7SI0
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![BU of 7si0 by Molmil](/molmil-images/mine/7si0) | IgE-Fc in complex with 813 | Descriptor: | 813 Variable fragment Heavy chain, 813 Variable fragment Light chain, IgE Fc, ... | Authors: | Pennington, L.F, Jardetzky, T.J, Kleinboelting, S. | Deposit date: | 2021-10-12 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex. Nat Commun, 12, 2021
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7SHZ
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![BU of 7shz by Molmil](/molmil-images/mine/7shz) | IgE-Fc in complex with HAE | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Pennington, L.F, Jardetzky, T.J, Kleinboelting, S. | Deposit date: | 2021-10-11 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Directed evolution of and structural insights into antibody-mediated disruption of a stable receptor-ligand complex. Nat Commun, 12, 2021
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7ZYN
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![BU of 7zyn by Molmil](/molmil-images/mine/7zyn) | Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYM
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![BU of 7zym by Molmil](/molmil-images/mine/7zym) | Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYP
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![BU of 7zyp by Molmil](/molmil-images/mine/7zyp) | Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7AH3
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![BU of 7ah3 by Molmil](/molmil-images/mine/7ah3) | Kinase domain of cSrc in complex with a pyrazolopyrimidine | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. | Deposit date: | 2020-09-24 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Insights into the binding of pyrazolopyrimidines to Src kinase To Be Published
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1YGC
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![BU of 1ygc by Molmil](/molmil-images/mine/1ygc) | Short Factor VIIa with a small molecule inhibitor | Descriptor: | (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE, CALCIUM ION, Coagulation factor VII, ... | Authors: | Olivero, A.G, Eigenbrot, C, Goldsmith, R, Robarge, K, Artis, D.R, Flygare, J, Rawson, T, Refino, C, Bunting, S, Kirchhofer, D. | Deposit date: | 2005-01-04 | Release date: | 2005-01-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A selective, slow binding inhibitor of factor VIIa binds to a nonstandard active site conformation and attenuates thrombus formation in vivo. J.Biol.Chem., 280, 2005
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5AHW
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![BU of 5ahw by Molmil](/molmil-images/mine/5ahw) | Crystal structure of universal stress protein MSMEG_3811 in complex with cAMP | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CHLORIDE ION, ... | Authors: | Adolph, R.S, Kleinboelting, S, Weyand, M, Steegborn, C. | Deposit date: | 2015-02-10 | Release date: | 2015-04-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A Universal Stress Protein (Usp) in Mycobacteria Binds Camp J.Biol.Chem., 290, 2015
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6UQR
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![BU of 6uqr by Molmil](/molmil-images/mine/6uqr) | Complex of IgE and Ligelizumab | Descriptor: | IgE, Ligelizumab, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tarchevskaya, S.S, Kleinboelting, S, Jardetzky, T.S. | Deposit date: | 2019-10-21 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6502912 Å) | Cite: | The mechanistic and functional profile of the therapeutic anti-IgE antibody ligelizumab differs from omalizumab. Nat Commun, 11, 2020
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8PQH
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![BU of 8pqh by Molmil](/molmil-images/mine/8pqh) | PDGFRA T674I mutant kinase domain in complex with avapritinib | Descriptor: | Avapritinib, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQI
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![BU of 8pqi by Molmil](/molmil-images/mine/8pqi) | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQ9
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![BU of 8pq9 by Molmil](/molmil-images/mine/8pq9) | c-KIT kinase domain in complex with avapritinib | Descriptor: | Avapritinib, Mast/stem cell growth factor receptor Kit, SULFATE ION | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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6DRH
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![BU of 6drh by Molmil](/molmil-images/mine/6drh) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein, ... | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
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6DRE
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![BU of 6dre by Molmil](/molmil-images/mine/6dre) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
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7SHT
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![BU of 7sht by Molmil](/molmil-images/mine/7sht) | |
7OVM
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![BU of 7ovm by Molmil](/molmil-images/mine/7ovm) | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
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7OVN
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![BU of 7ovn by Molmil](/molmil-images/mine/7ovn) | Protein kinase MKK7 in complex with tolyl-substituted indazole | Descriptor: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
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7OVJ
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![BU of 7ovj by Molmil](/molmil-images/mine/7ovj) | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
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7OVL
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![BU of 7ovl by Molmil](/molmil-images/mine/7ovl) | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | Descriptor: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
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6UEN
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![BU of 6uen by Molmil](/molmil-images/mine/6uen) | |
7ZYQ
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![BU of 7zyq by Molmil](/molmil-images/mine/7zyq) | Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, SODIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2022-05-25 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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5CWA
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![BU of 5cwa by Molmil](/molmil-images/mine/5cwa) | Structure of Anthranilate Synthase Component I (TrpE) from Mycobacterium tuberculosis with inhibitor bound | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Anthranilate synthase component 1, GLYCEROL, ... | Authors: | Johnston, J.M, Bashiri, G, Evans, G.L, Lott, J.S, Baker, E.N. | Deposit date: | 2015-07-28 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure and inhibition of subunit I of the anthranilate synthase complex of Mycobacterium tuberculosis and expression of the active complex. Acta Crystallogr.,Sect.D, 71, 2015
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1JPS
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![BU of 1jps by Molmil](/molmil-images/mine/1jps) | Crystal structure of tissue factor in complex with humanized Fab D3h44 | Descriptor: | immunoglobulin Fab D3H44, heavy chain, light chain, ... | Authors: | Faelber, K, Kirchhofer, D, Presta, L, Kelley, R.F, Muller, Y.A. | Deposit date: | 2001-08-03 | Release date: | 2002-02-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The 1.85 A resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: revisiting the solvation of antigen combining sites. J.Mol.Biol., 313, 2001
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1JPT
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![BU of 1jpt by Molmil](/molmil-images/mine/1jpt) | Crystal Structure of Fab D3H44 | Descriptor: | immunoglobulin Fab D3H44, heavy chain, immunoglobulin Fab D3h44, ... | Authors: | Faelber, K, Kirchhofer, D, Presta, L, Kelley, R.F, Muller, Y.A. | Deposit date: | 2001-08-03 | Release date: | 2002-02-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The 1.85 A resolution crystal structures of tissue factor in complex with humanized Fab D3h44 and of free humanized Fab D3h44: revisiting the solvation of antigen combining sites. J.Mol.Biol., 313, 2001
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3VPL
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![BU of 3vpl by Molmil](/molmil-images/mine/3vpl) | Crystal structure of a 2-fluoroxylotriosyl complex of the Vibrio sp. AX-4 Beta-1,3-xylanase | Descriptor: | 3,4-dinitrophenol, Beta-1,3-xylanase XYL4, beta-D-xylopyranose-(1-3)-beta-D-xylopyranose-(1-3)-2-deoxy-2-fluoro-beta-D-xylopyranose, ... | Authors: | Watanabe, N, Sakaguchi, K. | Deposit date: | 2012-03-05 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The crystal structure of a 2-fluoroxylotriosyl complex of the Vibrio sp. AX-4 beta-1,3-xylanase at 1.2 A resolution To be Published
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