7QC1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qc1 by Molmil](/molmil-images/mine/7qc1) | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT436 | Descriptor: | 1,2-ETHANEDIOL, Proline--tRNA ligase, [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate | Authors: | Johansson, C, Tye, M, Payne, N.C, Mazitschek, R, Oppermann, U.C.T. | Deposit date: | 2021-11-22 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT436 To Be Published
|
|
8SK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sk4 by Molmil](/molmil-images/mine/8sk4) | |
8AHF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ahf by Molmil](/molmil-images/mine/8ahf) | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
|
|
6YEO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yeo by Molmil](/molmil-images/mine/6yeo) | Crystal structure of AmpC from E. coli with cyclic boronate 2 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Lang, P.A, Schofield, C.J, Brem, J. | Deposit date: | 2020-03-25 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.037 Å) | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli . Biomolecules, 10, 2020
|
|
6EXZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exz by Molmil](/molmil-images/mine/6exz) | Crystal structure of Mex67 C-term | Descriptor: | FORMIC ACID, mRNA export factor MEX67 | Authors: | Mohamad, N, Bravo, J. | Deposit date: | 2017-11-10 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mip6 binds directly to the Mex67 UBA domain to maintain low levels of Msn2/4 stress-dependent mRNAs. Embo Rep., 2019
|
|
7KHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7khu by Molmil](/molmil-images/mine/7khu) | Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 in complex with LNDFH I | Descriptor: | Outer capsid protein VP4, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Xu, S, Stuckert, M, Burnside, R, McGinnis, K, Jiang, X, Kennedy, M.A. | Deposit date: | 2020-10-22 | Release date: | 2021-08-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
6PYE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pye by Molmil](/molmil-images/mine/6pye) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-07-29 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.480003 Å) | Cite: | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups. J.Med.Chem., 63, 2020
|
|
6FCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fcq by Molmil](/molmil-images/mine/6fcq) | |
7KI5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ki5 by Molmil](/molmil-images/mine/7ki5) | Crystal structure of P[6] rotavirus vp8* in complex with LNT | Descriptor: | Capsid protein, GLYCEROL, TRIETHYLENE GLYCOL, ... | Authors: | Xu, S, Kennedy, M.A. | Deposit date: | 2020-10-23 | Release date: | 2021-08-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens. Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
8AO8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ao8 by Molmil](/molmil-images/mine/8ao8) | Specific covalent inhibitor(9) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
|
|
7KSF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ksf by Molmil](/molmil-images/mine/7ksf) | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase (native) | Descriptor: | CALCIUM ION, Protease/Reverse transcriptase/ribonuclease H | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | Deposit date: | 2020-11-21 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT). Viruses, 13, 2021
|
|
6YGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ygf by Molmil](/molmil-images/mine/6ygf) | NADase from Aspergillus fumigatus with trapped reaction products | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, AfNADase, ... | Authors: | Stromland, O, Ziegler, M, Kallio, J.P. | Deposit date: | 2020-03-27 | Release date: | 2020-12-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of fungal surface NADases predominantly present in pathogenic species. Nat Commun, 12, 2021
|
|
8SS1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ss1 by Molmil](/molmil-images/mine/8ss1) | |
8AO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ao6 by Molmil](/molmil-images/mine/8ao6) | electrophilic inhibitor (7) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.811 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
|
|
6EZG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ezg by Molmil](/molmil-images/mine/6ezg) | Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
|
|
8AOB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aob by Molmil](/molmil-images/mine/8aob) | Specific covalent inhibitor(12) of ERK2 | Descriptor: | DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.623 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
|
|
8SNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8snj by Molmil](/molmil-images/mine/8snj) | |
6PZR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pzr by Molmil](/molmil-images/mine/6pzr) | |
6FDI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fdi by Molmil](/molmil-images/mine/6fdi) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-226 | Descriptor: | 1,2-ETHANEDIOL, 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2017-12-24 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-226 To be published
|
|
5UR1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ur1 by Molmil](/molmil-images/mine/5ur1) | FGFR1 kinase domain complex with SN37333 in reversible binding mode | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | Authors: | Yosaatmadja, Y, Paik, W.-K, Smaill, J.B, Squire, C.J. | Deposit date: | 2017-02-09 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors. Eur J Med Chem, 135, 2017
|
|
8AO5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ao5 by Molmil](/molmil-images/mine/8ao5) | Specific covalent inhibitor (6) of ERK2 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.595 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
|
|
8AOF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aof by Molmil](/molmil-images/mine/8aof) | Specific covalent inhibitor(16) of ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Cleasby, A. | Deposit date: | 2022-08-08 | Release date: | 2022-09-28 | Last modified: | 2022-10-05 | Method: | X-RAY DIFFRACTION (1.615 Å) | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem., 65, 2022
|
|
7L50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l50 by Molmil](/molmil-images/mine/7l50) | Crystal structure of human monoacylglycerol lipase in complex with compound 4f | Descriptor: | (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase | Authors: | Qin, L, Lane, W, Skene, R.J. | Deposit date: | 2020-12-21 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety. J.Med.Chem., 64, 2021
|
|
6C7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c7d by Molmil](/molmil-images/mine/6c7d) | Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | Descriptor: | 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Aertgeerts, K. | Deposit date: | 2018-01-22 | Release date: | 2018-08-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes. J. Med. Chem., 61, 2018
|
|
6JJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jj7 by Molmil](/molmil-images/mine/6jj7) | Crystal structure of OsHXK6-Glc complex | Descriptor: | Rice hexokinase 6, beta-D-glucopyranose | Authors: | He, C, Wei, P, Chen, J, Wang, H, Wan, Y, Zhou, J, Zhu, Y, Huang, W, Yin, L. | Deposit date: | 2019-02-25 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of OsHXK6-Glc complex To Be Published
|
|