7YW9
 
 | | Crystal structure of the triple mutant CmnC-L136Q,S138G,D249Y in complex with alpha-KG | | Descriptor: | ACETATE ION, CmnC, D-ARGININE, ... | | Authors: | Huang, S.J, Hsiao, Y.H, Lin, E.C, Hsiao, P.Y, Chang, C.Y. | | Deposit date: | 2022-08-22 | | Release date: | 2023-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of the alpha-ketoglutarate-dependent non-heme iron oxygenase CmnC in capreomycin biosynthesis and its engineering to catalyze hydroxylation of the substrate enantiomer.
Front Chem, 10, 2022
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5WRE
 | | Hepatitis B virus core protein Y132A mutant in complex with heteroaryldihydropyrimidine (HAP_R01) | | Descriptor: | (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | | Authors: | Zhou, Z, Xu, Z.H. | | Deposit date: | 2016-12-01 | | Release date: | 2017-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.946 Å) | | Cite: | Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms.
Sci Rep, 7, 2017
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8I71
 | | Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM) | | Descriptor: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ... | | Authors: | Zhou, Z, Xu, Z.H. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection.
J.Med.Chem., 66, 2023
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6M1J
 | | The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x | | Descriptor: | 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, DNA gyrase subunit B, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2020-02-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
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6M1S
 | | The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12o | | Descriptor: | 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid, CHLORIDE ION, DNA gyrase subunit B, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2020-02-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
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6IWI
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ... | | Authors: | Zhang, X.L, Xu, Y.C. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
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8KAE
 | | 16d-bound human SPNS2 | | Descriptor: | 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine, NbFab chain L, NbFab-H chain, ... | | Authors: | He, Y, Duan, Y. | | Deposit date: | 2023-08-03 | | Release date: | 2024-01-03 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2.
Cell Res., 34, 2024
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3NAX
 | | PDK1 in complex with inhibitor MP7 | | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Yan, Y, Munshi, S.K, Allison, T. | | Deposit date: | 2010-06-02 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor.
J.Biol.Chem., 286, 2011
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3NAY
 | | PDK1 in complex with inhibitor MP6 | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one | | Authors: | Yan, Y, Munshi, S.K, Allison, T. | | Deposit date: | 2010-06-02 | | Release date: | 2010-11-24 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines
J.Biol.Chem., 2010
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1KP8
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3Q3T
 | | Alkyl Amine Renin Inhibitors: Filling S1 from S3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Wu, Z, McKeever, B. | | Deposit date: | 2010-12-22 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket.
Bioorg.Med.Chem.Lett., 21, 2011
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3Q4B
 | | Clinically Useful Alkyl Amine Renin Inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2010-12-23 | | Release date: | 2011-11-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
ACS Med Chem Lett, 2, 2011
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3Q5H
 | | Clinically Useful Alkyl Amine Renin Inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2010-12-28 | | Release date: | 2011-11-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
ACS Med Chem Lett, 2, 2011
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1MNF
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5I80
 | | BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4501 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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6BVG
 | | Crystal structure of bcMalT T280C-E54C crosslinked by divalent mercury | | Descriptor: | MERCURY (II) ION, Protein-N(Pi)-phosphohistidine-sugar phosphotransferase (Enzyme II of the phosphotransferase system) (PTS system glucose-specific IIBC component), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Ren, Z, Zhou, M. | | Deposit date: | 2017-12-12 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of an EIIC sugar transporter trapped in an inward-facing conformation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5XQX
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8DVC
 | | Receptor ShHTL5 from Striga hermonthica in complex with strigolactone agonist GR24 | | Descriptor: | (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Arellano-Saab, A, Skarina, T, Yim, V, Savchenko, A, Stogios, P.J, McCourt, P. | | Deposit date: | 2022-07-28 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.638 Å) | | Cite: | Structural analysis of a hormone-bound Striga strigolactone receptor.
Nat.Plants, 9, 2023
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5YWO
 | | Structure of JEV-2F2 Fab complex | | Descriptor: | 2F2 heavy chain, 2F2 light chain, JEV E protein, ... | | Authors: | Qiu, X, Lei, Y.F, Yang, P, Gao, Q, Wang, N, Cao, L, Yuan, S, Wang, X, Xu, Z.K, Rao, Z. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2018-09-12 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Structural basis for neutralization of Japanese encephalitis virus by two potent therapeutic antibodies
Nat Microbiol, 3, 2018
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5YWF
 | | Crystal structure of 2H4 Fab | | Descriptor: | 2H4 heavy chain, 2H4 light chain | | Authors: | Qiu, X, Lei, Y, Yang, P, Gao, Q, Wang, N, Cao, L, Wang, X, Xu, Z.K, Rao, Z. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Structural basis for neutralization of Japanese encephalitis virus by two potent therapeutic antibodies
Nat Microbiol, 3, 2018
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6AY2
 | | Structure of CathB with covalently linked Compound 28 | | Descriptor: | Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | | Authors: | Kiefer, J.R, Steinbacher, S. | | Deposit date: | 2017-09-07 | | Release date: | 2017-12-27 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity.
J. Med. Chem., 61, 2018
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5E00
 | | Structure of HLA-A2 P130 | | Descriptor: | Beta-2-microglobulin, GLY-VAL-TRP-ILE-ARG-THR-PRO-PRO-ALA, HLA class I histocompatibility antigen, ... | | Authors: | Zhang, Y, Wu, Y, Qi, J, Liu, J, Gao, G.F, Meng, S. | | Deposit date: | 2015-09-26 | | Release date: | 2017-01-18 | | Last modified: | 2019-01-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CD8+T-Cell Response-Associated Evolution of Hepatitis B Virus Core Protein and Disease Progress.
J. Virol., 92, 2018
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5H7P
 | | NMR structure of the Vta1NTD-Did2(176-204) complex | | Descriptor: | Vacuolar protein sorting-associated protein VTA1, Vacuolar protein-sorting-associated protein 46 | | Authors: | Shen, J, Yang, Z, Wild, C.J. | | Deposit date: | 2016-11-20 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR studies on the interactions between yeast Vta1 and Did2 during the multivesicular bodies sorting pathway
Sci Rep, 6, 2016
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5YWP
 | | JEV-2H4 Fab complex | | Descriptor: | 2H4 heavy chain, 2H4 light chain, JEV E protein, ... | | Authors: | Qiu, X.D, Lei, Y.F, Yang, P, Gao, Q, WANG, N, Cao, L, Yuan, S, Wang, X.X, Xu, Z.K, Rao, Z.H. | | Deposit date: | 2017-11-29 | | Release date: | 2018-05-02 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural basis for neutralization of Japanese encephalitis virus by two potent therapeutic antibodies
Nat Microbiol, 3, 2018
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5I83
 | | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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