7GRS
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![BU of 7grs by Molmil](/molmil-images/mine/7grs) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-15 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS1
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![BU of 7gs1 by Molmil](/molmil-images/mine/7gs1) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-24 | Descriptor: | 2-cyano-~{N}-cyclohexyl-ethanamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GS0
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![BU of 7gs0 by Molmil](/molmil-images/mine/7gs0) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-23 | Descriptor: | (pyridin-2-yl)(quinolin-2-yl)methanone, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRF
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![BU of 7grf by Molmil](/molmil-images/mine/7grf) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-2 | Descriptor: | 3C-like proteinase nsp5, 5-bromopyridin-3-amine, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRJ
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![BU of 7grj by Molmil](/molmil-images/mine/7grj) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-6 | Descriptor: | (5-chloro-1-benzothiophen-3-yl)methanol, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRW
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![BU of 7grw by Molmil](/molmil-images/mine/7grw) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-19 | Descriptor: | (2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRX
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![BU of 7grx by Molmil](/molmil-images/mine/7grx) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-20 | Descriptor: | 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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7GRU
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![BU of 7gru by Molmil](/molmil-images/mine/7gru) | Crystal structure of SARS-CoV-2 main protease in complex with cpd-17 | Descriptor: | 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | Deposit date: | 2023-11-14 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket. Acta Crystallogr D Struct Biol, 80, 2024
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4MY6
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![BU of 4my6 by Molmil](/molmil-images/mine/4my6) | EnaH-EVH1 in complex with peptidomimetic low-molecular weight inhibitor Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-OH | Descriptor: | (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid, BROMIDE ION, Protein enabled homolog | Authors: | Barone, M, Roske, Y, Kuehne, R. | Deposit date: | 2013-09-27 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A modular toolkit to inhibit proline-rich motif-mediated protein-protein interactions. Proc.Natl.Acad.Sci.USA, 112, 2015
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6T5E
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![BU of 6t5e by Molmil](/molmil-images/mine/6t5e) | Hydroxylamine Oxidoreductase from Brocadia fulgida | Descriptor: | HEME C, Hydroxylamine oxidoreductase-like protein, SULFATE ION | Authors: | Akram, M, Dietl, A, Mueller, M, Barends, T. | Deposit date: | 2019-10-16 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Purification of the key enzyme complexes of the anammox pathway from DEMON sludge. Biopolymers, 112, 2021
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5QU8
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![BU of 5qu8 by Molmil](/molmil-images/mine/5qu8) | |
5QU3
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![BU of 5qu3 by Molmil](/molmil-images/mine/5qu3) | |
5QUA
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![BU of 5qua by Molmil](/molmil-images/mine/5qua) | Crystal Structure of swapped human Nck SH3.1 domain, 1.5A, C2221 | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU1
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![BU of 5qu1 by Molmil](/molmil-images/mine/5qu1) | Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A | Descriptor: | Cytoplasmic protein NCK1, SULFATE ION | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU5
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![BU of 5qu5 by Molmil](/molmil-images/mine/5qu5) | Domain Swap in the first SH3 domain of human Nck1 | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU2
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![BU of 5qu2 by Molmil](/molmil-images/mine/5qu2) | Crystal Structure of human Nck SH3.1 in complex with peptide PPPVPNPDY | Descriptor: | ACE-PRO-PRO-PRO-VAL-PRO-ASN-PRO-ASP-TYR-NH2, Cytoplasmic protein NCK1, SULFATE ION | Authors: | Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU7
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![BU of 5qu7 by Molmil](/molmil-images/mine/5qu7) | |
5QU4
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![BU of 5qu4 by Molmil](/molmil-images/mine/5qu4) | |
5QU6
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![BU of 5qu6 by Molmil](/molmil-images/mine/5qu6) | Crystal Structure of swapped human Nck SH3.1 domain, 1.8A, triclinic | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.816 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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6RCJ
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![BU of 6rcj by Molmil](/molmil-images/mine/6rcj) | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-15]-OMe | Descriptor: | GLYCEROL, NITRATE ION, Protein enabled homolog, ... | Authors: | Barone, M, Roske, Y. | Deposit date: | 2019-04-11 | Release date: | 2020-05-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells. Proc.Natl.Acad.Sci.USA, 117, 2020
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6RD2
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![BU of 6rd2 by Molmil](/molmil-images/mine/6rd2) | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-TEDEL-NH2 | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, GLYCEROL, NITRATE ION, ... | Authors: | Barone, M, Roske, Y. | Deposit date: | 2019-04-12 | Release date: | 2020-05-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells. Proc.Natl.Acad.Sci.USA, 117, 2020
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6RCF
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![BU of 6rcf by Molmil](/molmil-images/mine/6rcf) | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-15]-OH | Descriptor: | 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid, NITRATE ION, Protein enabled homolog | Authors: | Barone, M, Roske, Y. | Deposit date: | 2019-04-11 | Release date: | 2020-05-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells. Proc.Natl.Acad.Sci.USA, 117, 2020
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2V3W
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![BU of 2v3w by Molmil](/molmil-images/mine/2v3w) | Crystal structure of the benzoylformate decarboxylase variant L461A from Pseudomonas putida | Descriptor: | BENZOYLFORMATE DECARBOXYLASE, MAGNESIUM ION, SULFATE ION, ... | Authors: | Gocke, D, Walter, L, Gauchenova, K, Kolter, G, Knoll, M, Berthold, C.L, Schneider, G, Pleiss, J, Mueller, M, Pohl, M. | Deposit date: | 2007-06-25 | Release date: | 2008-01-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Protein Design of Thdp-Dependent Enzymes-Engineering Stereoselectivity. Chembiochem, 9, 2008
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6T3T
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![BU of 6t3t by Molmil](/molmil-images/mine/6t3t) | Structure of the 4-hydroxy-tetrahydrodipicolinate synthase from the thermoacidophilic methanotroph Methylacidiphilum fumariolicum SolV | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, SULFATE ION | Authors: | Schmitz, R, Dietl, A, Mueller, M, Berben, T, Op den Camp, H, Barends, T. | Deposit date: | 2019-10-11 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the 4-hydroxy-tetrahydrodipicolinate synthase from the thermoacidophilic methanotroph Methylacidiphilum fumariolicum SolV and the phylogeny of the aminotransferase pathway. Acta Crystallogr.,Sect.F, 76, 2020
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8PJB
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![BU of 8pjb by Molmil](/molmil-images/mine/8pjb) | |