD DOMAINS FROM SILVER PHEASANT (OMSVP3(ASTERISK)) AND FROM JAPANESE QUAIL (OMJPQ3(ASTERISK))
Descriptor: OVOMUCOID THIRD DOMAIN CLEAVED RDI
Authors:Musil, D, Bode, W.
Deposit date:1991-05-13
Release date:1993-01-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Refined X-ray crystal structures of the reactive site modified ovomucoid inhibitor third domains from silver pheasant (OMSVP3*) and from Japanese quail (OMJPQ3*).
J.Mol.Biol., 220, 1991
1HUC
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BU of 1huc by Molmil
THE REFINED 2.15 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF HUMAN LIVER CATHEPSIN B: THE STRUCTURAL BASIS FOR ITS SPECIFICITY
Descriptor: CATHEPSIN B
Authors:Musil, D, Bode, W.
Deposit date:1993-04-21
Release date:1995-01-26
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The refined 2.15 A X-ray crystal structure of human liver cathepsin B: the structural basis for its specificity.
EMBO J., 10, 1991
5FGK
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BU of 5fgk by Molmil
CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one
Descriptor: 1,2-ETHANEDIOL, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-20
Release date:2016-02-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
7AWE
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BU of 7awe by Molmil
HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
Descriptor: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ...
Authors:Musil, D, Klein, M.
Deposit date:2020-11-06
Release date:2021-06-09
Last modified:2021-08-11
Method:X-RAY DIFFRACTION (2.288 Å)
Cite:M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i) Delivering Efficacy in Multiple Myeloma Models.
Mol.Cancer Ther., 20, 2021
7OCV
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BU of 7ocv by Molmil
Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Descriptor: 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ...
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2021-04-28
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.432 Å)
Cite:Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
5BNJ
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BU of 5bnj by Molmil
CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one
Descriptor: 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Musil, D, Blagg, J, Wienke, D.
Deposit date:2015-05-26
Release date:2015-10-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease.
Nat.Chem.Biol., 11, 2015
6TXZ
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BU of 6txz by Molmil
FAB PART OF M6903 IN COMPLEX WITH HUMAN TIM3
Descriptor: Fab H, Fab L, Hepatitis A virus cellular receptor 2
Authors:Musil, D, Sood, V.
Deposit date:2020-01-15
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Identification and characterization of M6903, an antagonistic anti-TIM-3 monoclonal antibody.
Oncoimmunology, 9, 2020
8CK3
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BU of 8ck3 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol
Descriptor: (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ...
Authors:Musil, D, Lehmannn, M, Diehl, L.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.707 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
8CK8
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BU of 8ck8 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-Cyclohexyloxy-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol
Descriptor: (4~{S})-1-cyclohexyloxy-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1
Authors:Musil, D.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
8CK4
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BU of 8ck4 by Molmil
STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol
Descriptor: (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1
Authors:Musil, D.
Deposit date:2023-02-14
Release date:2023-07-19
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
7B12
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BU of 7b12 by Molmil
HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid
Descriptor: ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ...
Authors:Musil, D, Klein, M, Crosignani, S.
Deposit date:2020-11-23
Release date:2021-12-01
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i).
J.Med.Chem., 64, 2021
6HHR
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BU of 6hhr by Molmil
Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
Descriptor: 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehman, M, Eggenweiler, H.-M.
Deposit date:2018-08-29
Release date:2019-07-10
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J.Chem.Inf.Model., 59, 2019
7ZJQ
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BU of 7zjq by Molmil
Human TEAD3 in complex with 1-Cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
Descriptor: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid, Transcriptional enhancer factor TEF-5
Authors:Musil, D, Sousa, C.M.
Deposit date:2022-04-11
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.095 Å)
Cite:Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EY8
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BU of 6ey8 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ...
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYA
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BU of 6eya by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYB
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BU of 6eyb by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6F1N
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BU of 6f1n by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-11-22
Release date:2018-05-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6FCJ
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BU of 6fcj by Molmil
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Descriptor: 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-12-20
Release date:2019-01-30
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Arxiv, 2019
8BJT
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BU of 8bjt by Molmil
Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Descriptor: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ...
Authors:Musil, D, Liu-Bujalski, L.
Deposit date:2022-11-06
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.188 Å)
Cite:Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Acs Med.Chem.Lett., 14, 2023
8BJU
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BU of 8bju by Molmil
HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one
Descriptor: 2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one, Wee1-like protein kinase
Authors:Musil, D, Lan, R.
Deposit date:2022-11-06
Release date:2023-05-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Acs Med.Chem.Lett., 14, 2023
5HBH
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BU of 5hbh by Molmil
CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide
Descriptor: 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
6QXU
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BU of 6qxu by Molmil
Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one
Descriptor: 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ...
Authors:Musil, D, Lehmann, D, Buchstaller, H.-P.
Deposit date:2019-03-08
Release date:2019-08-14
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 62, 2019
5HBE
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BU of 5hbe by Molmil
CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one
Descriptor: 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016

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