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4AEL
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BU of 4ael by Molmil
PDE10A in complex with the inhibitor AZ5
Descriptor: 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ...
Authors:Bauer, U, Giordanetto, F, Bauer, M, OMahony, G, Johansson, K.E, Knecht, W, Hartleib-Geschwindner, J, Toppner Carlsson, E, Enroth, C, Sjogren, T.
Deposit date:2012-01-11
Release date:2012-01-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
7NM2
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BU of 7nm2 by Molmil
Solution structure of MLKL executioner domain in complex with a fragment
Descriptor: 2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid, Mixed lineage kinase domain-like protein
Authors:Ruebbelke, M, Bauer, M, Hamilton, J, Binder, F, Nar, H, Zeeb, M.
Deposit date:2021-02-23
Release date:2021-09-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain.
J.Med.Chem., 64, 2021
7NM5
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BU of 7nm5 by Molmil
Solution structure of MLKL executioner domain in complex with a fragment
Descriptor: 2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid, Mixed lineage kinase domain-like protein
Authors:Ruebbelke, M, Bauer, M, Hamilton, J, Binder, F, Nar, H, Zeeb, M.
Deposit date:2021-02-23
Release date:2021-09-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain.
J.Med.Chem., 64, 2021
7NM4
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BU of 7nm4 by Molmil
Solution structure of MLKL executioner domain in complex with a fragment
Descriptor: (~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol, Mixed lineage kinase domain-like protein
Authors:Ruebbelke, M, Bauer, M, Hamilton, J, Binder, F, Nar, H, Zeeb, M.
Deposit date:2021-02-23
Release date:2021-09-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain.
J.Med.Chem., 64, 2021
6ZLE
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BU of 6zle by Molmil
Solution structure of unliganded MLKL executioner domain
Descriptor: Mixed lineage kinase domain-like protein
Authors:Ruebbelke, M, Bauer, M, Nar, H, Zeeb, M.
Deposit date:2020-06-30
Release date:2020-12-16
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis.
Proc.Natl.Acad.Sci.USA, 117, 2020
6ZPR
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BU of 6zpr by Molmil
Solution structure of MLKL executioner domain in complex with a covalent inhibitor
Descriptor: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione, Mixed lineage kinase domain-like protein,Mixed lineage kinase domain-like protein
Authors:Ruebbelke, M, Bauer, M, Hamilton, J, Binder, F, Nar, H, Zeeb, M.
Deposit date:2020-07-09
Release date:2020-12-16
Last modified:2021-01-06
Method:SOLUTION NMR
Cite:Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis.
Proc.Natl.Acad.Sci.USA, 117, 2020
6ZVO
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BU of 6zvo by Molmil
Crystal structure of unliganded MLKL executioner domain
Descriptor: BROMIDE ION, CHLORIDE ION, Mixed lineage kinase domain-like protein
Authors:Fiegen, D, Bauer, M, Nar, H.
Deposit date:2020-07-27
Release date:2020-12-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.371 Å)
Cite:Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis.
Proc.Natl.Acad.Sci.USA, 117, 2020
6ZZ1
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BU of 6zz1 by Molmil
Crystal structure of MLKL executioner domain in complex with a covalent inhibitor
Descriptor: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione, Mixed lineage kinase domain-like protein
Authors:Fiegen, D, Bauer, M, Nar, H.
Deposit date:2020-08-03
Release date:2020-12-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis.
Proc.Natl.Acad.Sci.USA, 117, 2020
2YKL
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BU of 2ykl by Molmil
Structure of human anti-nicotine Fab fragment in complex with nicotine-11-yl-methyl-(4-ethylamino-4-oxo)-butanoate
Descriptor: FAB FRAGMENT, HEAVY CHAIN, LIGHT CHAIN, ...
Authors:Tars, K, Kotelovica, S, Lipowsky, G, Bauer, M, Beerli, R, Bachmann, M, Maurer, P.
Deposit date:2011-05-27
Release date:2011-11-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Different Binding Modes of Free and Carrier-Protein-Coupled Nicotine in a Human Monoclonal Antibody.
J.Mol.Biol., 415, 2012
2YK1
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BU of 2yk1 by Molmil
Structure of human anti-nicotine Fab fragment in complex with nicotine
Descriptor: (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, FAB FRAGMENT, HEAVY CHAIN, ...
Authors:Tars, K, Kotelovica, S, Lipowsky, G, Bauer, M, Beerli, R, Bachmann, M, Maurer, P.
Deposit date:2011-05-25
Release date:2011-11-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Different Binding Modes of Free and Carrier-Protein-Coupled Nicotine in a Human Monoclonal Antibody.
J.Mol.Biol., 415, 2012
2MBK
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BU of 2mbk by Molmil
The Clip-segment of the von Willebrand domain 1 of the BMP modulator protein Crossveinless 2 is preformed
Descriptor: Crossveinless 2
Authors:Mueller, T.D, Fiebig, J.E, Weidauer, S.E, Qiu, L, Bauer, M, Schmieder, P, Beerbaum, M, Zhang, J, Oschkinat, H, Sebald, W.
Deposit date:2013-08-02
Release date:2013-10-16
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The Clip-Segment of the von Willebrand Domain 1 of the BMP Modulator Protein Crossveinless 2 Is Preformed.
Molecules, 18, 2013
1PFX
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BU of 1pfx by Molmil
PORCINE FACTOR IXA
Descriptor: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, FACTOR IXA
Authors:Brandstetter, H, Bauer, M, Huber, R, Lollar, P, Bode, W.
Deposit date:1995-07-19
Release date:1996-08-17
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:X-ray structure of clotting factor IXa: active site and module structure related to Xase activity and hemophilia B.
Proc.Natl.Acad.Sci.USA, 92, 1995
1SMP
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BU of 1smp by Molmil
CRYSTAL STRUCTURE OF A COMPLEX BETWEEN SERRATIA MARCESCENS METALLO-PROTEASE AND AN INHIBITOR FROM ERWINIA CHRYSANTHEMI
Descriptor: CALCIUM ION, ERWINIA CHRYSANTHEMI INHIBITOR, SERRATIA METALLO PROTEINASE, ...
Authors:Baumann, U, Bauer, M, Letoffe, S, Delepelaire, P, Wandersman, C.
Deposit date:1995-01-13
Release date:1996-04-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of a complex between Serratia marcescens metallo-protease and an inhibitor from Erwinia chrysanthemi.
J.Mol.Biol., 248, 1995
1DB2
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BU of 1db2 by Molmil
CRYSTAL STRUCTURE OF NATIVE PLASMINOGEN ACTIVATOR INHIBITOR-1
Descriptor: PLASMINOGEN ACTIVATOR INHIBITOR-1
Authors:Nar, H, Bauer, M, Stassen, J.M, Lang, D, Gils, A, Declerck, P.
Deposit date:1999-11-02
Release date:1999-11-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Plasminogen activator inhibitor 1. Structure of the native serpin, comparison to its other conformers and implications for serpin inactivation.
J.Mol.Biol., 297, 2000
7PCD
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BU of 7pcd by Molmil
HER2 IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor: 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one, Receptor tyrosine-protein kinase erbB-2
Authors:Bader, G.
Deposit date:2021-08-03
Release date:2022-07-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery of potent and selective HER2 inhibitors with efficacy against HER2 exon 20 insertion-driven tumors, which preserve wild-type EGFR signaling.
Nat Cancer, 3, 2022
7NBW
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BU of 7nbw by Molmil
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with a pyridin agonist
Descriptor: Transcriptional regulator MvfR, ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
Authors:Schmelz, S, Blankenfeldt, W.
Deposit date:2021-01-28
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Divergent synthesis and biological evaluation of 2-(trifluoromethyl)pyridines as virulence-attenuating inverse agonists targeting PqsR.
Eur.J.Med.Chem., 226, 2021
5G4O
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BU of 5g4o by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a trifluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: CELLULAR TUMOR ANTIGEN P53, N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine, ZINC ION
Authors:Joerger, A.C, Bauer, M, Baud, M.G.J, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5G4N
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BU of 5g4n by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a difluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, GLYCEROL, ...
Authors:Joerger, A.C, Bauer, M, Jones, R.N, Spencer, J.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
5G4M
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BU of 5g4m by Molmil
Crystal structure of the p53 cancer mutant Y220C in complex with a monofluorinated derivative of the small molecule stabilizer Phikan083
Descriptor: 1,2-ETHANEDIOL, 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, ...
Authors:Joerger, A.C, Bauer, M.
Deposit date:2016-05-13
Release date:2016-06-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
1A5I
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BU of 1a5i by Molmil
CATALYTIC DOMAIN OF VAMPIRE BAT (DESMODUS ROTUNDUS) SALIVA PLASMINOGEN ACTIVATOR IN COMPLEX WITH EGR-CMK (GLU-GLY-ARG CHLOROMETHYL KETONE)
Descriptor: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, PLASMINOGEN ACTIVATOR
Authors:Renatus, M, Stubbs, M.T, Bode, W.
Deposit date:1998-02-17
Release date:1999-03-23
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Catalytic domain structure of vampire bat plasminogen activator: a molecular paradigm for proteolysis without activation cleavage.
Biochemistry, 36, 1997
1A5H
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BU of 1a5h by Molmil
CATALYTIC DOMAIN OF HUMAN TWO-CHAIN TISSUE PLASMINOGEN ACTIVATOR COMPLEX OF A BIS-BENZAMIDINE
Descriptor: 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, TISSUE PLASMINOGEN ACTIVATOR
Authors:Renatus, M, Bode, W, Stubbs, M.T.
Deposit date:1998-02-17
Release date:1999-04-20
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural mapping of the active site specificity determinants of human tissue-type plasminogen activator. Implications for the design of low molecular weight substrates and inhibitors.
J.Biol.Chem., 272, 1997
1BDA
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BU of 1bda by Molmil
CATALYTIC DOMAIN OF HUMAN SINGLE CHAIN TISSUE PLASMINOGEN ACTIVATOR IN COMPLEX WITH DANSYL-EGR-CMK (DANSYL-GLU-GLY-ARG CHLOROMETHYL KETONE)
Descriptor: N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl) butyl]glycinamide, SINGLE CHAIN TISSUE TYPE PLASMINOGEN ACTIVATOR
Authors:Bode, W, Renatus, M, Engh, R.A.
Deposit date:1998-05-07
Release date:1999-05-11
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Lysine 156 promotes the anomalous proenzyme activity of tPA: X-ray crystal structure of single-chain human tPA.
EMBO J., 16, 1997
6Z86
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BU of 6z86 by Molmil
human GTP cyclohydrolase I in complex with 7-deaza-GTP
Descriptor: 7-deaza-GTP, GTP cyclohydrolase 1, ZINC ION
Authors:Ebenhoch, R, Nar, H.
Deposit date:2020-06-02
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.206 Å)
Cite:A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
6Z88
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BU of 6z88 by Molmil
human GTP cyclohydrolase I in complex with allosteric inhibitor
Descriptor: 5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione, GTP cyclohydrolase 1, ZINC ION
Authors:Ebenhoch, R, Nar, H.
Deposit date:2020-06-02
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.687 Å)
Cite:A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
6Z89
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BU of 6z89 by Molmil
human GTP cyclohydrolase I in complex with allosteric inhibitor
Descriptor: 5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione, GTP cyclohydrolase 1, ZINC ION
Authors:Ebenhoch, R, Nar, H.
Deposit date:2020-06-02
Release date:2020-12-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.366 Å)
Cite:A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020

 

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