7AXC
 
 | | Crystal structure of the hPXR-LBD in complex with ferutinine | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Granell, M, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8QNF
 | | Crystal structure of the Condensation domain TomBC from the Tomaymycin non-ribosomal peptide synthetase | | Descriptor: | Condensation domain TomBC from the Tomaymycin non-ribosomal peptide synthetase, FORMIC ACID, GLYCEROL, ... | | Authors: | Karanth, M, Schmelz, S, Kirkpatrick, J, Krausze, J, Scrima, A, Carlomagno, T. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The specificity of intermodular recognition in a prototypical nonribosomal peptide synthetase depends on an adaptor domain.
Sci Adv, 10, 2024
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7AXJ
 | | Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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1WRB
 | | Crystal structure of the N-terminal RecA-like domain of DjVLGB, a pranarian Vasa-like RNA helicase | | Descriptor: | DjVLGB, SULFATE ION | | Authors: | Kurimoto, K, Muto, Y, Obayashi, N, Terada, T, Shirouzu, M, Yabuki, T, Aoki, M, Seki, E, Matsuda, T, Kigawa, T, Okumura, H, Tanaka, A, Shibata, N, Kashikawa, M, Agata, K, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-10-14 | | Release date: | 2005-04-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the N-terminal RecA-like domain of a DEAD-box RNA helicase, the Dugesia japonica vasa-like gene B protein
J.Struct.Biol., 150, 2005
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1WD5
 | | Crystal structure of TT1426 from Thermus thermophilus HB8 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, hypothetical protein TT1426 | | Authors: | Shibata, R, Kukimoto-Niino, M, Murayama, K, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-05-11 | | Release date: | 2004-11-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a predicted phosphoribosyltransferase (TT1426) from Thermus thermophilus HB8 at 2.01 A resolution
Protein Sci., 14, 2005
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3LVZ
 | | New refinement of the crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | | Descriptor: | Blr6230 protein, ZINC ION | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Stoczko, M, Rossolini, G.M, Mangani, S. | | Deposit date: | 2010-02-23 | | Release date: | 2011-01-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob.Agents Chemother., 54, 2010
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7B30
 | | MST3 in complex with compound G-5555 | | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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1IBH
 | | X-RAY 3D STRUCTURE OF P.LEIOGNATHI CU,ZN SOD MUTANT M41I | | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Stroppolo, M.E, Pesce, A, D'Orazio, M, O'Neill, P, Bordo, D, Rosano, C, Milani, M, Battistoni, A, Bolognesi, M, Desideri, A. | | Deposit date: | 2001-03-28 | | Release date: | 2001-05-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Single mutations at the subunit interface modulate copper reactivity in Photobacterium leiognathi Cu,Zn superoxide dismutase.
J.Mol.Biol., 308, 2001
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7B35
 | | MST3 in complex with compound MRIA13 | | Descriptor: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.40005136 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.427 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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1IBB
 | | X-RAY 3D STRUCTURE OF P.LEIOGNATHI CU,ZN SOD MUTANT W83F | | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Stroppolo, M.E, Pesce, A, D'Orazio, M, O'Neill, P, Bordo, D, Rosano, C, Milani, M, Battistoni, A, Bolognesi, M, Desideri, A. | | Deposit date: | 2001-03-28 | | Release date: | 2001-05-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Single mutations at the subunit interface modulate copper reactivity in Photobacterium leiognathi Cu,Zn superoxide dismutase.
J.Mol.Biol., 308, 2001
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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1IBF
 | | X-RAY 3D STRUCTURE OF P.LEIOGNATHI CU,ZN SOD MUTANT V29G | | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Stroppolo, M.E, Pesce, A, D'Orazio, M, O'Neill, P, Bordo, D, Rosano, C, Milani, M, Battistoni, A, Bolognesi, M, Desideri, A. | | Deposit date: | 2001-03-28 | | Release date: | 2001-05-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Single mutations at the subunit interface modulate copper reactivity in Photobacterium leiognathi Cu,Zn superoxide dismutase.
J.Mol.Biol., 308, 2001
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIF
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIH
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.374 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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5FT1
 | | Crystal structure of gp37(Dip) from bacteriophage phiKZ bound to RNase E of Pseudomonas aeruginosa | | Descriptor: | GP37, RIBONUCLEASE E | | Authors: | Van den Bossche, A, Hardwick, S.W, Ceyssens, P.J, Hendrix, H, Voet, M, Dendooven, T, Bandyra, K.J, De Maeyer, M, Aertsen, A, Noben, J.P, Luisi, B.F, Lavigne, R. | | Deposit date: | 2016-01-08 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural elucidation of a novel mechanism for the bacteriophage-based inhibition of the RNA degradosome.
Elife, 5, 2016
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1WZF
 | | Crystal Structure Of An Artificial Metalloprotein: Fe(10-COOH-Salophen)/Wild Type Heme oxygenase | | Descriptor: | GLYCEROL, Heme oxygenase, SULFATE ION, ... | | Authors: | Unno, M, Yokoi, N, Ueno, T, Watanabe, Y, Ikeda-Saito, M. | | Deposit date: | 2005-03-04 | | Release date: | 2006-02-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of metal cofactors activated by a protein-protein electron transfer system.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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5MMI
 | | Structure of the large subunit of the chloroplast ribosome | | Descriptor: | 23S ribosomal RNA, 4.5S ribosomal RNA, 50S ribosomal protein 6, ... | | Authors: | Bieri, P, Leibundgut, M, Saurer, M, Boehringer, D, Ban, N. | | Deposit date: | 2016-12-10 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | The complete structure of the chloroplast 70S ribosome in complex with translation factor pY.
EMBO J., 36, 2017
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7PNS
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-09-07 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7B36
 | | MST4 in complex with compound G-5555 | | Descriptor: | 1,2-ETHANEDIOL, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.10681081 Å) | | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
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5M81
 | | Translation initiation factor 4E in complex with (SP)-iPr-m7GppSpG mRNA 5' cap analog | | Descriptor: | Eukaryotic translation initiation factor 4E, GLYCEROL, [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Warminski, M, Nowak, E, Kowalska, J, Jemielity, J, Nowotny, M. | | Deposit date: | 2016-10-28 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Translation initiation factor 4E in complex with (SP)-iPr-m7GppSpG mRNA 5' cap analog
To Be Published
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5FX5
 | | Novel inhibitors of human rhinovirus 3C protease | | Descriptor: | GLYCEROL, RHINOVIRUS 3C PROTEASE, TETRAETHYLENE GLYCOL, ... | | Authors: | Kawatkar, S, Ek, M, Hoesch, V, Gagnon, M, Nilsson, E, Lister, T, Olsson, L, Patel, J, Yu, Q. | | Deposit date: | 2016-02-24 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Structure-Activity Relationships of Novel Inhibitors of Human Rhinovirus 3C Protease.
Bioorg.Med.Chem.Lett., 26, 2016
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7AXA
 | | Crystal structure of the hPXR-LBD in complex with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6SQB
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid | | Descriptor: | 3-(3-chlorophenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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