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6GL8
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BU of 6gl8 by Molmil
Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746
Descriptor: Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Authors:Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O.
Deposit date:2018-05-23
Release date:2018-11-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
6YBK
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BU of 6ybk by Molmil
Structure of MBP-Mcl-1 in complex with compound 4d
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBL
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BU of 6ybl by Molmil
Structure of MBP-Mcl-1 in complex with compound 9m
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBJ
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BU of 6ybj by Molmil
Structure of MBP-Mcl-1 in complex with compound 3e
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBG
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BU of 6ybg by Molmil
Structure of Mcl-1 in complex with compound 2g
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6S8W
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BU of 6s8w by Molmil
Aromatic aminotransferase AroH (Aro8) form Aspergillus fumigatus in complex with PLP (internal aldimine)
Descriptor: Aromatic aminotransferase Aro8, putative, FORMIC ACID, ...
Authors:Giardina, G, Mirco, D, Spizzichino, S, Zelante, T, Cutruzzola, F, Romani, L, Cellini, B.
Deposit date:2019-07-10
Release date:2020-08-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of Aspergillus fumigatus AroH, an aromatic amino acid aminotransferase
Proteins, 2021
4WZV
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BU of 4wzv by Molmil
Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain
Descriptor: (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide, 1,2-ETHANEDIOL, AZIDE ION, ...
Authors:Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Dive, V, Rossello, A.
Deposit date:2014-11-20
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
J.Med.Chem., 58, 2015
4XCT
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BU of 4xct by Molmil
Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain.
Descriptor: (2S,3S)-butane-2,3-diol, (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide, 1,2-ETHANEDIOL, ...
Authors:Stura, E.A, Tepshi, L, Nuti, E, Dive, V, Cassar-Lajeunesse, E, Vera, L, Rossello, A.
Deposit date:2014-12-18
Release date:2015-04-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
J.Med.Chem., 58, 2015
5LOF
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BU of 5lof by Molmil
Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O.
Deposit date:2016-08-09
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
7AJA
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BU of 7aja by Molmil
Structure of DYRK1A in complex with compound 28
Descriptor: 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJW
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BU of 7ajw by Molmil
Structure of DYRK1A in complex with compound 46
Descriptor: 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-29
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKE
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BU of 7ake by Molmil
Structure of DYRK1A in complex with compound 58
Descriptor: 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-30
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ4
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BU of 7aj4 by Molmil
Structure of DYRK1A in complex with compound 5
Descriptor: 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKH
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BU of 7akh by Molmil
Structure of DYRK2 in complex with compound 58
Descriptor: 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-10-01
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKB
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BU of 7akb by Molmil
Structure of DYRK1A in complex with compound 56
Descriptor: 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-30
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJY
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BU of 7ajy by Molmil
Structure of DYRK1A in complex with compound 51
Descriptor: 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-29
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKL
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BU of 7akl by Molmil
Structure of DYRK1A in complex with compound 50
Descriptor: 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-10-01
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ2
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BU of 7aj2 by Molmil
Structure of DYRK1A in complex with compound 3
Descriptor: 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ8
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BU of 7aj8 by Molmil
Structure of DYRK1A in complex with compound 25
Descriptor: 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKF
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BU of 7akf by Molmil
Structure of DYRK2 in complex with compound 50
Descriptor: 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-30
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ7
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BU of 7aj7 by Molmil
Structure of DYRK1A in complex with compound 16
Descriptor: 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJS
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BU of 7ajs by Molmil
Structure of DYRK1A in complex with compound 33
Descriptor: 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-29
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ5
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BU of 7aj5 by Molmil
Structure of DYRK1A in complex with compound 10
Descriptor: 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-28
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJM
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BU of 7ajm by Molmil
Structure of DYRK1A in complex with compound 32
Descriptor: DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-29
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKA
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BU of 7aka by Molmil
Structure of DYRK1A in complex with compound 54
Descriptor: 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2020-09-30
Release date:2021-05-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021

 

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