6SZD
 
 | | Hydrogenase-2 variant R479K - hydrogen reduced form | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE3-S4 CLUSTER, ... | | Authors: | Carr, S.B, Beaton, S.E, Evans, R.M, Armstrong, F.A. | | Deposit date: | 2019-10-02 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Hydrogen activation by NiFe-hydrogenases - consolidating the role of the pendant arginine.
To Be Published
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6SQT
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6SQZ
 | | Mouse dCTPase in complex with dCMPNPP | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, MAGNESIUM ION, dCTP pyrophosphatase 1 | | Authors: | Scaletti, E.R, Claesson, M, Helleday, H, Jemth, A.S, Stenmark, P. | | Deposit date: | 2019-09-04 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The First Structure of an Active Mammalian dCTPase and its Complexes With Substrate Analogs and Products.
J.Mol.Biol., 432, 2020
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6SSI
 | | Structure of the pentameric ligand-gated ion channel ELIC in complex with a PAM nanobody | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Ulens, C, Brams, M, Evans, G.L, Spurny, R, Govaerts, C, Pardon, E, Steyaert, J. | | Deposit date: | 2019-09-07 | | Release date: | 2020-02-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT 3 receptor via a common vestibule site.
Elife, 9, 2020
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5M1N
 | | Crystal structure of the large terminase nuclease from thermophilic phage G20c with bound Manganese | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, Phage terminase large subunit, ... | | Authors: | Xu, R.G, Jenkins, H.T, Chechik, M, Blagova, E.V, Greive, S.J, Antson, A.A. | | Deposit date: | 2016-10-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Viral genome packaging terminase cleaves DNA using the canonical RuvC-like two-metal catalysis mechanism.
Nucleic Acids Res., 45, 2017
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6SU3
 | | Crystal structure of the 48C12 heliorhodopsin in the violet form at pH 8.8 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 48C12 heliorhodopsin, EICOSANE, ... | | Authors: | Kovalev, K, Volkov, D, Astashkin, R, Alekseev, A, Gushchin, I, Gordeliy, V. | | Deposit date: | 2019-09-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High-resolution structural insights into the heliorhodopsin family.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6SUG
 | | Crystal structure of transthyretin in complex with 3-deoxytolcapone, a tolcapone analogue | | Descriptor: | 3-deoxytolcapone, Transthyretin | | Authors: | Loconte, V, Cianci, M, Menozzi, I, Sbravati, D, Sansone, F, Casnati, A, Berni, R. | | Deposit date: | 2019-09-14 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Interactions of tolcapone analogues as stabilizers of the amyloidogenic protein transthyretin.
Bioorg.Chem., 103, 2020
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5M3X
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6SUK
 | | Crystal structure of Neprilysin in complex with Omapatrilat. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cozier, G.E, Acharya, K.R, Sharma, U. | | Deposit date: | 2019-09-15 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme.
J.Med.Chem., 63, 2020
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6T1F
 | | Crystal structure of the C-terminally truncated chromosome-partitioning protein ParB from Caulobacter crescentus complexed to the centromeric parS site | | Descriptor: | Chromosome-partitioning protein ParB, DNA (5'-D(*GP*GP*AP*TP*GP*TP*TP*TP*CP*AP*CP*GP*TP*GP*AP*AP*AP*CP*AP*TP*CP*C)-3') | | Authors: | Jalal, A.S.B, Pastrana, C.L, Tran, N.T, Stevenson, C.E.M, Lawson, D.M, Moreno-Herrero, F, Le, T.B.K. | | Deposit date: | 2019-10-04 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A CTP-dependent gating mechanism enables ParB spreading on DNA.
Elife, 10, 2021
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6SJC
 | | Structure of T. thermophilus AspRS in Complex with 5'-O-(N-(L-aspartyl)-sulfamoyl)adenosine | | Descriptor: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2019-08-13 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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5M4U
 | | ORTHORHOMBIC COMPLEX STRUCTURE OF HUMAN PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') WITH THE INHIBITOR 4'-CARBOXY-6,8-CHLORO- FLAVONOL (FLC21) | | Descriptor: | 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Niefind, K, Bischoff, N, Yarmoluk, S.M, Bdzhola, V.G, Golub, A.G, Balanda, A.O, Prykhod'ko, A.O. | | Deposit date: | 2016-10-19 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor.
Pharmaceuticals, 10, 2017
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6SLN
 | | Structure of the RagAB peptide transporter | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-20 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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6SMZ
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6SUV
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5LYR
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-noeuromycin | | Descriptor: | (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-09-28 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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5LZI
 | | Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146 | | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Heggelund, J.E, Mackenzie, A, Krengel, U. | | Deposit date: | 2016-09-29 | | Release date: | 2017-05-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics.
Sci Rep, 7, 2017
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5M4I
 | | Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under high-salt conditions | | Descriptor: | 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Yarmoluk, S.M, Bdzhola, V.G, Golub, A.G, Balanda, A.O, Prykhod'ko, A.O. | | Deposit date: | 2016-10-18 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.218 Å) | | Cite: | Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed by Complex Structures with a Flavonol- and a Thieno[2,3-d]pyrimidine-Based Inhibitor.
Pharmaceuticals, 10, 2017
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5NRI
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5NRF
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i | | Descriptor: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine, Chitotriosidase-1, GLYCEROL | | Authors: | Mazur, M, Olczak, J, Olejniczak, S, Koralewski, R, Czestkowski, W, Jedrzejczak, A, Golab, J, Dzwonek, K, Dymek, B, Sklepkiewicz, P, Zagozdzon, A, Noonan, T, Mahboubi, K, Conway, B, Sheeler, R, Beckett, P, Hungerford, W.M, Podjarny, A, Mitschler, A, Cousido-Siah, A, Fadel, F, Golebiowski, A. | | Deposit date: | 2017-04-22 | | Release date: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (1.447 Å) | | Cite: | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
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6SXY
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6SYA
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6SY8
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5O1W
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5O38
 | | Human Brd2(BD2) mutant in free form | | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | | Deposit date: | 2017-05-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
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