5E9O
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![BU of 5e9o by Molmil](/molmil-images/mine/5e9o) | Spirochaeta thermophila X module - CBM64 - mutant G504A | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Cellulase, glycosyl hydrolase family 5, ... | Authors: | Schiefner, A, Skerra, A. | Deposit date: | 2015-10-15 | Release date: | 2016-03-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for cellulose binding by the type A carbohydrate-binding module 64 of Spirochaeta thermophila. Proteins, 84, 2016
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4IMU
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![BU of 4imu by Molmil](/molmil-images/mine/4imu) | Structure of rat neuronal nitric oxide synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-01-03 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
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7G1F
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![BU of 7g1f by Molmil](/molmil-images/mine/7g1f) | Crystal Structure of human FABP4 in complex with 1-(4-methylphenyl)sulfonyl-3-(8-tricyclo[5.2.1.02,6]decanyl)urea | Descriptor: | 4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide, FORMIC ACID, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst, U, Stempel, A, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (0.91 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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6C0R
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![BU of 6c0r by Molmil](/molmil-images/mine/6c0r) | Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-02 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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3FTX
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![BU of 3ftx by Molmil](/molmil-images/mine/3ftx) | Leukotriene A4 hydrolase in complex with dihydroresveratrol and bestatin | Descriptor: | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol, ACETATE ION, ... | Authors: | Davies, D.R. | Deposit date: | 2009-01-13 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
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5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DQC
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![BU of 5dqc by Molmil](/molmil-images/mine/5dqc) | Co-crystal of BACE1 with compound 0211 | Descriptor: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | Deposit date: | 2015-09-14 | Release date: | 2016-02-17 | Last modified: | 2016-07-13 | Method: | X-RAY DIFFRACTION (2.4651 Å) | Cite: | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes. Chem Sci, 7, 2016
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6C0J
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![BU of 6c0j by Molmil](/molmil-images/mine/6c0j) | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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5DKN
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![BU of 5dkn by Molmil](/molmil-images/mine/5dkn) | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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6BXI
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![BU of 6bxi by Molmil](/molmil-images/mine/6bxi) | X-ray crystal structure of NDR1 kinase domain | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase 38 | Authors: | Xiong, S, Sicheri, F. | Deposit date: | 2017-12-18 | Release date: | 2018-08-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis for Auto-Inhibition of the NDR1 Kinase Domain by an Atypically Long Activation Segment. Structure, 26, 2018
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6C0L
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![BU of 6c0l by Molmil](/molmil-images/mine/6c0l) | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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1CXI
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![BU of 1cxi by Molmil](/molmil-images/mine/1cxi) | |
3FSI
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![BU of 3fsi by Molmil](/molmil-images/mine/3fsi) | Crystal structure of a trypanocidal 4,4'-Bis(imidazolinylamino)diphenylamine bound to DNA | Descriptor: | 5'-D(*CP*TP*TP*AP*AP*TP*TP*C)-3', 5'-D(P*GP*AP*AP*TP*TP*AP*AP*G)-3', ACETATE ION, ... | Authors: | Glass, L.S, Georgiadis, M.M, Goodwin, K.D. | Deposit date: | 2009-01-09 | Release date: | 2009-05-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of a trypanocidal 4,4'-bis(imidazolinylamino)diphenylamine bound to DNA. Biochemistry, 48, 2009
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3FTU
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![BU of 3ftu by Molmil](/molmil-images/mine/3ftu) | Leukotriene A4 hydrolase in complex with dihydroresveratrol | Descriptor: | 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol, ACETATE ION, IMIDAZOLE, ... | Authors: | Davies, D.R. | Deposit date: | 2009-01-13 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
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7H34
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![BU of 7h34 by Molmil](/molmil-images/mine/7h34) | Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1639162606 (A71EV2A-x0305) | Descriptor: | 2-fluoro-N,3-dimethylbenzene-1-sulfonamide, DIMETHYL SULFOXIDE, Protease 2A, ... | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | Deposit date: | 2024-04-04 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease To Be Published
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6EHP
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![BU of 6ehp by Molmil](/molmil-images/mine/6ehp) | The crystal structure of the human LAMTOR complex | Descriptor: | CHLORIDE ION, Ragulator complex protein LAMTOR1, Ragulator complex protein LAMTOR2, ... | Authors: | Scheffzek, K, Naschberger, A. | Deposit date: | 2017-09-14 | Release date: | 2017-10-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the human lysosomal mTORC1 scaffold complex and its impact on signaling. Science, 358, 2017
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8FC8
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![BU of 8fc8 by Molmil](/molmil-images/mine/8fc8) | Cryo-EM structure of the human TRPV4 in complex with GSK1016790A | Descriptor: | CHOLESTEROL HEMISUCCINATE, N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide, Transient receptor potential cation channel subfamily V member 4 | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | Deposit date: | 2022-12-01 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease. Nat Commun, 14, 2023
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8FCB
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![BU of 8fcb by Molmil](/molmil-images/mine/8fcb) | Cryo-EM structure of the human TRPV4 - RhoA in complex with GSK1016790A | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, CHOLESTEROL HEMISUCCINATE, N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide, ... | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | Deposit date: | 2022-12-01 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease. Nat Commun, 14, 2023
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4J5J
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![BU of 4j5j by Molmil](/molmil-images/mine/4j5j) | |
1EAH
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![BU of 1eah by Molmil](/molmil-images/mine/1eah) | PV2L COMPLEXED WITH ANTIVIRAL AGENT SCH48973 | Descriptor: | 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE, MYRISTIC ACID, POLIOVIRUS TYPE 2 COAT PROTEINS VP1 TO VP4 | Authors: | Lentz, K, Arnold, E. | Deposit date: | 1997-07-22 | Release date: | 1998-09-16 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of poliovirus type 2 Lansing complexed with antiviral agent SCH48973: comparison of the structural and biological properties of three poliovirus serotypes. Structure, 5, 1997
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6CUL
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![BU of 6cul by Molmil](/molmil-images/mine/6cul) | PvdF of pyoverdin biosynthesis is a structurally unique N10-formyltetrahydrofolate-dependent formyltransferase | Descriptor: | CITRIC ACID, N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid, Pyoverdine synthetase F | Authors: | Kenjic, N, Hoag, M.R, Moraski, G.C, Caperelli, C.A, Moran, G.R, Lamb, A.L. | Deposit date: | 2018-03-26 | Release date: | 2019-02-06 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | PvdF of pyoverdin biosynthesis is a structurally unique N10-formyltetrahydrofolate-dependent formyltransferase. Arch. Biochem. Biophys., 664, 2019
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6CUX
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![BU of 6cux by Molmil](/molmil-images/mine/6cux) | |
5E0R
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![BU of 5e0r by Molmil](/molmil-images/mine/5e0r) | |
6CW8
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![BU of 6cw8 by Molmil](/molmil-images/mine/6cw8) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with RTS-V5 | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2018-03-30 | Release date: | 2018-11-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of the First-in-Class Dual Histone Deacetylase-Proteasome Inhibitor. J. Med. Chem., 61, 2018
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6CUU
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![BU of 6cuu by Molmil](/molmil-images/mine/6cuu) | Thermus thermophiles RNA polymerase in complex with promoter DNA and antibiotic Kanglemycin A | Descriptor: | DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*CP*TP*CP*TP*GP*AP*TP*GP*CP*A)-3'), DNA (5'-D(P*TP*GP*CP*AP*TP*CP*AP*GP*AP*GP*CP*CP*CP*AP*AP*AP*A)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Molodtsov, V, Murakami, K.S. | Deposit date: | 2018-03-26 | Release date: | 2018-07-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.994 Å) | Cite: | Mode of Action of Kanglemycin A, an Ansamycin Natural Product that Is Active against Rifampicin-Resistant Mycobacterium tuberculosis. Mol. Cell, 72, 2018
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