5ZH5
 
 | | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-2 | | Descriptor: | (3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, CHLORIDE ION, LYSINE, ... | | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | | Deposit date: | 2018-03-11 | | Release date: | 2018-06-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite
J. Med. Chem., 61, 2018
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5LOV
 | | DZ-2384 tubulin complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DZ 2384, ... | | Authors: | Prota, A.E, Steinmetz, M.O, Shore, G.C, Brouhard, G, Roulston, A. | | Deposit date: | 2016-08-10 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The synthetic diazonamide DZ-2384 has distinct effects on microtubule curvature and dynamics without neurotoxicity.
Sci Transl Med, 8, 2016
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6RVF
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6RVL
 | | Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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6A84
 | | Tankyrase-2 in complex with compound 15d | | Descriptor: | 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-07-06 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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6SGI
 | | Nek2 kinase bound to inhibitor 96 | | Descriptor: | 4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, Serine/threonine-protein kinase Nek2 | | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | | Deposit date: | 2019-08-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
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6SGH
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6I3F
 | | Crystal structure of the complex of human angiotensinogen and renin at 2.55 Angstrom | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensinogen, ... | | Authors: | Yan, Y, Read, R.J. | | Deposit date: | 2018-11-06 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural basis for the specificity of renin-mediated angiotensinogen cleavage.
J. Biol. Chem., 294, 2019
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7U06
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7U05
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8IVR
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-03-28 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IXS
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-04-03 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8IVG
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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5ZH4
 | | CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-7 | | Descriptor: | (3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one, CHLORIDE ION, LYSINE, ... | | Authors: | Babbar, P, Malhotra, N, Sharma, M, Harlos, K, Reddy, D.S, Manickam, Y, Sharma, A. | | Deposit date: | 2018-03-11 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite
J. Med. Chem., 61, 2018
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5ZQP
 | | Tankyrase-2 in complex with compound 12 | | Descriptor: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5Y63
 | | Crystal structure of Enterococcus faecalis AhpC | | Descriptor: | Alkyl hydroperoxide reductase, C subunit | | Authors: | Pan, A, Balakrishna, A.M, Grueber, G. | | Deposit date: | 2017-08-10 | | Release date: | 2017-12-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Atomic structure and enzymatic insights into the vancomycin-resistant Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit C
Free Radic. Biol. Med., 115, 2017
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7XE1
 | | Crystal structure of LSD2 in complex with cis-4-Br-PCPA | | Descriptor: | 3-(4-bromophenyl)propanal, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE2
 | | Crystal structure of LSD2 in complex with trans-4-Br-PCPA | | Descriptor: | 3-(4-bromophenyl)propanal, CITRATE ANION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE3
 | | Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, CITRATE ANION, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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6IJL
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6AXQ
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6AY5
 | | CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one) | | Descriptor: | 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-09-07 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
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5TEG
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7YHO
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7YHP
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