7RN4
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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6R04
 | | T. cruzi FPPS | | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Thesis, 2019
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7REO
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6R08
 | | T. cruzi FPPS in complex with 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid | | Descriptor: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, Farnesyl diphosphate synthase, SULFATE ION, ... | | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Jahnke, W. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Thesis, 2019
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7ZG8
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6Z4I
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6DAT
 | | ETS1 in complex with synthetic SRR mimic | | Descriptor: | Protein C-ets-1, SULFATE ION, serine-rich region (SRR) peptide | | Authors: | Perez-Borrajero, C, Okon, M, Lin, C.S, Scheu, K, Murphy, M.E.P, Graves, B.J, McIntosh, L.P. | | Deposit date: | 2018-05-02 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35002637 Å) | | Cite: | The Biophysical Basis for Phosphorylation-Enhanced DNA-Binding Autoinhibition of the ETS1 Transcription Factor.
J. Mol. Biol., 431, 2019
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6Z4O
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6GUZ
 | | Ground state structure of Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich at room temperature | | Descriptor: | Archaerhodopsin-3, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Moraes, I, Judge, P.J, Bada Juarez, J.F, Vinals, J, Axford, D, Watts, A. | | Deposit date: | 2018-06-19 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Room temperature structure of the Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich
To Be Published
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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5W1C
 | | Crystal structure of MBP fused activation-induced cytidine deaminase (AID) in complex with cytidine | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, CALCIUM ION, DNA (5'-D(*CP*TP*GP*GP*CP*CP*TP*TP*GP*AP*AP*C)-3'), ... | | Authors: | Qiao, Q, Wang, L, Wu, H. | | Deposit date: | 2017-06-02 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | AID Recognizes Structured DNA for Class Switch Recombination.
Mol. Cell, 67, 2017
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5H62
 | | Structure of Transferase mutant-C23S,C199S | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Transferase, ... | | Authors: | Park, J.B, Yoo, Y, Kim, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins.
Nat Commun, 9, 2018
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6QU9
 | | Fab fragment of an antibody that inhibits polymerisation of alpha-1-antitrypsin | | Descriptor: | FAB 4B12 heavy chain, FAB 4B12 light chain, GLYCEROL, ... | | Authors: | Jagger, A.M, Heyer-Chauhan, N, Lomas, D.A, Irving, J.A. | | Deposit date: | 2019-02-26 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis for Z alpha 1 -antitrypsin polymerization in the liver.
Sci Adv, 6, 2020
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6IGX
 | | Crystal structure of human CAP-G in complex with CAP-H | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Condensin complex subunit 2, Condensin complex subunit 3 | | Authors: | Hara, K, Migita, T, Shimizu, K, Hashimoto, H. | | Deposit date: | 2018-09-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.995 Å) | | Cite: | Structural basis of HEAT-kleisin interactions in the human condensin I subcomplex.
Embo Rep., 20, 2019
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7R84
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5W1I
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6Z67
 | | FtsE structure of Streptococcus pneumoniae in complex with AMPPNP at 2.4 A resolution | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division ATP-binding protein FtsE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Alcorlo, M, Straume, D, Havarstein, L.S, Hermoso, j.A. | | Deposit date: | 2020-05-28 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Characterization of the Essential Cell Division Protein FtsE and Its Interaction with FtsX in Streptococcus pneumoniae.
Mbio, 11, 2020
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6IH7
 | | Crystal structure of a standalone versatile EAL protein from Vibrio cholerae O395 - 3',3'-cGAMP bound form | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, cyclic di nucleotide phoshodiesterase | | Authors: | Yadav, M, Pal, K, Sen, U. | | Deposit date: | 2018-09-28 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structures of c-di-GMP/cGAMP degrading phosphodiesterase VcEAL: identification of a novel conformational switch and its implication.
Biochem.J., 476, 2019
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7LB0
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6QUX
 | | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 | | Descriptor: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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6CNX
 | | Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-09 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Human Vaccinia-Related Kinase 1 (VRK1) bound to a N-propynyl-N-isopentil-dihydropteridine inhibitor
To Be Published
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6ZB2
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chung, C. | | Deposit date: | 2020-06-06 | | Release date: | 2020-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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6GFG
 | | Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-chiro inositol hexakisphosphate, Inositol-pentakisphosphate 2-kinase, ... | | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | | Deposit date: | 2018-04-30 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
J. Med. Chem., 61, 2018
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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6IGR
 | | Crystal structure of S9 peptidase (S514A mutant in inactive state) from Deinococcus radiodurans R1 | | Descriptor: | Acyl-peptide hydrolase, putative, GLYCEROL | | Authors: | Yadav, P, Gaur, N.K, Goyal, V.D, Kumar, A, Makde, R.D. | | Deposit date: | 2018-09-25 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Carboxypeptidase in prolyl oligopeptidase family: Unique enzyme activation and substrate-screening mechanisms.
J.Biol.Chem., 294, 2019
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