4KEZ
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![BU of 4kez by Molmil](/molmil-images/mine/4kez) | Crystal structure of SsoPox W263F | Descriptor: | 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ... | Authors: | Gotthard, G, Hiblot, J, Chabriere, E, Elias, M. | Deposit date: | 2013-04-26 | Release date: | 2013-10-02 | Last modified: | 2013-11-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase SsoPox. Plos One, 8, 2013
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4KPC
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![BU of 4kpc by Molmil](/molmil-images/mine/4kpc) | Crystal structure of the nucleoside diphosphate kinase b from Leishmania braziliensis | Descriptor: | Nucleoside diphosphate kinase b, PHOSPHATE ION | Authors: | Vieira, P.S, Giuseppe, P.O, Santos, C.R, Cunha, E.M.F, de Oliveira, A.H.C, Murakami, M.T. | Deposit date: | 2013-05-13 | Release date: | 2014-07-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure and biophysical characterization of the nucleoside diphosphate kinase from Leishmania braziliensis. Bmc Struct.Biol., 15, 2015
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4EGU
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![BU of 4egu by Molmil](/molmil-images/mine/4egu) | 0.95A Resolution Structure of a Histidine Triad Protein from Clostridium difficile | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, POTASSIUM ION, ZINC ION, ... | Authors: | Anderson, S.M, Wawrzak, Z, Kudritska, M, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-04-01 | Release date: | 2012-04-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | 0.95A Resolution Structure of a Histidine Triad Protein from Clostridium difficile To be Published
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4EO8
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![BU of 4eo8 by Molmil](/molmil-images/mine/4eo8) | HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres | Descriptor: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid, RNA-directed RNA polymerase | Authors: | Appleby, T.C, Canales, E, Watkins, W.J. | Deposit date: | 2012-04-13 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4EYG
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![BU of 4eyg by Molmil](/molmil-images/mine/4eyg) | Crystal structure of solute binding protein of ABC transporter from Rhodopseudomonas palustris BisB5 in complex with vanillic acid | Descriptor: | 1,2-ETHANEDIOL, 4-HYDROXY-3-METHOXYBENZOATE, ISOPROPYL ALCOHOL, ... | Authors: | Chang, C, Mack, J, Zerbs, S, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-05-01 | Release date: | 2012-05-30 | Last modified: | 2012-10-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Characterization of transport proteins for aromatic compounds derived from lignin: benzoate derivative binding proteins. J.Mol.Biol., 423, 2012
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4K1P
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![BU of 4k1p by Molmil](/molmil-images/mine/4k1p) | Structure of the NheA component of the Nhe toxin from Bacillus cereus | Descriptor: | 1,2-ETHANEDIOL, NheA, SULFATE ION | Authors: | Ganash, M, Phung, D, Artymiuk, P.J. | Deposit date: | 2013-04-05 | Release date: | 2013-09-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of the NheA Component of the Nhe Toxin from Bacillus cereus: Implications for Function. Plos One, 8, 2013
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7BKR
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![BU of 7bkr by Molmil](/molmil-images/mine/7bkr) | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector To Be Published
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7BKY
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![BU of 7bky by Molmil](/molmil-images/mine/7bky) | Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ... | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector To Be Published
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7BKV
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![BU of 7bkv by Molmil](/molmil-images/mine/7bkv) | Endothiapepsin structure obtained at 100K with fragment AC39729 bound | Descriptor: | 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound To Be Published
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7UYU
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![BU of 7uyu by Molmil](/molmil-images/mine/7uyu) | Crystal structure of TYK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYR
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![BU of 7uyr by Molmil](/molmil-images/mine/7uyr) | Crystal structure of TYK2 kinase domain in complex with compound 12 | Descriptor: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UEN
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![BU of 7uen by Molmil](/molmil-images/mine/7uen) | |
7BKS
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![BU of 7bks by Molmil](/molmil-images/mine/7bks) | 100K endothiapepsin structure obtained in presence of 40 mM DMSO | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO To Be Published
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4KDX
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![BU of 4kdx by Molmil](/molmil-images/mine/4kdx) | Crystal structure of a glutathione transferase family member from burkholderia graminis, target efi-507264, bound gsh, ordered domains, space group p21, form(1) | Descriptor: | GLUTATHIONE, GLYCEROL, Glutathione S-transferase domain | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-25 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of a glutathione transferase family member from burkholderia graminis, target efi-507264, bound gsh, ordered domains, space group P21, form(1) To be Published
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7UYW
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![BU of 7uyw by Molmil](/molmil-images/mine/7uyw) | Crystal structure of JAK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYT
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![BU of 7uyt by Molmil](/molmil-images/mine/7uyt) | Crystal structure of TYK2 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7BKU
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![BU of 7bku by Molmil](/molmil-images/mine/7bku) | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound To Be Published
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4M5X
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![BU of 4m5x by Molmil](/molmil-images/mine/4m5x) | Crystal structure of the USP7/HAUSP catalytic domain | Descriptor: | BROMIDE ION, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Mesecar, A.D, Molland, K.L, Zhou, Q. | Deposit date: | 2013-08-08 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | A 2.2 angstrom resolution structure of the USP7 catalytic domain in a new space group elaborates upon structural rearrangements resulting from ubiquitin binding. Acta Crystallogr F Struct Biol Commun, 70, 2014
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7UYV
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![BU of 7uyv by Molmil](/molmil-images/mine/7uyv) | Crystal structure of JAK3 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, CHLORIDE ION, Tyrosine-protein kinase JAK3 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYS
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![BU of 7uys by Molmil](/molmil-images/mine/7uys) | Crystal structure of TYK2 kinase domain in complex with compound 16 | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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4M8E
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![BU of 4m8e by Molmil](/molmil-images/mine/4m8e) | CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND BINDING DOMAIN COMPLEX WITH (S) 4-Methyl 9cUAB30 COACTIVATOR PEPTIDE GRIP-1 | Descriptor: | (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Xia, G, Smith, C.D, Muccio, D.D. | Deposit date: | 2013-08-13 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Methyl-substituted conformationally constrained rexinoid agonists for the retinoid X receptors demonstrate improved efficacy for cancer therapy and prevention. Bioorg.Med.Chem., 22, 2014
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7BKZ
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![BU of 7bkz by Molmil](/molmil-images/mine/7bkz) | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector To Be Published
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4MF8
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![BU of 4mf8 by Molmil](/molmil-images/mine/4mf8) | Structure of human DNA polymerase beta complexed with nicked DNA containing a mismatched template O6MG and incoming CTP | Descriptor: | DNA polymerase beta, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Koag, M.C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-08-27 | Release date: | 2014-08-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structures of human DNA polymerase beta inserting bases opposite templating O6MG To be Published
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4M05
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![BU of 4m05 by Molmil](/molmil-images/mine/4m05) | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii R173E | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Chlorite dismutase, ... | Authors: | Gysel, K, Hagmueller, A, Djinovic-Carugo, K. | Deposit date: | 2013-08-01 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity. Biochemistry, 53, 2014
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4MFF
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![BU of 4mff by Molmil](/molmil-images/mine/4mff) | Structure of human DNA polymerase beta complexed with O6MG in the template base paired with incoming non-hydrolyzable TTP | Descriptor: | 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA polymerase beta, MAGNESIUM ION, ... | Authors: | Koag, M.C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-08-27 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Metal-dependent conformational activation explains highly promutagenic replication across O6-methylguanine by human DNA polymerase beta. J.Am.Chem.Soc., 136, 2014
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