2PND
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pnd by Molmil](/molmil-images/mine/2pnd) | Structure or murine CRIg | Descriptor: | V-set and immunoglobulin domain containing 4 | Authors: | Wiesmann, C. | Deposit date: | 2007-04-24 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A novel inhibitor of the alternative pathway of complement reverses inflammation and bone destruction in experimental arthritis. J.Exp.Med., 204, 2007
|
|
5DGZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dgz by Molmil](/molmil-images/mine/5dgz) | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors | Descriptor: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | Deposit date: | 2015-08-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
|
|
7TYQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tyq by Molmil](/molmil-images/mine/7tyq) | TEAD2 bound to Compound 1 | Descriptor: | Transcriptional enhancer factor TEF-4, ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate | Authors: | Noland, C.L, Fong, R. | Deposit date: | 2022-02-14 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
|
|
7TYU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tyu by Molmil](/molmil-images/mine/7tyu) | TEAD2 bound to Compound 2 | Descriptor: | (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Fong, R. | Deposit date: | 2022-02-14 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
|
|
7TYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7typ by Molmil](/molmil-images/mine/7typ) | TEAD2 bound to GNE-7883 | Descriptor: | (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Fong, R. | Deposit date: | 2022-02-14 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
|
|
7RP3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rp3 by Molmil](/molmil-images/mine/7rp3) | Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, ... | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2021-08-03 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
|
|
7RP2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rp2 by Molmil](/molmil-images/mine/7rp2) | Crystal structure of Kas G12C in complex with 2H11 CLAMP | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, GTPase KRas, ... | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2021-08-03 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
|
|
7RP4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rp4 by Molmil](/molmil-images/mine/7rp4) | Crystal structure of KRAS G12C in complex with GNE-1952 | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2021-08-03 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
|
|
2ICC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2icc by Molmil](/molmil-images/mine/2icc) | Extracellular Domain of CRIg | Descriptor: | V-set and immunoglobulin domain-containing protein 4 | Authors: | Wiesmann, C. | Deposit date: | 2006-09-12 | Release date: | 2006-11-07 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure of C3b in complex with CRIg gives insights into regulation of complement activation. Nature, 444, 2006
|
|
2ICE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ice by Molmil](/molmil-images/mine/2ice) | CRIg bound to C3c | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C3 alpha chain, ... | Authors: | Wiesmann, C. | Deposit date: | 2006-09-12 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of C3b in complex with CRIg gives insights into regulation of complement activation. Nature, 444, 2006
|
|
2ICF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2icf by Molmil](/molmil-images/mine/2icf) | CRIg bound to C3b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C3 alpha chain, ... | Authors: | Wiesmann, C. | Deposit date: | 2006-09-12 | Release date: | 2006-11-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4.1 Å) | Cite: | Structure of C3b in complex with CRIg gives insights into regulation of complement activation. Nature, 444, 2006
|
|
6CHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chn by Molmil](/molmil-images/mine/6chn) | Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | Descriptor: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
|
|
6CHO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cho by Molmil](/molmil-images/mine/6cho) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
|
|
6CKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ckw by Molmil](/molmil-images/mine/6ckw) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | Descriptor: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-03-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
|
|
6CHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chl by Molmil](/molmil-images/mine/6chl) | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
|
|
6CHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chq by Molmil](/molmil-images/mine/6chq) | Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
|
|
6CHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chm by Molmil](/molmil-images/mine/6chm) | |
6CHP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chp by Molmil](/molmil-images/mine/6chp) | |
4IVA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4iva by Molmil](/molmil-images/mine/4iva) | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
|
|
4IVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ivc by Molmil](/molmil-images/mine/4ivc) | JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
|
|
2M0X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2m0x by Molmil](/molmil-images/mine/2m0x) | |
5EF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ef9 by Molmil](/molmil-images/mine/5ef9) | Structure of Influenza B Lee PB2 cap-binding domain | Descriptor: | Polymerase basic protein 2 | Authors: | Ma, X, Shia, S. | Deposit date: | 2015-10-23 | Release date: | 2015-11-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Molecular Basis of mRNA Cap Recognition by Influenza B Polymerase PB2 Subunit. J.Biol.Chem., 291, 2016
|
|
5EFA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5efa by Molmil](/molmil-images/mine/5efa) | |
5EFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5efc by Molmil](/molmil-images/mine/5efc) | |
6U2H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u2h by Molmil](/molmil-images/mine/6u2h) | BRAF dimer bound to 14-3-3 | Descriptor: | 14-3-3 protein zeta/delta, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Serine/threonine-protein kinase B-raf | Authors: | Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J. | Deposit date: | 2019-08-19 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization. Nat.Struct.Mol.Biol., 27, 2020
|
|