6TFP
 
 | | BTK in complex with LOU064, a potent and highly selective covalent inhibitor | | Descriptor: | SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide | | Authors: | Scheufler, C, Hinniger, A, Gutmann, S. | | Deposit date: | 2019-11-14 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 63, 2020
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5Z42
 | | Aquifex aeolicus MutL endonuclease domain with three zinc ions. | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, DNA mismatch repair protein MutL, ... | | Authors: | Fukui, K, Yano, T. | | Deposit date: | 2018-01-10 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Multiple zinc ions maintain the open conformation of the catalytic site in the DNA mismatch repair endonuclease MutL from Aquifex aeolicus
FEBS Lett., 592, 2018
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6CAW
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4KLI
 | | DNA polymerase beta matched product complex with Mg2+, 90 s | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*GP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Freudenthal, B.D, Beard, W.A, Shock, D.D, Wilson, S.H. | | Deposit date: | 2013-05-07 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Observing a DNA polymerase choose right from wrong.
Cell(Cambridge,Mass.), 154, 2013
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6CSF
 | | Crystal structure of sodium/alanine symporter AgcS with D-alanine bound | | Descriptor: | D-ALANINE, Monoclonal antibody FAB heavy chain, Monoclonal antibody FAB light chain, ... | | Authors: | Ma, J, Reyes, F.E, Gonen, T. | | Deposit date: | 2018-03-20 | | Release date: | 2019-01-30 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for substrate binding and specificity of a sodium-alanine symporter AgcS.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5ZP9
 | | Copper amine oxidase from Arthrobacter globiformis anaerobically reduced by ethylamine at pH 6 at 283 K (1) | | Descriptor: | COPPER (II) ION, Phenylethylamine oxidase, SODIUM ION | | Authors: | Murakawa, T, Baba, S, Kawano, Y, Hayashi, H, Yano, T, Tanizawa, K, Kumasaka, T, Yamamoto, M, Okajima, T. | | Deposit date: | 2018-04-16 | | Release date: | 2018-12-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | In crystallothermodynamic analysis of conformational change of the topaquinone cofactor in bacterial copper amine oxidase.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5FAW
 | | T502A mutant of choline TMA-lyase | | Descriptor: | CHOLINE ION, Choline trimethylamine-lyase, MALONATE ION, ... | | Authors: | Funk, M.A, Drennan, C.L. | | Deposit date: | 2015-12-12 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | Molecular Basis of C-N Bond Cleavage by the Glycyl Radical Enzyme Choline Trimethylamine-Lyase.
Cell Chem Biol, 23, 2016
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5DXD
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6RX8
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5WQM
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5E56
 | | Crystal structure of mouse CTLA-4 | | Descriptor: | Cytotoxic T-lymphocyte protein 4, SODIUM ION | | Authors: | Fedorov, A.A, Fedorov, E.V, SAMANTA, D, Bonanno, J.B, Almo, S.C. | | Deposit date: | 2015-10-07 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Crystal structure of mouse CTLA-4
To Be Published
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5WDR
 | | Choanoflagellate Salpingoeca rosetta Ras with GMP-PNP | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ras protein, ... | | Authors: | Kondo, Y, Gee, C.L, Kuriyan, J. | | Deposit date: | 2017-07-05 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Deconstruction of the Ras switching cycle through saturation mutagenesis.
Elife, 6, 2017
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6S7X
 | | dARC1 capsid domain dimer, orthorhombic form at 1.7 Angstrom | | Descriptor: | Activity-regulated cytoskeleton associated protein 1, CHLORIDE ION, SODIUM ION | | Authors: | Cottee, M.A, Taylor, I.A. | | Deposit date: | 2019-07-07 | | Release date: | 2020-01-15 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure ofDrosophila melanogasterARC1 reveals a repurposed molecule with characteristics of retroviral Gag.
Sci Adv, 6, 2020
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5WUC
 | | Structural basis for conductance through TRIC cation channels | | Descriptor: | SODIUM ION, Uncharacterized protein | | Authors: | Su, M, Gao, F, Mao, Y, Li, D.L, Guo, Y.Z, Wang, X.H, Bruni, R, Kloss, B, Hendrickson, W.A, Chen, Y.H, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2016-12-17 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for conductance through TRIC cation channels.
Nat Commun, 8, 2017
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6AWU
 | | Structure of PR 10 Allergen Ara h 8.01 in complex with caffeic acid | | Descriptor: | Ara h 8 allergen, CAFFEIC ACID, CHLORIDE ION, ... | | Authors: | Offermann, L.R, McBride, J, Perdue, M, Hurlburt, B.K, Maleki, S.J, Pote, S.S, Chruszcz, M. | | Deposit date: | 2017-09-06 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structure of PR-10 Allergen Ara h 8.01.
To Be Published
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6TOS
 | | Crystal structure of the Orexin-1 receptor in complex with GSK1059865 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6AWV
 | | Ara h 8.01 in complex with epicatechin | | Descriptor: | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, Ara h 8 allergen, BENZOIC ACID, ... | | Authors: | Offermann, L.R, Perdue, M, McBride, J, Hurlburt, B.K, Maleki, S.J, Pote, S.S, Chruszcz, M. | | Deposit date: | 2017-09-06 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of PR-10 Allergen Ara h 8.01.
To Be Published
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5VP7
 | | Crystal structure of human KRAS G12A mutant in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, S, Long, B, Boris, G, Chen, A, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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6CLY
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6T3W
 | | Coxsackie B3 2C protein in complex with S-Fluoxetine | | Descriptor: | (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 2C protein, SODIUM ION, ... | | Authors: | El Kazzi, P, Papageorgiou, N, Ferron, F.P, Bauer, L, van Kuppeveld, F, Coutard, B. | | Deposit date: | 2019-10-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Fluoxetine targets an allosteric site in the enterovirus 2C AAA+ ATPase and stabilizes a ring-shaped hexameric complex.
Sci Adv, 8, 2022
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6T74
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8AX3
 | | Structure of recombinant human beta-glucocerebrosidase in complex with L-carbaxylosyl fluoride | | Descriptor: | (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2022-08-30 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases
To be published
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5VS2
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6CTJ
 | | Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCH3, beta, gamma dTTP analogue | | Descriptor: | 5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Batra, V.K, Wilson, S.H. | | Deposit date: | 2018-03-23 | | Release date: | 2018-06-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mapping Functional Substrate-Enzyme Interactions in the pol beta Active Site through Chemical Biology: Structural Responses to Acidity Modification of Incoming dNTPs.
Biochemistry, 57, 2018
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5EOU
 | | Pseudomonas aeruginosa PilM:PilN1-12 bound to ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | McCallum, M, Tammam, S, Robinson, H, Shah, M, Calmettes, C, Moraes, T, Burrows, L, Howell, L.P. | | Deposit date: | 2015-11-10 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | PilN Binding Modulates the Structure and Binding Partners of the Pseudomonas aeruginosa Type IVa Pilus Protein PilM.
J.Biol.Chem., 291, 2016
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