4H8E
 
 | |
2V6V
 | | The structure of the Bem1p PX domain | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BUD EMERGENCE PROTEIN 1 | | Authors: | Stahelin, R.V, Karathanassis, D, Murray, D, Williams, R.L, Cho, W. | | Deposit date: | 2007-07-21 | | Release date: | 2007-07-31 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Membrane Binding Analysis of the Phox Homology Domain of Bem1P: Basis of Phosphatidylinositol 4-Phosphate Specificity.
J.Biol.Chem., 282, 2007
|
|
8R7M
 | | CTX-M14 in complex with boric acid and 1,2-diol boric ester | | Descriptor: | BORIC ACID, Beta-lactamase, GLYCEROL, ... | | Authors: | Werner, N, Prester, A, Hinrichs, W, Perbandt, M, Betzel, C. | | Deposit date: | 2023-11-26 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the Beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification
To Be Published
|
|
1CLU
 | | H-RAS COMPLEXED WITH DIAMINOBENZOPHENONE-BETA,GAMMA-IMIDO-GTP | | Descriptor: | 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER, MAGNESIUM ION, TRANSFORMING PROTEIN P21/H-RAS-1 | | Authors: | Ahmadian, M.R, Zor, T, Vogt, D, Kabsch, W, Selinger, Z, Wittinghofer, A, Scheffzek, K. | | Deposit date: | 1999-05-03 | | Release date: | 1999-05-28 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Guanosine triphosphatase stimulation of oncogenic Ras mutants.
Proc.Natl.Acad.Sci.USA, 96, 1999
|
|
3S69
 | | Crystal structure of saxthrombin | | Descriptor: | CALCIUM ION, Thrombin-like enzyme defibrase | | Authors: | Huang, K, Zhao, W, Teng, M, Niu, L. | | Deposit date: | 2011-05-25 | | Release date: | 2012-05-23 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structure of saxthrombin, a thrombin-like enzyme from Gloydius saxatilis.
Acta Crystallogr.,Sect.F, 67, 2011
|
|
2EO0
 | |
2V4E
 | | A non-cytotoxic DsRed variant for whole-cell labeling | | Descriptor: | RED FLUORESCENT PROTEIN DRFP583 | | Authors: | Strack, R.L, Strongin, D.E, Bhattacharyya, D, Tao, W, Berman, A, Broxmeyer, H.E, Keenan, R.J, Glick, B.S. | | Deposit date: | 2008-09-20 | | Release date: | 2008-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A Noncytotoxic Dsred Variant for Whole-Cell Labeling.
Nat.Methods, 5, 2008
|
|
8QPR
 | | SARS-CoV-2 S protein bound to human neutralising antibody UZGENT_G5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG heavy chain - FAB, ... | | Authors: | Remaut, H, Reiter, D, Vandenkerckhove, L, Acar, D.D, Witkowski, W, Gerlo, S. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Integrating artificial intelligence-based epitope prediction in a SARS-CoV-2 antibody discovery pipeline: caution is warranted.
Ebiomedicine, 100, 2024
|
|
4PIO
 | | Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine and SAH | | Descriptor: | CHLORIDE ION, Histidine-specific methyltransferase EgtD, MAGNESIUM ION, ... | | Authors: | Vit, A, Seebeck, F.P, Blankenfeldt, W. | | Deposit date: | 2014-05-09 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.506 Å) | | Cite: | Ergothioneine Biosynthetic Methyltransferase EgtD Reveals the Structural Basis of Aromatic Amino Acid Betaine Biosynthesis.
Chembiochem, 16, 2015
|
|
2V10
 | | Crystal Structure of Renin with Inhibitor 9 | | Descriptor: | (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE, RENIN | | Authors: | Rahuel, J, Rasetti, V, Maibaum, J, Rueger, H, Goschke, R, Cohen, N.C, Stutz, S, Cumin, F, Fuhrer, W, Wood, J.M, Grutter, M.G. | | Deposit date: | 2007-05-21 | | Release date: | 2007-07-03 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
|
|
1CFS
 | | ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-UNRELATED PEPTIDE | | Descriptor: | PROTEIN (ANTIGEN BOUND PEPTIDE), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN)), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN)) | | Authors: | Keitel, T, Kramer, A, Wessner, H, Scholz, C, Schneider-Mergener, J, Hoehne, W. | | Deposit date: | 1999-03-19 | | Release date: | 1999-03-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystallographic analysis of anti-p24 (HIV-1) monoclonal antibody cross-reactivity and polyspecificity.
Cell(Cambridge,Mass.), 91, 1997
|
|
2ALV
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | Deposit date: | 2005-08-08 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
|
|
4PDO
 | |
2AMS
 | | Structure of the oxidized Hipip from thermochromatium tepidum at 1.4 angstrom resolution | | Descriptor: | GLYCEROL, High potential iron-sulfur protein, IRON/SULFUR CLUSTER, ... | | Authors: | Hunsicker-Wang, L.M, Han, W, Stout, C.D, Noodleman, L, Fee, J.A. | | Deposit date: | 2005-08-10 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Geometric factors determine, in part, the electronic state of the 4Fe-4S cluster of Hipip from thermochromtium tepidum: a geomteric, crystallographic, and theoretical study.
To be Published
|
|
2XCF
 | | Crystal structure of HCV NS3 protease with a boronate inhibitor | | Descriptor: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | | Deposit date: | 2010-04-22 | | Release date: | 2010-06-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2AGP
 | | Fidelity of Dpo4: effect of metal ions, nucleotide selection and pyrophosphorolysis | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*(DOC)-3'), ... | | Authors: | Ling, H, Yang, W. | | Deposit date: | 2005-07-27 | | Release date: | 2005-09-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Fidelity of Dpo4: effect of metal ions, nucleotide selection and pyrophosphorolysis.
Embo J., 24, 2005
|
|
2AHG
 | | Unsaturated glucuronyl hydrolase mutant D88N with dGlcA-GalNAc | | Descriptor: | 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, unsaturated glucuronyl hydrolase | | Authors: | Itoh, T, Hashimoto, W, Mikami, B, Murata, K. | | Deposit date: | 2005-07-28 | | Release date: | 2006-08-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Unsaturated Glucuronyl Hydrolase Complexed with Substrate: MOLECULAR INSIGHTS INTO ITS CATALYTIC REACTION MECHANISM
J.Biol.Chem., 281, 2006
|
|
2AQU
 | | Structure of HIV-1 protease bound to atazanavir | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, HIV-1 Protease | | Authors: | Clemente, J.C, Coman, R.M, Thiaville, M.M, Janka, L.K, Jeung, J.A, Nukoolkarn, S, Govindasamy, L, Agbandje-McKenna, M, McKenna, R, Leelamanit, W, Goodenow, M.M, Dunn, B.M. | | Deposit date: | 2005-08-18 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Analysis of HIV-1 CRF_01 A/E protease inhibitor resistance: structural determinants for maintaining sensitivity and developing resistance to atazanavir.
Biochemistry, 45, 2006
|
|
8QAW
 | | Medicago truncatula HISN5 (IGPD) in complex with MN, IMD, EDO, FMT, GOL and TRS | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Witek, W, Ruszkowski, M. | | Deposit date: | 2023-08-23 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
Front Plant Sci, 15, 2024
|
|
8QAX
 | | Medicago truncatula HISN5 (IGPD) in complex with MN, FMT, GOL and TRS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, GLYCEROL, ... | | Authors: | Witek, W, Ruszkowski, M. | | Deposit date: | 2023-08-23 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
Front Plant Sci, 15, 2024
|
|
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
|
|
4JA8
 | | Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | | Deposit date: | 2013-02-18 | | Release date: | 2013-04-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Science, 340, 2013
|
|
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
|
|
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
|
|
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
|
|
