7YK2
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![BU of 7yk2 by Molmil](/molmil-images/mine/7yk2) | Cryo-EM structure of Apo-alpha-syn fibril | Descriptor: | Alpha-synuclein | Authors: | Xu, Q.H, Xia, W.C, Tao, Y.Q, Liu, C. | Deposit date: | 2022-07-21 | Release date: | 2023-03-22 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Conformational Dynamics of an alpha-Synuclein Fibril upon Receptor Binding Revealed by Insensitive Nuclei Enhanced by Polarization Transfer-Based Solid-State Nuclear Magnetic Resonance and Cryo-Electron Microscopy. J.Am.Chem.Soc., 145, 2023
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7YK8
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![BU of 7yk8 by Molmil](/molmil-images/mine/7yk8) | Cryo-EM structure of dLAG3-alpha-syn fibril | Descriptor: | Alpha-synuclein | Authors: | Xu, Q.H, Xia, W.C, Tao, Y.Q, Liu, C. | Deposit date: | 2022-07-22 | Release date: | 2023-03-22 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Conformational Dynamics of an alpha-Synuclein Fibril upon Receptor Binding Revealed by Insensitive Nuclei Enhanced by Polarization Transfer-Based Solid-State Nuclear Magnetic Resonance and Cryo-Electron Microscopy. J.Am.Chem.Soc., 145, 2023
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4XF2
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![BU of 4xf2 by Molmil](/molmil-images/mine/4xf2) | Tetragonal structure of Arp2/3 complex | Descriptor: | Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, Actin-related protein 2/3 complex subunit 2, ... | Authors: | Jurgenson, C.T, Pollard, T.P. | Deposit date: | 2014-12-25 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | Crystals of the Arp2/3 complex in two new space groups with structural information about actin-related protein 2 and potential WASP binding sites. Acta Crystallogr.,Sect.F, 71, 2015
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4XKI
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![BU of 4xki by Molmil](/molmil-images/mine/4xki) | Human Fibroblast Growth Factor - 1 (FGF-1) mutant S116R | Descriptor: | Fibroblast growth factor 1, GLYCEROL, NONAETHYLENE GLYCOL, ... | Authors: | Xia, X. | Deposit date: | 2015-01-12 | Release date: | 2016-01-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biophysical characterizations of Fibroblast Growth Factor - 1 mutant with increased heparin binding affinity To Be Published
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4ORA
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![BU of 4ora by Molmil](/molmil-images/mine/4ora) | Crystal structure of a human calcineurin mutant | Descriptor: | CALCIUM ION, Calcineurin subunit B type 1, FE (III) ION, ... | Authors: | Li, S.J, Wang, J, Wu, J.W, Wang, Z.X. | Deposit date: | 2014-02-11 | Release date: | 2015-05-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.747 Å) | Cite: | Cooperative autoinhibition and multi-level activation mechanisms of calcineurin To be Published
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODA
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![BU of 6oda by Molmil](/molmil-images/mine/6oda) | Crystal structure of HDAC8 in complex with compound 2 | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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5BPU
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![BU of 5bpu by Molmil](/molmil-images/mine/5bpu) | Crystal structure of Norrin, a Wnt signalling activator, Crystal Form I | Descriptor: | (GGL)EEE, (GGL)EEEEEE, Norrin | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | Deposit date: | 2015-05-28 | Release date: | 2015-07-01 | Last modified: | 2019-07-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan. Elife, 4, 2015
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4Y30
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![BU of 4y30 by Molmil](/molmil-images/mine/4y30) | Crystal structure of human protein arginine methyltransferase PRMT6 bound to SAH and EPZ020411 | Descriptor: | GLYCEROL, MAGNESIUM ION, N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2015-02-10 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound. Acs Med.Chem.Lett., 6, 2015
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5OK9
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![BU of 5ok9 by Molmil](/molmil-images/mine/5ok9) | CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with swapped phosphopeptides | Descriptor: | 14-3-3 protein sigma,Heat shock protein beta-6, DI(HYDROXYETHYL)ETHER | Authors: | Sluchanko, N.N, Tugaeva, K.V, Greive, S.J, Antson, A.A. | Deposit date: | 2017-07-25 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chimeric 14-3-3 proteins for unraveling interactions with intrinsically disordered partners. Sci Rep, 7, 2017
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5BQB
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![BU of 5bqb by Molmil](/molmil-images/mine/5bqb) | Crystal structure of Norrin, a Wnt signalling activator, Crystal Form III | Descriptor: | CHLORIDE ION, CITRIC ACID, Norrin | Authors: | Chang, T.-H, Hsieh, F.-L, Harlos, K, Jones, E.Y. | Deposit date: | 2015-05-28 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan. Elife, 4, 2015
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7S6H
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![BU of 7s6h by Molmil](/molmil-images/mine/7s6h) | Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, DNA (5'-D(*CP*GP*AP*CP*G)-3'), ... | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | Deposit date: | 2021-09-14 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery. Mol.Cell, 82, 2022
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7S81
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![BU of 7s81 by Molmil](/molmil-images/mine/7s81) | Structure of human PARP1 domains (Zn1, Zn3, WGR, HD) bound to a DNA double strand break. | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*GP*GP*CP*CP*GP*CP*AP*T)-3'), Poly [ADP-ribose] polymerase 1, ZINC ION | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | Deposit date: | 2021-09-17 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery. Mol.Cell, 82, 2022
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7RWN
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![BU of 7rwn by Molmil](/molmil-images/mine/7rwn) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWE
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![BU of 7rwe by Molmil](/molmil-images/mine/7rwe) | Crystal structure of CDK2 liganded with compound GPHR787 | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S6M
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4ORB
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![BU of 4orb by Molmil](/molmil-images/mine/4orb) | Crystal structure of mouse calcineurin | Descriptor: | CALCIUM ION, Calcineurin subunit B type 1, FE (III) ION, ... | Authors: | Ma, L, Li, S.J, Wang, J, Wu, J.W, Wang, Z.X. | Deposit date: | 2014-02-11 | Release date: | 2015-05-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.108 Å) | Cite: | Cooperative autoinhibition and multi-level activation mechanisms of calcineurin To be Published
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7RWF
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![BU of 7rwf by Molmil](/molmil-images/mine/7rwf) | Crystal structure of CDK2 in complex with TW8672 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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4ORC
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![BU of 4orc by Molmil](/molmil-images/mine/4orc) | Crystal structure of mammalian calcineurin | Descriptor: | CALCIUM ION, Calcineurin subunit B type 1, FE (III) ION, ... | Authors: | Ma, L, Li, S.J, Wang, J, Wu, J.W, Wang, Z.X. | Deposit date: | 2014-02-11 | Release date: | 2015-05-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Cooperative autoinhibition and multi-level activation mechanisms of calcineurin To be Published
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7RWP
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![BU of 7rwp by Molmil](/molmil-images/mine/7rwp) | Crystal Structure of BPTF bromodomain in complex with 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one | Descriptor: | 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWQ
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![BU of 7rwq by Molmil](/molmil-images/mine/7rwq) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one | Descriptor: | 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWO
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![BU of 7rwo by Molmil](/molmil-images/mine/7rwo) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RXO
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![BU of 7rxo by Molmil](/molmil-images/mine/7rxo) | Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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5BRO
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![BU of 5bro by Molmil](/molmil-images/mine/5bro) | Crystal structure of modified HexB (modB) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase subunit beta, FORMIC ACID, ... | Authors: | Kitakaze, K, Maita, N, Itoh, K. | Deposit date: | 2015-06-01 | Release date: | 2016-05-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Protease-resistant modified human beta-hexosaminidase B ameliorates symptoms in GM2 gangliosidosis model. J.Clin.Invest., 126, 2016
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7S4T
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![BU of 7s4t by Molmil](/molmil-images/mine/7s4t) | Crystal structure of CDK2 liganded with compound EF2252 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-09 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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