6O8K
 
 | | Crystal Structure of apo and reduced Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus. | | Descriptor: | GLYCEROL, SULFATE ION, Transcriptional regulator, ... | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2019-03-11 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
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6LTG
 | | Crystal structure of the Fab fragment of murine monoclonal antibody OHV-3 against Human herpesvirus 6B | | Descriptor: | MAGNESIUM ION, antibody Fab fragment H-chain, antibody Fab fragment L-chain | | Authors: | Nishimura, M, Novita, B.D, Kato, T, Tjan, L.H, Wang, B, Wakata, A, Poetranto, A.L, Kawabata, A, Tang, H, Aoshi, T, Mori, Y. | | Deposit date: | 2020-01-22 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for the interaction of human herpesvirus 6B tetrameric glycoprotein complex with the cellular receptor, human CD134.
Plos Pathog., 16, 2020
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7P27
 | | NMR solution structure of Chikungunya virus macro domain | | Descriptor: | Polyprotein P1234 | | Authors: | Lykouras, M.V, Tsika, A.C, Papageorgiou, N, Canard, B, Coutard, B, Bentrop, D, Spyroulias, G.A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-13 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
J.Mol.Biol., 434, 2022
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8B4F
 | | Crystal structure of human cathepsin L forming a thiohemiacetal with N-Boc-2-aminoacetaldehyde | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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6OT7
 | | Bimetallic dodecameric cage design 3 (BMC3) from cytochrome cb562 | | Descriptor: | ACETOHYDROXAMIC ACID, FE (III) ION, HEME C, ... | | Authors: | Golub, E, Esselborn, J, Bailey, J.B, Tezcan, F.A. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Constructing protein polyhedra via orthogonal chemical interactions.
Nature, 578, 2020
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7MDC
 | | Full-length wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Velilla, J.A, Volpe, M.R, Gaudet, R. | | Deposit date: | 2021-04-03 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A small molecule inhibitor prevents gut bacterial genotoxin production.
Nat.Chem.Biol., 19, 2023
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7P2W
 | | E.coli GyrB24 with inhibitor LMD92 (EBL2682) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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8DMD
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6LY8
 | | V/A-ATPase from Thermus thermophilus, the soluble domain, including V1, d, two EG stalks, and N-terminal domain of a-subunit. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase alpha chain, V-type ATP synthase beta chain, ... | | Authors: | Kishikawa, J, Nakanishi, A, Furuta, A, Kato, T, Namba, K, Tamakoshi, M, Mitsuoka, K, Yokoyama, K. | | Deposit date: | 2020-02-13 | | Release date: | 2020-09-09 | | Last modified: | 2020-09-30 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanical inhibition of isolated V o from V/A-ATPase for proton conductance.
Elife, 9, 2020
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7P2M
 | | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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6OCO
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6OXO
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-91 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXP
 | | HIV-1 Protease NL4-3 WT in Complex with UMass3 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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8DY1
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7P5D
 | | Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) mutant (serine 317 and 319 to alanine) | | Descriptor: | Variant surface glycoprotein, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Gkeka, A, Aresta-Branco, F, Stebbins, C.E, Papavasiliou, F.N. | | Deposit date: | 2021-07-14 | | Release date: | 2022-07-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Immunodominant surface epitopes power immune evasion in the African trypanosome.
Cell Rep, 42, 2023
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8BLO
 | | Human Urea Transporter UT-A (N-Terminal Domain Model) | | Descriptor: | Lauryl Maltose Neopentyl Glycol, Urea transporter 2, di-heneicosanoyl phosphatidyl choline | | Authors: | Chi, G, Pike, A.C.W, Maclean, E.M, Mukhopadhyay, S.M.M, Bohstedt, T, Scacioc, A, Wang, D, McKinley, G, Fernandez-Cid, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Burgess-Brown, N.A, van Putte, W, Duerr, K. | | Deposit date: | 2022-11-10 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural characterization of human urea transporters UT-A and UT-B and their inhibition.
Sci Adv, 9, 2023
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7NFU
 | | Crystal structure of C-terminally truncated Geobacillus thermoleovorans nucleoid occlusion protein Noc | | Descriptor: | GLYCEROL, Nucleoid occlusion protein, SULFATE ION | | Authors: | Jalal, A.S.B, Tran, N.T, Wu, L.J, Ramakrishnan, K, Rejzek, M, Stevenson, C.E.M, Lawson, D.M, Errington, J, Le, T.B.K. | | Deposit date: | 2021-02-07 | | Release date: | 2021-02-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | CTP regulates membrane-binding activity of the nucleoid occlusion protein Noc.
Mol.Cell, 81, 2021
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6OPA
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8EC9
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6TXR
 | | Structural insights into cubane-modified aptamer recognition of a malaria biomarker | | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ... | | Authors: | Cheung, Y, Roethlisberger, P, Mechaly, A, Weber, P, Wong, A, Lo, Y, Haouz, A, Savage, P, Hollenstein, M, Tanner, J. | | Deposit date: | 2020-01-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Evolution of abiotic cubane chemistries in a nucleic acid aptamer allows selective recognition of a malaria biomarker.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6OHG
 | | Structure of Plasmodium falciparum vaccine candidate Pfs230D1M in complex with the Fab of a transmission blocking antibody | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 4F12 Heavy chain, ... | | Authors: | Garboczi, D.N, Singh, K, Gittis, A.G. | | Deposit date: | 2019-04-05 | | Release date: | 2020-06-17 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.385 Å) | | Cite: | Structure and function of a malaria transmission blocking vaccine targeting Pfs230 and Pfs230-Pfs48/45 proteins.
Commun Biol, 3, 2020
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7P5A
 | | Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) mutant (serine 317 to alanine), single O-linked glycosylated at Ser319 | | Descriptor: | Variant surface glycoprotein, alpha-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Gkeka, A, Aresta-Branco, F, Stebbins, C.E, Papavasiliou, F.N. | | Deposit date: | 2021-07-14 | | Release date: | 2022-07-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Immunodominant surface epitopes power immune evasion in the African trypanosome.
Cell Rep, 42, 2023
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6OJD
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6OJR
 | | Crystal structure of Sphingomonas paucimobilis TMY1009 apo-LsdA | | Descriptor: | GLYCEROL, Lignostilbene-alpha,beta-dioxygenase isozyme I, MAGNESIUM ION | | Authors: | Kuatsjah, E, Verstraete, M.M, Kobylarz, M.J, Liu, A.K.N, Murphy, M.E.P, Eltis, L.D. | | Deposit date: | 2019-04-12 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of functionally important residues and structural features in a bacterial lignostilbene dioxygenase.
J.Biol.Chem., 294, 2019
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7NFV
 | | Structure of SARS-CoV-2 Papain-like protease PLpro | | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | | Deposit date: | 2021-02-07 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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