7AU1
 
 | | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) | | Descriptor: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-11-02 | | Release date: | 2021-08-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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6SYB
 | | Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | | Descriptor: | (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2019-09-27 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
To Be Published
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4WN5
 | | Crystal structure of the C-terminal Per-Arnt-Sim (PASb) of human HIF-3alpha9 bound to 18:1-1-monoacylglycerol | | Descriptor: | HEXAETHYLENE GLYCOL, Hypoxia-inducible factor 3-alpha, MONOVACCENIN, ... | | Authors: | Fala, A.M, Oliveira, J.F, Dias, S.M, Ambrosio, A.L. | | Deposit date: | 2014-10-10 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Unsaturated fatty acids as high-affinity ligands of the C-terminal Per-ARNT-Sim domain from the Hypoxia-inducible factor 3 alpha.
Sci Rep, 5, 2015
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7NC1
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6MSA
 | | Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors | | Descriptor: | 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Jakob, C.G. | | Deposit date: | 2018-10-16 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.
Bioorg. Med. Chem. Lett., 29, 2019
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8ELC
 | | Human JNK2 bound to covalent inhibitor YL2056 | | Descriptor: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide, Mitogen-activated protein kinase 9 | | Authors: | Li, L, Gurbani, D, Westover, K.D. | | Deposit date: | 2022-09-23 | | Release date: | 2023-06-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.072 Å) | | Cite: | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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9AUE
 | | Crystal structure of the holo form of GenB2 in complex with PMP | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 6'-epimerase, C-6' aminotransferase, ... | | Authors: | Oliveira, G.S, Bury, P.S, Huang, F, Li, Y, Araujo, N.C, Zhou, J, Sun, Y, Leeper, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2024-02-29 | | Release date: | 2024-09-11 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural and Functional Basis of GenB2 Isomerase Activity from Gentamicin Biosynthesis.
Acs Chem.Biol., 19, 2024
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9AU3
 | | Crystal structure of GenB2 in complex with G418 | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 6'-epimerase, C-6' aminotransferase, ... | | Authors: | De Oliveira, G.S, Bury, P.S, Huang, F, Li, Y, Araujo, N.C, Zhou, J, Sun, Y, Leeper, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2024-02-28 | | Release date: | 2024-09-11 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural and Functional Basis of GenB2 Isomerase Activity from Gentamicin Biosynthesis.
Acs Chem.Biol., 19, 2024
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1I3X
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7R0W
 | | 2.8 Angstrom cryo-EM structure of the dimeric cytochrome b6f-PetP complex from Synechocystis sp. PCC 6803 with natively bound lipids and plastoquinone molecules | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol, (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, ... | | Authors: | Farmer, D.F, Proctor, M.S, Malone, L.A, Swainsbury, D.P.K, Hawkings, F.R, Hitchcock, A, Johnson, M.P. | | Deposit date: | 2022-02-02 | | Release date: | 2022-07-06 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structures of the Synechocystis sp. PCC 6803 cytochrome b6f complex with and without the regulatory PetP subunit.
Biochem.J., 479, 2022
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6Y9N
 | | Crystal structure of Whirlin PDZ3_C-ter in complex with Myosin 15a C-terminal PDZ binding motif peptide | | Descriptor: | Unconventional myosin-XV, Whirlin | | Authors: | Zhu, Y, Delhommel, F, Haouz, A, Caillet-Saguy, C, Vaney, M, Mechaly, A.E, Wolff, N. | | Deposit date: | 2020-03-10 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Deciphering the Unexpected Binding Capacity of the Third PDZ Domain of Whirlin to Various Cochlear Hair Cell Partners.
J.Mol.Biol., 432, 2020
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7ZC0
 | | 4,6-alpha-glucanotransferase GtfC from Geobacillus 12AMOR1 | | Descriptor: | 4,6-alpha-Glucanotransferase, CALCIUM ION, GLYCEROL | | Authors: | Pijning, T, Dijkhuizen, L, Guskov, A, te Poele, E.M. | | Deposit date: | 2022-03-25 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of 4,6-alpha-Glucanotransferase GtfC-Delta C from Thermophilic Geobacillus 12AMOR1: Starch Transglycosylation in Non-Permuted GH70 Enzymes.
J.Agric.Food Chem., 70, 2022
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1I3Y
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6SX9
 | | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | | Descriptor: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2019-09-25 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
To Be Published
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8ZM8
 | | Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 | | Descriptor: | 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, BRD4_HUMAN | | Authors: | Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2024-05-22 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
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5AP2
 | | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE | | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | | Deposit date: | 2015-09-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
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8ZMB
 | | Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195 | | Descriptor: | 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one, BRD4_HUMAN, DIMETHYL SULFOXIDE, ... | | Authors: | Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2024-05-22 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
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3F29
 | | Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in complex with sulfite | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, CALCIUM ION, Eight-heme nitrite reductase, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Boyko, K.M, Slutsky, A, Tikhonova, T.V, Antipov, A.N, Zvyagilskaya, R.A, Popov, A.N, Lamzin, V.S, Bourenkov, G.P, Popov, V.O. | | Deposit date: | 2008-10-29 | | Release date: | 2008-12-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Binding of sulfite by the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase
To be Published
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8ED4
 | | Structure of the complex between the arsenite oxidase and its native electron acceptor cytochrome c552 from Pseudorhizobium sp. str. NT-26 | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, AroA, AroB, ... | | Authors: | Maher, M.J, Poddar, N. | | Deposit date: | 2022-09-03 | | Release date: | 2023-04-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The structure of the complex between the arsenite oxidase from Pseudorhizobium banfieldiae sp. strain NT-26 and its native electron acceptor cytochrome c 552.
Acta Crystallogr D Struct Biol, 79, 2023
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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8U7Y
 | | Structural Basis of Human NOX5 Activation | | Descriptor: | DECANE, DODECANE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cui, C, Jiang, M, Sun, J. | | Deposit date: | 2023-09-15 | | Release date: | 2024-04-24 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.06 Å) | | Cite: | Structural basis of human NOX5 activation.
Nat Commun, 15, 2024
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4YYX
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5NIM
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-24 | | Release date: | 2017-11-15 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
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7KP6
 | | Structure of Ack1 kinase in complex with a selective inhibitor | | Descriptor: | 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine, Activated CDC42 kinase 1, CHLORIDE ION | | Authors: | Thakur, M.K, Miller, W.T, Mahajan, N, Seeliger, M.A. | | Deposit date: | 2020-11-10 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance.
Nat Commun, 13, 2022
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5N4Y
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one | | Descriptor: | 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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