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6OQI
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BU of 6oqi by Molmil
CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)
Descriptor: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2
Authors:Murray, J.M.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQO
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BU of 6oqo by Molmil
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
Descriptor: Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Authors:Murray, J.M, Boenig, G.D.L.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQL
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BU of 6oql by Molmil
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
Descriptor: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6
Authors:Murray, J.M.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.707 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
8DEG
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BU of 8deg by Molmil
Crystal structure of DLK in complex with inhibitor DN0011197
Descriptor: Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Authors:Srivastava, A, Lexa, K, de Vicente, J.
Deposit date:2022-06-20
Release date:2022-12-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis.
J.Med.Chem., 65, 2022
7O00
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BU of 7o00 by Molmil
Crystal structure of HLA-DR4 in complex with a HSP70 peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaperone protein DnaK, ...
Authors:Ge, C, Holmdahl, R.
Deposit date:2021-03-25
Release date:2022-05-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
7NZH
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BU of 7nzh by Molmil
Crystal structure of HLA-DR4 in complex with a citrullinated cilp peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, ...
Authors:Ge, C, Holmdahl, R.
Deposit date:2021-03-24
Release date:2022-05-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.831 Å)
Cite:Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
7NZF
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BU of 7nzf by Molmil
Crystal structure of HLA-DR4 in complex with a mutated human collagen type II peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ...
Authors:Ge, C, Dobritzsch, D, Holmdahl, R.
Deposit date:2021-03-24
Release date:2022-05-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
7NZE
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BU of 7nze by Molmil
Crystal structure of HLA-DR4 in complex with a human collagen type II peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Collagen alpha-1(II) chain, GLYCEROL, ...
Authors:Ge, C, Dobritzsch, D, Holmdahl, R.
Deposit date:2021-03-24
Release date:2022-06-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
7PMU
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BU of 7pmu by Molmil
Crystal structure of native Iripin-8
Descriptor: DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, Serpin-8, ...
Authors:Polderdijk, S, Kotal, J, Chmelar, J, Huntington, J.A.
Deposit date:2021-09-02
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Ixodes ricinus Salivary Serpin Iripin-8 Inhibits the Intrinsic Pathway of Coagulation and Complement.
Int J Mol Sci, 22, 2021
7QUW
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BU of 7quw by Molmil
CVB3-3Cpro in complex with inhibitor MG-78
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2022-01-19
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
7Q8B
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BU of 7q8b by Molmil
Leishmania major actin filament in ADP-Pi state
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION, ...
Authors:Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T.
Deposit date:2021-11-11
Release date:2022-05-18
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
7Q8C
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BU of 7q8c by Molmil
Leishmania major actin filament in ADP-state
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION
Authors:Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T.
Deposit date:2021-11-11
Release date:2022-05-18
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (2.72 Å)
Cite:Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
7Q8S
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BU of 7q8s by Molmil
Leishmania major ADP-actin filament decorated with Leishmania major cofilin
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADF/Cofilin, Actin, ...
Authors:Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T.
Deposit date:2021-11-11
Release date:2022-05-18
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
6CYC
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BU of 6cyc by Molmil
PDE2 in complex with compound 5
Descriptor: 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ...
Authors:Lu, J.
Deposit date:2018-04-05
Release date:2018-09-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
6CYB
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BU of 6cyb by Molmil
PDE2 in complex with compound 7
Descriptor: 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ...
Authors:Lu, J.
Deposit date:2018-04-05
Release date:2018-09-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
6CYD
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BU of 6cyd by Molmil
PDE2 in complex with compound 7
Descriptor: 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ...
Authors:Lu, J.
Deposit date:2018-04-05
Release date:2018-09-19
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
7RGK
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BU of 7rgk by Molmil
DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)
Descriptor: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase type 5, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-15
Release date:2022-05-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
7RGO
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BU of 7rgo by Molmil
DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Descriptor: 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ...
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-15
Release date:2022-05-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
7RGJ
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BU of 7rgj by Molmil
DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)
Descriptor: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, CALCIUM ION, ...
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-15
Release date:2022-05-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
7REB
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BU of 7reb by Molmil
E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)
Descriptor: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-12
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
7REG
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BU of 7reg by Molmil
DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Descriptor: 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, CALCIUM ION, Dihydrofolate reductase type 1, ...
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-07-12
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
6IAP
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BU of 6iap by Molmil
structure of human NKp46 in complex with antibody NKp46-1 and NKp46-4
Descriptor: Fab NKp46-1 heavy chain, Fab NKp46-1 light chain, Fab NKp46-4 heavy chain, ...
Authors:Roussel, A, Amigues, B.
Deposit date:2018-11-27
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Multifunctional Natural Killer Cell Engagers Targeting NKp46 Trigger Protective Tumor Immunity.
Cell, 177, 2019
8EPT
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BU of 8ept by Molmil
UBE3A isoform 2 AZUL domain
Descriptor: Ubiquitin-protein ligase E3A, ZINC ION
Authors:Bregnard, T.A, Bezsonova, I.
Deposit date:2022-10-06
Release date:2023-07-05
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A
To Be Published
7MQP
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BU of 7mqp by Molmil
E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Descriptor: 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase, SULFATE ION
Authors:Lombardo, M.N, Wright, D.L.
Deposit date:2021-05-06
Release date:2022-05-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
8ENP
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BU of 8enp by Molmil
UBE3A isoform 3 AZUL
Descriptor: Isoform III of Ubiquitin-protein ligase E3A, ZINC ION
Authors:Bregnard, T.A, Bezsonova, I.
Deposit date:2022-09-30
Release date:2023-10-18
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A
To Be Published

222415

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