6SHG
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![BU of 6shg by Molmil](/molmil-images/mine/6shg) | Diffraction data for RoAb13 crystal co-crystallised with PIYDIN and its RoAb13 structure | Descriptor: | Antibody RoAb13 Heavy Chain, Antibody RoAb13 Light Chain | Authors: | Saridakis, E, Helliwell, J.R, Govada, L, Chain, B, Morgan, M, Kassen, S.C, Chayen, N.E. | Deposit date: | 2019-08-06 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.35050821 Å) | Cite: | X-ray crystallography based model of the antibody RoAb13 bound to peptidomimetics of the HIV receptor chemokine receptor CCR5 To Be Published
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7AEO
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![BU of 7aeo by Molmil](/molmil-images/mine/7aeo) | Human ARTD2 in complex with DNA oligonucleotides | Descriptor: | DNA, Poly [ADP-ribose] polymerase 2, SULFATE ION | Authors: | Obaji, E, Maksimainen, M.M, Galera-Prat, A, Lehtio, L. | Deposit date: | 2020-09-17 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Activation of PARP2/ARTD2 by DNA damage induces conformational changes relieving enzyme autoinhibition. Nat Commun, 12, 2021
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6LKF
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![BU of 6lkf by Molmil](/molmil-images/mine/6lkf) | |
6M3N
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![BU of 6m3n by Molmil](/molmil-images/mine/6m3n) | Solution structure of anti-CRISPR AcrIF7 | Descriptor: | anti-CRIPSR AcrIF7 | Authors: | Kim, I, An, S.Y, Koo, J, Bae, E, Suh, J.Y. | Deposit date: | 2020-03-04 | Release date: | 2020-08-26 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and mechanistic insights into the CRISPR inhibition of AcrIF7. Nucleic Acids Res., 48, 2020
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8CHB
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![BU of 8chb by Molmil](/molmil-images/mine/8chb) | Inward-facing conformation of the ABC transporter BmrA C436S/A582C cross-linked mutant | Descriptor: | Multidrug resistance ABC transporter ATP-binding/permease protein BmrA | Authors: | Di Cesare, M, Kaplan, E, Hanssen, E, Valimehr, S, Orelle, C, Jault, J.M. | Deposit date: | 2023-02-07 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | The transport activity of the multidrug ABC transporter BmrA does not require a wide separation of the nucleotide-binding domains. J.Biol.Chem., 300, 2023
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7AKE
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![BU of 7ake by Molmil](/molmil-images/mine/7ake) | Structure of DYRK1A in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ4
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![BU of 7aj4 by Molmil](/molmil-images/mine/7aj4) | Structure of DYRK1A in complex with compound 5 | Descriptor: | 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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6MH7
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![BU of 6mh7 by Molmil](/molmil-images/mine/6mh7) | Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2018-09-17 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor. J.Med.Chem., 61, 2018
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7AKB
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![BU of 7akb by Molmil](/molmil-images/mine/7akb) | Structure of DYRK1A in complex with compound 56 | Descriptor: | 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJY
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![BU of 7ajy by Molmil](/molmil-images/mine/7ajy) | Structure of DYRK1A in complex with compound 51 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ2
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![BU of 7aj2 by Molmil](/molmil-images/mine/7aj2) | Structure of DYRK1A in complex with compound 3 | Descriptor: | 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ8
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![BU of 7aj8 by Molmil](/molmil-images/mine/7aj8) | Structure of DYRK1A in complex with compound 25 | Descriptor: | 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ7
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![BU of 7aj7 by Molmil](/molmil-images/mine/7aj7) | Structure of DYRK1A in complex with compound 16 | Descriptor: | 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJS
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![BU of 7ajs by Molmil](/molmil-images/mine/7ajs) | Structure of DYRK1A in complex with compound 33 | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ5
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![BU of 7aj5 by Molmil](/molmil-images/mine/7aj5) | Structure of DYRK1A in complex with compound 10 | Descriptor: | 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJM
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![BU of 7ajm by Molmil](/molmil-images/mine/7ajm) | Structure of DYRK1A in complex with compound 32 | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKA
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![BU of 7aka by Molmil](/molmil-images/mine/7aka) | Structure of DYRK1A in complex with compound 54 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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6MHE
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![BU of 6mhe by Molmil](/molmil-images/mine/6mhe) | Galphai3 co-crystallized with KB752 | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(k) subunit alpha, ... | Authors: | Rees, S.D, Kalogriopoulos, N.A, Ngo, T, Kopcho, N, Ilatovskiy, A, Sun, N, Komives, E, Chang, G, Ghosh, P, Kufareva, I. | Deposit date: | 2018-09-17 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for GPCR-independent activation of heterotrimeric Gi proteins. Proc.Natl.Acad.Sci.USA, 116, 2019
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5Y5J
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![BU of 5y5j by Molmil](/molmil-images/mine/5y5j) | Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the presence of NADH (resting state) | Descriptor: | GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M. | Deposit date: | 2017-08-09 | Release date: | 2017-12-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate. Nat Commun, 8, 2017
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7AK2
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![BU of 7ak2 by Molmil](/molmil-images/mine/7ak2) | Structure of DYRK1A in complex with compound 53 | Descriptor: | 4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJV
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![BU of 7ajv by Molmil](/molmil-images/mine/7ajv) | Structure of DYRK1A in complex with compound 38 | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AIO
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![BU of 7aio by Molmil](/molmil-images/mine/7aio) | Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Subclass) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-28 | Release date: | 2021-06-02 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.31 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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7AIN
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![BU of 7ain by Molmil](/molmil-images/mine/7ain) | Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Reference Map) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-28 | Release date: | 2021-06-02 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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7AJA
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![BU of 7aja by Molmil](/molmil-images/mine/7aja) | Structure of DYRK1A in complex with compound 28 | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJW
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![BU of 7ajw by Molmil](/molmil-images/mine/7ajw) | Structure of DYRK1A in complex with compound 46 | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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