1T6D
 
 | | MIRAS phasing of the Aquifex aeolicus Ppx/GppA phosphatase: crystal structure of the type II variant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, exopolyphosphatase | | Authors: | Kristensen, O, Laurberg, M, Liljas, A, Kastrup, J.S, Gajhede, M. | | Deposit date: | 2004-05-06 | | Release date: | 2004-08-03 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural characterization of the stringent response related exopolyphosphatase/guanosine pentaphosphate phosphohydrolase protein family
Biochemistry, 43, 2004
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8C0T
 | | NRS 1.2: Fluorescent Sensors for Imaging Interstitial Calcium | | Descriptor: | CALCIUM ION, SULFATE ION, mNeonGreen,Optimized Ratiometric Calcium Sensor | | Authors: | Basquin, J, Griesbeck, O, Valiente-Gabioud, A. | | Deposit date: | 2022-12-19 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Fluorescent sensors for imaging of interstitial calcium.
Nat Commun, 14, 2023
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8C3A
 | | Crystal structure of ailanthone bound to the Candida albicans 80S ribosome | | Descriptor: | 18S, 25S, 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose, ... | | Authors: | Kolosova, O, Zgadzay, Y, Yusupov, M. | | Deposit date: | 2022-12-23 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New crystal system to promote screening for new eukaryotic inhibitors
To Be Published
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8C3T
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8C8B
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48). | | Descriptor: | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8C8S
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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3DAI
 | | Crystal structure of the bromodomain of the human ATAD2 | | Descriptor: | ATPase family AAA domain-containing protein 2, CHLORIDE ION, SULFATE ION | | Authors: | Filippakopoulos, P, Keates, T, Picaud, S, Fedorov, O, Roos, A.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-29 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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8C8D
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8CCK
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1UBM
 | | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, ... | | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | | Deposit date: | 2003-04-04 | | Release date: | 2003-04-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen
J.Am.Chem.Soc., 124, 2002
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8CCL
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8CCJ
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8CCM
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8CEW
 | | Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1 | | Descriptor: | 6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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8CF0
 | | Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2 | | Descriptor: | 9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-02 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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1UDS
 | | Crystal structure of the tRNA processing enzyme RNase PH R126A mutant from Aquifex aeolicus | | Descriptor: | PHOSPHATE ION, Ribonuclease PH, SULFATE ION | | Authors: | Ishii, R, Nureki, O, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2003-05-02 | | Release date: | 2003-09-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of the tRNA Processing Enzyme RNase PH from Aquifex aeolicus
J.Biol.Chem., 278, 2003
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1UEV
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7HI8
 | | PanDDA analysis group deposition -- Crystal Structure of ground state model of human Brachyury | | Descriptor: | CADMIUM ION, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2024-09-20 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HI9
 | | PanDDA analysis group deposition of ground-state model of human Brachyury G177D variant | | Descriptor: | SODIUM ION, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2024-09-20 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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8CG9
 | | Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor | | Descriptor: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione, 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-02-03 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target.
Chem Sci, 15, 2024
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1UFW
 | | Solution structure of RNP domain in Synaptojanin 2 | | Descriptor: | Synaptojanin 2 | | Authors: | He, F, Muto, Y, Ushikoshi, R, Shirouzu, M, Terada, T, Kigawa, T, Inoue, M, Yabuki, T, Aoki, M, Seki, E, Matsuda, T, Hirota, H, Yoshida, M, Kobayashi, N, Tanaka, A, Osanai, T, Matsuo, Y, Ohara, O, Nagase, T, Kikuno, R, Nakayama, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2003-06-10 | | Release date: | 2003-12-10 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of RNP domain in Synaptojanin 2
To be Published
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9CMJ
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9CMN
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9CMU
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (L50F, E166V) in complex with ensitrelvir (ESV) | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Kovalevsky, A, Coates, L, Gerlits, O. | | Deposit date: | 2024-07-15 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Effects of SARS-CoV-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors.
J.Med.Chem., 2024
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9CMS
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (E166V) in complex with ensitrelvir (ESV) | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Kovalevsky, A, Coates, L, Gerlits, O. | | Deposit date: | 2024-07-15 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Effects of SARS-CoV-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors.
J.Med.Chem., 2024
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