6C8X
| Wild-type HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Windsor, I.W, Raines, R.T, Forest, K.T. | Deposit date: | 2018-01-25 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.613 Å) | Cite: | Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid. J. Am. Chem. Soc., 140, 2018
|
|
6DN2
| CRYSTAL STRUCTURE OF THE FMN RIBOSWITCH BOUND TO BRX1354 SPLIT RNA | Descriptor: | 4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Vicens, Q, Mondragon, E, Reyes, F.E, Berman, J, Kaur, H, Kells, K, Wickens, P, Wilson, J, Gadwood, R, Schostarez, H, Suto, R.K, Coish, P, Blount, K.F, Batey, R.T. | Deposit date: | 2018-06-05 | Release date: | 2018-09-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Structure-Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch. ACS Chem. Biol., 13, 2018
|
|
6DN3
| CRYSTAL STRUCTURE OF THE FMN RIBOSWITCH BOUND TO BRX1555 SPLIT RNA | Descriptor: | 7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Vicens, Q, Mondragon, E, Reyes, F.E, Berman, J, Kaur, H, Kells, K, Wickens, P, Wilson, J, Gadwood, R, Schostarez, H, Suto, R.K, Coish, P, Blount, K.F, Batey, R.T. | Deposit date: | 2018-06-05 | Release date: | 2018-09-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch. ACS Chem. Biol., 13, 2018
|
|
4ISZ
| RNA ligase RtcB in complex with GTP alphaS and Mn(II) | Descriptor: | GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE, MANGANESE (II) ION, SULFATE ION, ... | Authors: | Desai, K.K, Bingman, C.A, Phillips Jr, G.N, Raines, R.T. | Deposit date: | 2013-01-17 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Structures of the Noncanonical RNA Ligase RtcB Reveal the Mechanism of Histidine Guanylylation. Biochemistry, 52, 2013
|
|
4IWN
| Crystal structure of a putative methyltransferase CmoA in complex with a novel SAM derivative | Descriptor: | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate, (4S)-2-METHYL-2,4-PENTANEDIOL, tRNA (cmo5U34)-methyltransferase | Authors: | Aller, P, Lobley, C.M, Byrne, R.T, Antson, A.A, Waterman, D.G. | Deposit date: | 2013-01-24 | Release date: | 2013-05-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | S-Adenosyl-S-carboxymethyl-L-homocysteine: a novel cofactor found in the putative tRNA-modifying enzyme CmoA. Acta Crystallogr.,Sect.D, 69, 2013
|
|
4RSD
| STRUCTURE OF THE D121A VARIANT OF RIBONUCLEASE A | Descriptor: | ACETATE ION, CHLORIDE ION, RIBONUCLEASE A | Authors: | Schultz, L.W, Quirk, D.J, Raines, R.T. | Deposit date: | 1998-02-05 | Release date: | 1998-07-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | His...Asp catalytic dyad of ribonuclease A: structure and function of the wild-type, D121N, and D121A enzymes. Biochemistry, 37, 1998
|
|
4RSK
| |
4IXL
| Crystal structure of endo-beta-1,4-xylanase from the alkaliphilic Bacillus sp. SN5 | Descriptor: | SULFATE ION, xylanase | Authors: | Bai, W.Q, Xue, Y.F, Huang, J.X, Zhou, C, Guo, R.T, Ma, Y.H. | Deposit date: | 2013-01-26 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structure Analysis of Alkaline xylanase from Alkaliphilic Bacillus sp. SN5 Implications for pH-dependent enzyme activity To be Published
|
|
4RQZ
| |
4RR0
| |
4TSR
| |
4RQY
| |
4RR1
| |
4KPF
| Novel fluoroquinolones in complex with topoisomerase IV from S. pneumoniae and E-site G-gate | Descriptor: | (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid, E-site1, E-site2, ... | Authors: | Laponogov, I, Pan, X.-S, Vesekov, D.A, Cirz, R.T, Wagman, A.S, Moser, H.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2013-05-13 | Release date: | 2014-11-26 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Exploring the active site of the Streptococcus pneumoniae topoisomerase IV-DNA cleavage complex with novel 7,8-bridged fluoroquinolones. Open Biol, 6, 2016
|
|
4U0G
| Crystal Structure of M. tuberculosis ClpP1P2 bound to ADEP and agonist | Descriptor: | ADEP-2B5Me, ATP-dependent Clp protease proteolytic subunit 1, ATP-dependent Clp protease proteolytic subunit 2, ... | Authors: | Schmitz, K.R, Carney, D.W, Sello, J.K, Sauer, R.T. | Deposit date: | 2014-07-11 | Release date: | 2014-10-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.1978 Å) | Cite: | Crystal structure of Mycobacterium tuberculosis ClpP1P2 suggests a model for peptidase activation by AAA+ partner binding and substrate delivery. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4U0H
| Crystal Structure of M. tuberculosis ClpP1P1 | Descriptor: | ATP-dependent Clp protease proteolytic subunit 1, SULFATE ION | Authors: | Schmitz, K.R, Carney, D.W, Sello, J.K, Sauer, R.T. | Deposit date: | 2014-07-11 | Release date: | 2014-10-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.2479 Å) | Cite: | Crystal structure of Mycobacterium tuberculosis ClpP1P2 suggests a model for peptidase activation by AAA+ partner binding and substrate delivery. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4U5K
| |
4LFD
| Staphylococcus aureus sortase B-substrate complex | Descriptor: | (CBZ)NPQ(B27) PEPTIDE, SULFATE ION, Sortase B | Authors: | Jacobitz, A.W, Sawaya, M.R, Yi, S.W, Amer, B.R, Huang, G.L, Nguyen, A.V, Jung, M.E, Clubb, R.T. | Deposit date: | 2013-06-26 | Release date: | 2014-02-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural and Computational Studies of the Staphylococcus aureus Sortase B-Substrate Complex Reveal a Substrate-stabilized Oxyanion Hole. J.Biol.Chem., 289, 2014
|
|
4U5I
| |
4LE4
| Crystal structure of PaGluc131A with cellotriose | Descriptor: | Beta-glucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Jiang, T, Chan, H.C, Huang, C.H, Ko, T.P, Huang, T.Y, Liu, J.R, Guo, R.T. | Deposit date: | 2013-06-25 | Release date: | 2013-09-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of a GH131 beta-Glucanase Catalytic Domain from Podospora anserina in Complex with Cellotriose To be Published
|
|
4LE3
| Crystal structure of a GH131 beta-glucanase catalytic domain from Podospora anserina | Descriptor: | Beta-glucanase | Authors: | Jiang, T, Chan, H.C, Huang, C.H, Ko, T.P, Huang, T.Y, Liu, J.R, Guo, R.T. | Deposit date: | 2013-06-25 | Release date: | 2013-09-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of a GH131 beta-Glucanase Catalytic Domain from Podospora anserina in Complex with Cellotriose To be Published
|
|
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
|
|
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
|
|
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
|
|
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
|
|