7BV9
 
 | | The NMR structure of the BEN domain from human NAC1 | | Descriptor: | Nucleus accumbens-associated protein 1 | | Authors: | Nagata, T, Kobayashi, N, Nakayama, N, Obayashi, E, Urano, T. | | Deposit date: | 2020-04-09 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Nucleus Accumbens-Associated Protein 1 Binds DNA Directly through the BEN Domain in a Sequence-Specific Manner.
Biomedicines, 8, 2020
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5KXA
 | | Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid, CALCIUM ION, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2016-07-20 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis.
J. Pharmacol. Exp. Ther., 360, 2017
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5NQZ
 | | Structure of a fHbp(V1.1):PorA(P1.16) chimera. Fusion at fHbp position 309. | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Factor H binding protein,Major outer membrane protein P.IA,Factor H binding protein, ... | | Authors: | Johnson, S, Hollingshead, S, Lea, S.M, Tang, C.M. | | Deposit date: | 2017-04-21 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-based design of chimeric antigens for multivalent protein vaccines.
Nat Commun, 9, 2018
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5NGT
 | | Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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7C6F
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in an open state | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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5CVF
 | | Crystal Structure of CK2alpha with Compound 5 bound | | Descriptor: | 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-26 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
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7NL2
 | | Structure of Xyn11 from Pseudothermotoga thermarum | | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-xylanase, GLYCEROL | | Authors: | Jimenez-Ortega, E, Sanz-Aparicio, J. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Phylogenetic, functional and structural characterization of a GH10 xylanase active at extreme conditions of temperature and alkalinity
Comput Struct Biotechnol J, 19, 2021
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6RBR
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6H0E
 | | FAB dmCBTAU-22.1 IN COMPLEX WITH TAU PEPTIDE V1088-23 | | Descriptor: | GLYCEROL, HUMAN FAB ANTIBODY FRAGMENT OF dmCBTAU-22.1, Microtubule-associated protein tau | | Authors: | Juraszek, J, Steinbacher, S. | | Deposit date: | 2018-07-09 | | Release date: | 2018-07-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enhancement of therapeutic potential of a naturally occurring human antibody targeting a phosphorylated Ser422containing epitope on pathological tau.
Acta Neuropathol Commun, 6, 2018
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5L6X
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6WLE
 | | Crystal structure of the Zeitlupe light-state mimic G46A | | Descriptor: | 1,2-ETHANEDIOL, Adagio protein 1, FLAVIN MONONUCLEOTIDE | | Authors: | Zoltowski, B, Green, R. | | Deposit date: | 2020-04-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Steric and Electronic Interactions at Gln154 in ZEITLUPE Induce Reorganization of the LOV Domain Dimer Interface.
Biochemistry, 60, 2021
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5AJQ
 | | Human LOK (STK10) in complex with Bosutinib | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Pinkas, D.M, Krojer, T, Kopec, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stk10 with Bosutinib
To be Published
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9ETQ
 | | Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB) | | Descriptor: | 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M. | | Deposit date: | 2024-03-26 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of 6-Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4-dihydroquinoxalin-6-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor.
J.Med.Chem., 67, 2024
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6WLP
 | | Crystal Structure of the ZTL light-state mimic G46S | | Descriptor: | 1,2-ETHANEDIOL, Adagio protein 1, FLAVIN MONONUCLEOTIDE | | Authors: | Zoltowski, B, Green, R. | | Deposit date: | 2020-04-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Steric and Electronic Interactions at Gln154 in ZEITLUPE Induce Reorganization of the LOV Domain Dimer Interface.
Biochemistry, 60, 2021
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8UN3
 | | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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5UKY
 | | DHp domain of PhoR of M. tuberculosis - native data | | Descriptor: | 1,2-ETHANEDIOL, ATP-binding protein, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wang, S. | | Deposit date: | 2017-01-23 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Asymmetric Structure of the Dimerization Domain of PhoR, a Sensor Kinase Important for the Virulence of Mycobacterium tuberculosis.
ACS Omega, 2, 2017
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6U22
 | | Crystal structure of SFTI-triazole inhibitor in complex with beta-trypsin | | Descriptor: | 1-methyl-1H-1,2,3-triazole, CALCIUM ION, Cationic trypsin, ... | | Authors: | White, A.M, King, G.J, Durek, T, Craik, D.J. | | Deposit date: | 2019-08-19 | | Release date: | 2020-07-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5NN2
 | | The structure of the polo-box domain (PBD) of Plk1 in complex with Z228588490 | | Descriptor: | (3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid, Serine/threonine-protein kinase PLK1 | | Authors: | Kunciw, D.L, Rossmann, M, Stokes, J.E, De Fusco, C, Spring, D.R, Hyvonen, M. | | Deposit date: | 2017-04-07 | | Release date: | 2018-02-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | A fragment-based approach to developing inhibitors of the cryptic pocket of the Polo-Like Kinase 1 Polo-Box Domain.
To Be Published
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8IAR
 | | Respiratory complex CIII2, focus-refined of type I, Wild type mouse under thermoneutral temperature | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | | Authors: | Shin, Y.-C, Liao, M. | | Deposit date: | 2023-02-09 | | Release date: | 2024-09-18 | | Last modified: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of respiratory complex adaptation to cold temperatures.
Cell, 187, 2024
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6RBX
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8IB7
 | | Respiratory complex CIII2, focus-refined of type IA, Wild type mouse under cold temperature | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | | Authors: | Shin, Y.-C, Liao, M. | | Deposit date: | 2023-02-09 | | Release date: | 2024-09-18 | | Last modified: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of respiratory complex adaptation to cold temperatures.
Cell, 187, 2024
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6BN3
 | | CTX-M-151 class A extended-spectrum beta-lactamase apo crystal structure at 1.3 Angstrom resolution | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase | | Authors: | Power, P, Ghiglione, B, Rodriguez, M.M, Gutkind, G, Ishii, Y, Bonomo, R.A, Klinke, S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-11-21 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.278 Å) | | Cite: | Structural and Biochemical Characterization of the Novel CTX-M-151 Extended-Spectrum beta-Lactamase and Its Inhibition by Avibactam.
Antimicrob.Agents Chemother., 65, 2021
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8S76
 | | Soluble epoxide hydrolase in complex with PROTAC JSF67 | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kumar, A, Schoenfeld, J, Hiesinger, K, Lillich, F, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-12 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Based Design of PROTACS for the Degradation of Soluble Epoxide Hydrolase.
J.Med.Chem., 68, 2025
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8IBG
 | | Respiratory complex CIII2, focus-refined of type II, Wild type mouse under cold temperature | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | | Authors: | Shin, Y.-C, Liao, M. | | Deposit date: | 2023-02-10 | | Release date: | 2024-09-18 | | Last modified: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of respiratory complex adaptation to cold temperatures.
Cell, 187, 2024
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5AOB
 | | The structure of a novel thermophilic esterase from the Planctomycetes species, Thermogutta terrifontis, Est2-butyrate bound | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sayer, C, Szabo, Z, Isupov, M.N, Ingham, C, Littlechild, J.A. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The Structure of a Novel Thermophilic Esterase from the Planctomycetes Species, Thermogutta Terrifontis Reveals an Open Active Site due to a Minimal 'CAP' Domain.
Front.Microbiol., 6, 2015
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