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8R6I
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BU of 8r6i by Molmil
Crystal structure of Candida glabrata Bdf1 bromodomain 1 in the unbound state
Descriptor: Candida glabrata strain CBS138 chromosome C complete sequence
Authors:Petosa, C, Wei, K, McKenna, C.E, Govin, J.
Deposit date:2023-11-22
Release date:2024-10-30
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Humanized Candida and NanoBiT Assays Expedite Discovery of Bdf1 Bromodomain Inhibitors with Antifungal Potential against invasive Candida infection
Advanced Science, 2024
8R6K
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BU of 8r6k by Molmil
Crystal structure of Candida glabrata Bdf1 bromodomain 1 bound to a phenyltriazine ligand
Descriptor: 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine, Candida glabrata strain CBS138 chromosome C complete sequence, PHOSPHATE ION, ...
Authors:Petosa, C, Wei, K, McKenna, C.E, Govin, J.
Deposit date:2023-11-22
Release date:2024-10-30
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Humanized Candida and NanoBiT Assays Expedite Discovery of Bdf1 Bromodomain Inhibitors with Antifungal Potential against invasive Candida infection
Advanced Science, 2024
8R6N
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BU of 8r6n by Molmil
Crystal structure of Candida glabrata Bdf1 bromodomain 2 bound to a pyridoindole ligand
Descriptor: 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide, Candida glabrata strain CBS138 chromosome C complete sequence
Authors:Petosa, C, Wei, K, McKenna, C.E, Govin, J.
Deposit date:2023-11-22
Release date:2024-10-30
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Humanized Candida and NanoBiT Assays Expedite Discovery of Bdf1 Bromodomain Inhibitors with Antifungal Potential against invasive Candida infection
Advanced Science, 2024
8R6L
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BU of 8r6l by Molmil
Crystal structure of Candida glabrata Bdf1 bromodomain 2 in the unbound state
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Candida glabrata strain CBS138 chromosome C complete sequence, ...
Authors:Petosa, C, Wei, K, McKenna, C.E, Govin, J.
Deposit date:2023-11-22
Release date:2024-10-30
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Humanized Candida and NanoBiT Assays Expedite Discovery of Bdf1 Bromodomain Inhibitors with Antifungal Potential against invasive Candida infection
Advanced Science, 2024
8R6J
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BU of 8r6j by Molmil
Crystal structure of Candida glabrata Bdf1 bromodomain 1 bound to a pyrazole ligand
Descriptor: 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide, Candida glabrata strain CBS138 chromosome C complete sequence, SULFATE ION
Authors:Petosa, C, Wei, K, McKenna, C.E, Govin, J.
Deposit date:2023-11-22
Release date:2024-10-30
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Humanized Candida and NanoBiT Assays Expedite Discovery of Bdf1 Bromodomain Inhibitors with Antifungal Potential against invasive Candida infection
Advanced Science, 2024
6LP8
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BU of 6lp8 by Molmil
Crystal structure of human DHODH in complex with inhibitor 1243
Descriptor: 3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Chen, Q, Yu, Y.
Deposit date:2020-01-09
Release date:2020-09-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
6LP6
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BU of 6lp6 by Molmil
Crystal structure of human DHODH in complex with inhibitor 1214
Descriptor: 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Chen, Q, Yu, Y.
Deposit date:2020-01-09
Release date:2020-09-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.795 Å)
Cite:Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
6LP7
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BU of 6lp7 by Molmil
Crystal structure of human DHODH in complex with inhibitor 0944
Descriptor: 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Chen, Q, Yu, Y.
Deposit date:2020-01-09
Release date:2020-09-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
5KZI
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BU of 5kzi by Molmil
Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor.
Descriptor: Serine/threonine-protein kinase pim-1, ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
Authors:Mohr, C.
Deposit date:2016-07-25
Release date:2016-11-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
6JKJ
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BU of 6jkj by Molmil
Crystal structure of human SPSB2 in the apo-state
Descriptor: SPRY domain-containing SOCS box protein 2
Authors:Luo, Y, Kuang, Z.
Deposit date:2019-03-01
Release date:2019-07-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the SPRY domain of human SPSB2 in the apo state.
Acta Crystallogr.,Sect.F, 75, 2019
8I71
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BU of 8i71 by Molmil
Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM)
Descriptor: 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ...
Authors:Zhou, Z, Xu, Z.H.
Deposit date:2023-01-30
Release date:2023-03-22
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection.
J.Med.Chem., 66, 2023
3EWH
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BU of 3ewh by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor
Descriptor: 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2
Authors:Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H.
Deposit date:2008-10-15
Release date:2009-08-25
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
6JMN
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BU of 6jmn by Molmil
Crystal structure of Ostrinia furnacalis Chitinase h complexed with compound 2-8-s2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide, Chitinase
Authors:Jiang, X, Yang, Q.
Deposit date:2019-03-12
Release date:2020-05-06
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
3DA6
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BU of 3da6 by Molmil
Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
Descriptor: Mitogen-activated protein kinase 10, N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
Authors:Cee, V.J, Cheng, A.C, Romero, K, Bellon, S, Mohr, C, Whittington, D.A, Bready, J, Caenepeel, S, Coxon, A, Deak, H.L, Hodous, B.L, Kim, J.L, Lin, J, Nguyen, H, Olivieri, P.R, Patel, V.F, Wang, L, Hughes, P, Geuns-Meyer, S.
Deposit date:2008-05-28
Release date:2009-01-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase
Bioorg.Med.Chem.Lett., 19, 2009
6JK9
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BU of 6jk9 by Molmil
Crystal structure of Serratia marcescens Chitinase B complexed with compound 2-8-14
Descriptor: 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide, Chitinase
Authors:Jiang, X, Yang, Q.
Deposit date:2019-02-27
Release date:2020-02-19
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.312 Å)
Cite:A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
6JJR
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BU of 6jjr by Molmil
Crystal structure of human chitotriosidase-1 (hChit1) catalytic domain in complex with compound 2-8-14
Descriptor: 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide, Chitotriosidase-1
Authors:Jiang, X, Yang, Q.
Deposit date:2019-02-26
Release date:2020-02-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.834 Å)
Cite:A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
J.Med.Chem., 63, 2020
6JQH
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BU of 6jqh by Molmil
Crystal structure of MaDA
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, MaDA
Authors:Du, X.X, Lei, X.G.
Deposit date:2019-03-31
Release date:2020-04-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis.
Nat.Chem., 12, 2020
3EFW
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BU of 3efw by Molmil
Structure of AuroraA with pyridyl-pyrimidine urea inhibitor
Descriptor: 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6
Authors:Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D.
Deposit date:2008-09-10
Release date:2008-12-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
8KH8
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BU of 8kh8 by Molmil
Crystal structure of FGFR4(V550L) kinase domain with 8z
Descriptor: 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ...
Authors:Lin, Q.M, Chen, X.J, Chen, Y.H.
Deposit date:2023-08-21
Release date:2024-07-31
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
8KH6
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BU of 8kh6 by Molmil
Crystal structure of FGFR4 kinase domain with 8r
Descriptor: 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ...
Authors:Lin, Q.M, Chen, X.J, Chen, Y.H.
Deposit date:2023-08-21
Release date:2024-07-31
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
8KH9
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BU of 8kh9 by Molmil
Crystal structure of FGFR4(V550M) kinase domain with 8z
Descriptor: 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ...
Authors:Lin, Q.M, Chen, X.J, Chen, Y.H.
Deposit date:2023-08-21
Release date:2024-07-31
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
8KH7
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BU of 8kh7 by Molmil
Crystal structure of FGFR4 kinase domain with 8zc
Descriptor: 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ...
Authors:Lin, Q.M, Chen, X.J, Chen, Y.H.
Deposit date:2023-08-21
Release date:2024-07-31
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
6KXG
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BU of 6kxg by Molmil
Crystal structure of caspase-11-CARD
Descriptor: caspase-11-CARD
Authors:Liu, M.Z.Y, Jin, T.C.
Deposit date:2019-09-11
Release date:2020-09-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.805 Å)
Cite:Crystal structure of caspase-11 CARD provides insights into caspase-11 activation.
Cell Discov, 6, 2020
6KI0
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BU of 6ki0 by Molmil
Crystal Structure of Human ASC-CARD
Descriptor: Maltose/maltodextrin-binding periplasmic protein,Apoptosis-associated speck-like protein containing a CARD, SULFATE ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Xu, Z.H, Jin, T.C.
Deposit date:2019-07-16
Release date:2020-07-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Homotypic CARD-CARD interaction is critical for the activation of NLRP1 inflammasome.
Cell Death Dis, 12, 2021
7ZQS
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BU of 7zqs by Molmil
Cryo-EM Structure of Human Transferrin Receptor 1 bound to DNA Aptamer
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (30-MER), ...
Authors:Bansia, H, Wang, T, Gutierrez, D, des Georges, A.
Deposit date:2022-05-02
Release date:2022-08-17
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (2.54 Å)
Cite:Discovery of a Transferrin Receptor 1-Binding Aptamer and Its Application in Cancer Cell Depletion for Adoptive T-Cell Therapy Manufacturing.
J.Am.Chem.Soc., 144, 2022

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PDB entries from 2024-11-13

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