4ER6
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![BU of 4er6 by Molmil](/molmil-images/mine/4er6) | Crystal structure of human DOT1L in complex with inhibitor SGC0946 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, BROMIDE ION, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4EG4
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![BU of 4eg4 by Molmil](/molmil-images/mine/4eg4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1289 | Descriptor: | 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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3OWD
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![BU of 3owd by Molmil](/molmil-images/mine/3owd) | Crystal Structure of HSP90 with N-Aryl-benzimidazolone II | Descriptor: | Heat shock protein HSP 90-alpha, N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide | Authors: | Park, C.H. | Deposit date: | 2010-09-17 | Release date: | 2011-09-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4E4N
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![BU of 4e4n by Molmil](/molmil-images/mine/4e4n) | JAK1 kinase (JH1 domain) in complex with compound 49 | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | Authors: | Eigenbrot, C. | Deposit date: | 2012-03-13 | Release date: | 2012-05-30 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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4FSF
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![BU of 4fsf by Molmil](/molmil-images/mine/4fsf) | Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14 | Descriptor: | (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid, Penicillin-binding protein 3 | Authors: | Han, S. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections. Bioorg.Med.Chem.Lett., 22, 2012
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3PHV
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![BU of 3phv by Molmil](/molmil-images/mine/3phv) | X-RAY ANALYSIS OF HIV-1 PROTEINASE AT 2.7 ANGSTROMS RESOLUTION CONFIRMS STRUCTURAL HOMOLOGY AMONG RETROVIRAL ENZYMES | Descriptor: | UNLIGANDED HIV-1 PROTEASE | Authors: | Lapatto, R, Blundell, T.L, Hemmings, A, Wilderspin, A, Wood, S.P, Danley, D.E, Geoghegan, K.F, Hawrylik, S.J, Hobart, P.M. | Deposit date: | 1991-11-04 | Release date: | 1992-01-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes. Nature, 342, 1989
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4FWB
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![BU of 4fwb by Molmil](/molmil-images/mine/4fwb) | Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31 in complex with 1, 2, 3 - trichloropropane | Descriptor: | 1,2,3-trichloropropane, CHLORIDE ION, Haloalkane dehalogenase | Authors: | Lahoda, M, Stsiapanava, A, Mesters, J, Kuta Smatanova, I. | Deposit date: | 2012-06-30 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31. Acta Crystallogr.,Sect.D, 70, 2014
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4G8I
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![BU of 4g8i by Molmil](/molmil-images/mine/4g8i) | Crystal Structure of HLA B2705-KK10-L6M | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-2-microglobulin, Gag protein, ... | Authors: | Gras, S, Wilmann, P.G, Rossjohn, J. | Deposit date: | 2012-07-23 | Release date: | 2013-03-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Molecular Basis for the Control of Preimmune Escape Variants by HIV-Specific CD8(+) T Cells. Immunity, 38, 2013
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4FXF
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4G1Q
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![BU of 4g1q by Molmil](/molmil-images/mine/4g1q) | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | Deposit date: | 2012-07-11 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase. Nat Chem, 5, 2013
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4G2S
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4G34
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![BU of 4g34 by Molmil](/molmil-images/mine/4g34) | Crystal Structure of GSK6924 Bound to PERK (R587-R1092, delete A660-T867) at 2.70 A Resolution | Descriptor: | 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | Authors: | Gampe, R.T, Axten, J.M. | Deposit date: | 2012-07-13 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 55, 2012
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4G9F
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![BU of 4g9f by Molmil](/molmil-images/mine/4g9f) | Crystal Structure of C12C TCR-HLAB2705-KK10-L6M | Descriptor: | Beta-2-microglobulin, Gag protein, HLA class I histocompatibility antigen, ... | Authors: | Gras, S, Wilmann, P.G, Rossjohn, J. | Deposit date: | 2012-07-23 | Release date: | 2013-03-20 | Last modified: | 2020-04-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Molecular Basis for the Control of Preimmune Escape Variants by HIV-Specific CD8(+) T Cells. Immunity, 38, 2013
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3QQJ
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![BU of 3qqj by Molmil](/molmil-images/mine/3qqj) | CDK2 in complex with inhibitor L2 | Descriptor: | 1,2-ETHANEDIOL, 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol, Cyclin-dependent kinase 2, ... | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-15 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening To be Published
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4G31
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![BU of 4g31 by Molmil](/molmil-images/mine/4g31) | Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution | Descriptor: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL | Authors: | Gampe, R.T, Axten, J.M. | Deposit date: | 2012-07-13 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 55, 2012
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4FXJ
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3QAQ
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![BU of 3qaq by Molmil](/molmil-images/mine/3qaq) | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-01-11 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR. Bioorg.Med.Chem.Lett., 21, 2011
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2MG6
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![BU of 2mg6 by Molmil](/molmil-images/mine/2mg6) | Non-reducible analogues of alpha-conotoxin Vc1.1: [3,16]-trans dicarba Vc1.1 | Descriptor: | Alpha-conotoxin Vc1A | Authors: | Robinson, S.D, Macraild, C.A, Van Lierop, B.J, Robinson, A.J, Norton, R.S. | Deposit date: | 2013-10-28 | Release date: | 2013-12-18 | Method: | SOLUTION NMR | Cite: | Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors. Acs Chem.Biol., 8, 2013
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2M2J
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![BU of 2m2j by Molmil](/molmil-images/mine/2m2j) | Solution NMR structure of the N-terminal domain of STM1478 from Salmonella typhimurium LT2: Target STR147A of the Northeast Structural Genomics consortium (NESG), and APC101565 of the Midwest Center for Structural Genomics (MCSG). | Descriptor: | Putative periplasmic protein | Authors: | Houliston, S, Yee, A, Lemak, A, Garcia, M, Wu, B, Savchenko, A, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-12-21 | Release date: | 2013-05-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO. Plos One, 9, 2014
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2MFY
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![BU of 2mfy by Molmil](/molmil-images/mine/2mfy) | Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1 | Descriptor: | Alpha-conotoxin Vc1A | Authors: | Robinson, S.D, Macraild, C.A, Van Lierop, B.J, Robinson, A.J, Norton, R.S. | Deposit date: | 2013-10-24 | Release date: | 2013-12-18 | Method: | SOLUTION NMR | Cite: | Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors. Acs Chem.Biol., 8, 2013
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4QEU
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![BU of 4qeu by Molmil](/molmil-images/mine/4qeu) | Crystal structure of BRD2(BD2) mutant in free form | Descriptor: | ACETATE ION, Bromodomain-containing protein 2, GLYCEROL | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | Deposit date: | 2014-05-19 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science, 346, 2014
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2M1T
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![BU of 2m1t by Molmil](/molmil-images/mine/2m1t) | |
2MNI
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![BU of 2mni by Molmil](/molmil-images/mine/2mni) | |
2MFX
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![BU of 2mfx by Molmil](/molmil-images/mine/2mfx) | Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1 | Descriptor: | Alpha-conotoxin Vc1A | Authors: | Robinson, S.D, Macraild, C.A, Van Lierop, B.J, Robinson, A.J, Norton, R.S. | Deposit date: | 2013-10-24 | Release date: | 2013-12-18 | Method: | SOLUTION NMR | Cite: | Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors. Acs Chem.Biol., 8, 2013
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4Q92
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![BU of 4q92 by Molmil](/molmil-images/mine/4q92) | 1.90 Angstrom resolution crystal structure of apo betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) with BME-modified Cys289 | Descriptor: | Betaine aldehyde dehydrogenase, DI(HYDROXYETHYL)ETHER, SODIUM ION | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2014-04-28 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus. Acta Crystallogr.,Sect.D, 71, 2015
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