6Y2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y2j by Molmil](/molmil-images/mine/6y2j) | Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide, SODIUM ION, ... | Authors: | Chung, C. | Deposit date: | 2020-02-16 | Release date: | 2020-04-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.886 Å) | Cite: | Exploring the SAR of the beta-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite. Acs Infect Dis., 6, 2020
|
|
6QX1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qx1 by Molmil](/molmil-images/mine/6qx1) | 2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA. | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6QX2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qx2 by Molmil](/molmil-images/mine/6qx2) | 3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
|
|
6RQX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rqx by Molmil](/molmil-images/mine/6rqx) | |
6RYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ryf by Molmil](/molmil-images/mine/6ryf) | High-resolution crystal structure of ERAP1 in complex with 15mer phosphinic peptide | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Giastas, P, Stratikos, E. | Deposit date: | 2019-06-10 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Mechanism for antigenic peptide selection by endoplasmic reticulum aminopeptidase 1. Proc.Natl.Acad.Sci.USA, 2019
|
|
6HM6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hm6 by Molmil](/molmil-images/mine/6hm6) | |
6HM7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hm7 by Molmil](/molmil-images/mine/6hm7) | |
7Q6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6h by Molmil](/molmil-images/mine/7q6h) | |
2O0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2o0u by Molmil](/molmil-images/mine/2o0u) | Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide | Descriptor: | Mitogen-activated protein kinase 10, N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE | Authors: | Rowland, P, Somers, D. | Deposit date: | 2006-11-28 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2O2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2o2u by Molmil](/molmil-images/mine/2o2u) | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | Descriptor: | Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | Authors: | Somers, D, Rowland, P. | Deposit date: | 2006-11-30 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg.Med.Chem.Lett., 17, 2007
|
|
5FV2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fv2 by Molmil](/molmil-images/mine/5fv2) | Crystal structure of hVEGF in complex with VH domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR, VH DOMAIN ANTIBODY | Authors: | Chung, C, Batuwangala, T. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
|
|
5FV1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fv1 by Molmil](/molmil-images/mine/5fv1) | Crystal structure of hVEGF in complex with VK domain antibody | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR A, VK DOMAIN ANTIBODY | Authors: | Chung, C, Walker, A. | Deposit date: | 2016-02-02 | Release date: | 2016-02-17 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel Interaction Mechanism of a Domain Antibody Based Inhibitor of Human Vascular Endothelial Growth Factor with Greater Potency Than Ranibizumab and Bevacizumab and Improved Capacity Over Aflibercept. J.Biol.Chem., 291, 2016
|
|
1OVB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ovb by Molmil](/molmil-images/mine/1ovb) | THE MECHANISM OF IRON UPTAKE BY TRANSFERRINS: THE STRUCTURE OF AN 18KD NII-DOMAIN FRAGMENT AT 2.3 ANGSTROMS RESOLUTION | Descriptor: | CARBONATE ION, FE (III) ION, OVOTRANSFERRIN | Authors: | Kuser, P, Lindley, P, Sarra, R. | Deposit date: | 1992-10-05 | Release date: | 1994-01-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The mechanism of iron uptake by transferrins: the structure of an 18 kDa NII-domain fragment from duck ovotransferrin at 2.3 A resolution. Acta Crystallogr.,Sect.D, 49, 1993
|
|
7NPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npl by Molmil](/molmil-images/mine/7npl) | ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
7NPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npk by Molmil](/molmil-images/mine/7npk) | ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
6T6R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t6r by Molmil](/molmil-images/mine/6t6r) | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | Authors: | Rowland, P. | Deposit date: | 2019-10-18 | Release date: | 2020-03-18 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation. J.Med.Chem., 63, 2020
|
|
7Q7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7k by Molmil](/molmil-images/mine/7q7k) | JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
|
|
7Q7L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7l by Molmil](/molmil-images/mine/7q7l) | |
7Q7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7i by Molmil](/molmil-images/mine/7q7i) | |
7Q7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q7w by Molmil](/molmil-images/mine/7q7w) | |
7NSL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nsl by Molmil](/molmil-images/mine/7nsl) | |
4YJS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yjs by Molmil](/molmil-images/mine/4yjs) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
|
|
9EM1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9em1 by Molmil](/molmil-images/mine/9em1) | Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone and phosphate | Descriptor: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, Chronophin, GLYCEROL, ... | Authors: | Brenner, M, Gohla, A, Schindelin, H. | Deposit date: | 2024-03-07 | Release date: | 2024-06-12 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase. Elife, 13, 2024
|
|
6HSO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hso by Molmil](/molmil-images/mine/6hso) | Crystal structure of the ternary complex of GephE-ADP-Glycine receptor derived peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), ACETATE ION, ... | Authors: | Kasaragod, V.B, Schindelin, H. | Deposit date: | 2018-10-01 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins. Neuron, 101, 2019
|
|
6HSN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hsn by Molmil](/molmil-images/mine/6hsn) | Crystal structure of the ternary complex of GephE-ADP-GABA(A) receptor derived peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione), ACETATE ION, ... | Authors: | Kasaragod, V.B, Schindelin, H. | Deposit date: | 2018-10-01 | Release date: | 2019-01-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins. Neuron, 101, 2019
|
|