6CYB
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![BU of 6cyb by Molmil](/molmil-images/mine/6cyb) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6CYD
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![BU of 6cyd by Molmil](/molmil-images/mine/6cyd) | PDE2 in complex with compound 7 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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6NL9
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![BU of 6nl9 by Molmil](/molmil-images/mine/6nl9) | Crystal structure of de novo designed metal-controlled dimer of mutant B1 immunoglobulin-binding domain of Streptococcal Protein G (L12H, T16L, V29H, Y33H, N37L)-apo | Descriptor: | Immunoglobulin G-binding protein G, MAGNESIUM ION, SODIUM ION | Authors: | Maniaci, B, Stec, B, Huxford, T. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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6NLA
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![BU of 6nla by Molmil](/molmil-images/mine/6nla) | Crystal structure of de novo designed metal-controlled dimer of B1 immunoglobulin-binding domain of Streptococcal Protein G (L12H, E15V, T16L, T18I, V29H, Y33H, N37L)-zinc | Descriptor: | CHLORIDE ION, GLYCEROL, Immunoglobulin G-binding protein G, ... | Authors: | Maniaci, B, Stec, B, Huxford, T. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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6NL7
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![BU of 6nl7 by Molmil](/molmil-images/mine/6nl7) | Crystal structure of B1 immunoglobulin-binding domain of Streptococcal Protein G (T16F, T18A, V21H, T25H, K28Y, V29I, K31R, Q32A, Y33L, N35K, D36A, N37Q) | Descriptor: | ACETATE ION, CHLORIDE ION, DIPHOSPHATE, ... | Authors: | Maniaci, B, Stec, B, Huxford, T. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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6NLB
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![BU of 6nlb by Molmil](/molmil-images/mine/6nlb) | Crystal structure of de novo designed metal-controlled dimer of mutant B1 immunoglobulin-binding domain of Streptococcal Protein G (L12H, E15V, T16L, T18I, V29H, Y33H, N37L)-apo | Descriptor: | Immunoglobulin G-binding protein G, MAGNESIUM ION | Authors: | Maniaci, B, Stec, B, Huxford, T. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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6NL6
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![BU of 6nl6 by Molmil](/molmil-images/mine/6nl6) | Crystal structure of mutant B1 immunoglobulin-binding domain of Streptococcal Protein G (T16F, T18A, V21E, T25L, K28Y, V29I, K31R, Q32H, Y33L, N35K, D36H, N37Q) | Descriptor: | CHLORIDE ION, Immunoglobulin G-binding protein G, ZINC ION | Authors: | Huxford, T, Stec, B, Maniaci, B. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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6NL8
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![BU of 6nl8 by Molmil](/molmil-images/mine/6nl8) | Crystal structure of de novo designed metal-controlled dimer of mutant B1 immunoglobulin-binding domain of Streptococcal Protein G (L12H, T16L, V29H, Y33H, N37L)-zinc | Descriptor: | CHLORIDE ION, Immunoglobulin G-binding protein G, ZINC ION | Authors: | Maniaci, B, Stec, B, Huxford, T. | Deposit date: | 2019-01-08 | Release date: | 2019-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design of High-Affinity Metal-Controlled Protein Dimers. Biochemistry, 58, 2019
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8G0M
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![BU of 8g0m by Molmil](/molmil-images/mine/8g0m) | Structure of complex between TV6.6 and CD98hc ECD | Descriptor: | 1,2-ETHANEDIOL, 4F2 cell-surface antigen heavy chain, TETRAETHYLENE GLYCOL, ... | Authors: | Kariolis, M.S, Lexa, K, Liau, N.P.D, Srivastava, D, Tran, H, Wells, R.C. | Deposit date: | 2023-01-31 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | CD98hc is a target for brain delivery of biotherapeutics. Nat Commun, 14, 2023
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7O00
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![BU of 7o00 by Molmil](/molmil-images/mine/7o00) | Crystal structure of HLA-DR4 in complex with a HSP70 peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaperone protein DnaK, ... | Authors: | Ge, C, Holmdahl, R. | Deposit date: | 2021-03-25 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZH
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![BU of 7nzh by Molmil](/molmil-images/mine/7nzh) | Crystal structure of HLA-DR4 in complex with a citrullinated cilp peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, ... | Authors: | Ge, C, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.831 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZF
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![BU of 7nzf by Molmil](/molmil-images/mine/7nzf) | Crystal structure of HLA-DR4 in complex with a mutated human collagen type II peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... | Authors: | Ge, C, Dobritzsch, D, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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7NZE
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![BU of 7nze by Molmil](/molmil-images/mine/7nze) | Crystal structure of HLA-DR4 in complex with a human collagen type II peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Collagen alpha-1(II) chain, GLYCEROL, ... | Authors: | Ge, C, Dobritzsch, D, Holmdahl, R. | Deposit date: | 2021-03-24 | Release date: | 2022-06-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor. Ann Rheum Dis, 81, 2022
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6OQI
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![BU of 6oqi by Molmil](/molmil-images/mine/6oqi) | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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6OQO
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![BU of 6oqo by Molmil](/molmil-images/mine/6oqo) | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | Authors: | Murray, J.M, Boenig, G.D.L. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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6OQL
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![BU of 6oql by Molmil](/molmil-images/mine/6oql) | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.707 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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8DEG
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![BU of 8deg by Molmil](/molmil-images/mine/8deg) | Crystal structure of DLK in complex with inhibitor DN0011197 | Descriptor: | Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | Authors: | Srivastava, A, Lexa, K, de Vicente, J. | Deposit date: | 2022-06-20 | Release date: | 2022-12-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis. J.Med.Chem., 65, 2022
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7PMU
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![BU of 7pmu by Molmil](/molmil-images/mine/7pmu) | Crystal structure of native Iripin-8 | Descriptor: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, Serpin-8, ... | Authors: | Polderdijk, S, Kotal, J, Chmelar, J, Huntington, J.A. | Deposit date: | 2021-09-02 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Ixodes ricinus Salivary Serpin Iripin-8 Inhibits the Intrinsic Pathway of Coagulation and Complement. Int J Mol Sci, 22, 2021
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8GK7
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![BU of 8gk7 by Molmil](/molmil-images/mine/8gk7) | MsbA bound to cerastecin C | Descriptor: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid, Lipid A export ATP-binding/permease protein MsbA, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Chen, Y, Klein, D. | Deposit date: | 2023-03-17 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii. Nat Microbiol, 9, 2024
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3RHZ
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![BU of 3rhz by Molmil](/molmil-images/mine/3rhz) | |
6IAP
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![BU of 6iap by Molmil](/molmil-images/mine/6iap) | |
6IAS
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![BU of 6ias by Molmil](/molmil-images/mine/6ias) | |
6CYC
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![BU of 6cyc by Molmil](/molmil-images/mine/6cyc) | PDE2 in complex with compound 5 | Descriptor: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor. ACS Med Chem Lett, 9, 2018
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7UVR
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![BU of 7uvr by Molmil](/molmil-images/mine/7uvr) | Crystal structure of human ClpP protease in complex with TR-65 | Descriptor: | 3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Mabanglo, M.F, Houry, W.A. | Deposit date: | 2022-05-02 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome. Structure, 31, 2023
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7UVU
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![BU of 7uvu by Molmil](/molmil-images/mine/7uvu) | Crystal structure of human ClpP protease in complex with TR-107 | Descriptor: | 3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Mabanglo, M.F, Houry, W.A. | Deposit date: | 2022-05-02 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome. Structure, 31, 2023
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