5O49
 
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5M2F
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | | Authors: | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | | Deposit date: | 2016-10-12 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.503 Å) | | Cite: | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008.
Chem. Biol. Interact., 276, 2017
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7BHS
 | | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHU
 | | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHW
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHR
 | | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHV
 | | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHT
 | | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.052 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHX
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7P1C
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin B | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Outer membrane protein assembly factor BamA, TRP-ASN-UX8-THR-LYS-ARG-PHE | | Authors: | Jakob, R.P, Modaresi, S.M, Hiller, S, Maier, T. | | Deposit date: | 2021-07-01 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutasynthetic Production and Antimicrobial Characterization of Darobactin Analogs.
Microbiol Spectr, 9, 2021
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6Y2K
 | | Crystal structure of beta-galactosidase from the psychrophilic Marinomonas ef1 | | Descriptor: | CHLORIDE ION, GLYCEROL, beta-galactosidase | | Authors: | Mangiagalli, M, Lapi, M, Maione, S, Orlando, M, Brocca, S, Pesce, A, Barbiroli, A, Pucciarelli, S, Camilloni, C, Lotti, M. | | Deposit date: | 2020-02-16 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The co-existence of cold activity and thermal stability in an Antarctic GH42 beta-galactosidase relies on its hexameric quaternary arrangement.
Febs J., 288, 2021
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7QFU
 | | Crystal Structure of AtlA catalytic domain from Enterococcus feacalis | | Descriptor: | GLYCEROL, Peptidoglycan hydrolase | | Authors: | Zamboni, V, Barelier, S, Dixon, R, Galley, N, Ghanem, A, Cahuzac, H, Salamaga, B, Davis, P.J, Mesnage, S, Vincent, F. | | Deposit date: | 2021-12-06 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis for substrate recognition and septum cleavage by AtlA, the major N-acetylglucosaminidase of Enterococcus faecalis.
J.Biol.Chem., 298, 2022
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8STX
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7S2H
 | | Crystal structure of Trypanosoma cruzi glucokinase in the apo form (open conformation) | | Descriptor: | CITRATE ANION, Glucokinase 1, putative, ... | | Authors: | Kearns, S.P, Daneshian, L, Swartz, P.D, Carey, S.M, Chruszcz, M, D'Antonio, E.L. | | Deposit date: | 2021-09-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Trypanosoma cruzi glucokinase in the apo form (open conformation)
To Be Published
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6XJ5
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7AK9
 | | Structure of Salmonella TacT3 toxin bound to TacA3 antitoxin C-terminal peptide | | Descriptor: | ABC transporter, Acetyltransferase, DEPHOSPHO COENZYME A | | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | | Deposit date: | 2020-09-30 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing.
Nat.Chem.Biol., 17, 2021
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7AK7
 | | Structure of Salmonella TacT2 toxin bound to TacA2 antitoxin | | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, CHLORIDE ION, ... | | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | | Deposit date: | 2020-09-30 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing.
Nat.Chem.Biol., 17, 2021
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7AK8
 | | Structure of Salmonella TacT1 toxin bound to TacA1 antitoxin C-terminal peptide | | Descriptor: | ACETYL COENZYME *A, GCN5 family acetyltransferase, GLYCEROL, ... | | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S, Hare, S.A. | | Deposit date: | 2020-09-30 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing.
Nat.Chem.Biol., 17, 2021
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6ZMX
 | | Crystal structure of hemoglobin from turkey (Meleagiris gallopova) crystallized in orthorhombic form at 1.4 Angstrom resolution | | Descriptor: | Hemoglobin beta chain, Hemoglobin subunit alpha-A, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Pandian, R, Shobana, N, Sundaresan, S.S, Sayed, Y, Ponnuswamy, M.N. | | Deposit date: | 2020-07-04 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.389 Å) | | Cite: | Structural studies of hemoglobin from two flightless birds, ostrich and turkey: insights into their differing oxygen-binding properties.
Acta Crystallogr D Struct Biol, 77, 2021
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6ZMY
 | | Crystal structure of hemoglobin from turkey (Meleagiris gallopova) crystallized in monoclinic form at 1.66 Angstrom resolution | | Descriptor: | Hemoglobin beta chain, Hemoglobin subunit alpha-A, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pandian, R, Shobana, N, Sundaresan, S.S, Thangaraj, V, Sayed, Y, Ponnuswamy, M.N. | | Deposit date: | 2020-07-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Structural studies of hemoglobin from two flightless birds, ostrich and turkey: insights into their differing oxygen-binding properties.
Acta Crystallogr D Struct Biol, 77, 2021
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6U07
 | | Computational Stabilization of T Cell Receptor Constant Domains | | Descriptor: | MAGNESIUM ION, Stabilized T cell receptor constant domain (Calpha), Stabilized T cell receptor constant domain (Cbeta) | | Authors: | Froning, K, Maguire, J, Sereno, A, Huang, F, Chang, S, Weichert, K, Frommelt, A.J, Dong, J, Wu, X, Austin, H, Conner, E.M, Fitchett, J.R, Heng, A.R, Balasubramaniam, D, Hilgers, M.T, Kuhlman, B, Demarest, S.J. | | Deposit date: | 2019-08-13 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Computational stabilization of T cell receptors allows pairing with antibodies to form bispecifics.
Nat Commun, 11, 2020
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8SNP
 | | Crystal structure of mouse Netrin-1 in complex with samarium ions | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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, ... | | Authors: | Heide, F, Legare, S, Stetefeld, J. | | Deposit date: | 2023-04-27 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Investigating the structural and functional roles of calcium binding in Netrin-1
To Be Published
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5N3W
 | | Crystal structure of LTA4H bound to a selective inhibitor against LTB4 generation | | Descriptor: | 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol, ACETATE ION, IMIDAZOLE, ... | | Authors: | Wong, C.T, Low, C.M, Snelgrove, R.J, Hare, S.A. | | Deposit date: | 2017-02-09 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The development of novel LTA4H modulators to selectively target LTB4 generation.
Sci Rep, 7, 2017
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8PAQ
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4ZER
 | | Crystal structure of the Onc112 antimicrobial peptide bound to the Thermus thermophilus 70S ribosome | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 16s ribosomal RNA, 23s ribosomal RNA, ... | | Authors: | Seefeldt, A.C, Nguyen, F, Antunes, S, Perebaskine, N, Graf, M, Arenz, S, Inampudi, K.K, Douat, C, Guichard, G, Wilson, D.N, Innis, C.A. | | Deposit date: | 2015-04-20 | | Release date: | 2015-05-20 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The proline-rich antimicrobial peptide Onc112 inhibits translation by blocking and destabilizing the initiation complex.
Nat.Struct.Mol.Biol., 22, 2015
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