7RWO
 
 | | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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5ISX
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1EXI
 | | CRYSTAL STRUCTURE OF TRANSCRIPTION ACTIVATOR BMRR, FROM B. SUBTILIS, BOUND TO 21 BASE PAIR BMR OPERATOR AND TPSB | | Descriptor: | DNA (5'-D(*AP*CP*CP*CP*TP*CP*CP*CP*CP*TP*TP*AP*GP*GP*GP*GP*AP*GP*GP*GP*T)-3'), MULTIDRUG-EFFLUX TRANSPORTER REGULATOR, TETRAPHENYLANTIMONIUM ION, ... | | Authors: | Zheleznova-Heldwein, E.E, Brennan, R.G. | | Deposit date: | 2000-05-02 | | Release date: | 2001-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Crystal structure of the transcription activator BmrR bound to DNA and a drug.
Nature, 409, 2001
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5LWO
 | | Structure of Spin-labelled T4 lysozyme mutant L115C-R119C-R1 at 100K | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Loll, B, Consentius, P, Gohlke, U, Mueller, R, Kaupp, M, Heinemann, U, Wahl, M.C, Risse, T. | | Deposit date: | 2016-09-18 | | Release date: | 2017-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.183 Å) | | Cite: | Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins.
J Phys Chem Lett, 8, 2017
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5LPS
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 1,2-ETHANEDIOL, 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-08-14 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
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6XRQ
 | | Structural descriptions of ligand interactions to DNA and RNA quadruplexes folded from the non-coding region of Pseudorabies virus | | Descriptor: | 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, POTASSIUM ION, RNA (5' GP*GP*CP*UP*CP*GP*GP*CP*GP*GP*CP*GP*GP*A-3') | | Authors: | Zhang, Y.S, Parkinson, G.N, Wei, D.G. | | Deposit date: | 2020-07-13 | | Release date: | 2021-07-28 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Structural descriptions of ligand interactions to RNA quadruplexes folded from the non-coding region of Pseudorabies virus.
Biochimie, 2024
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6MD8
 | | Crystal structure of CTX-M-14 with compound 3 | | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Beta-lactamase CTX-M-14, DIMETHYL SULFOXIDE | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-09-04 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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6S5U
 | | Strictosidine Synthase from Ophiorrhiza pumila in complex with N-[2-(1H-Indol-3-yl)ethyl]-3-methyl-1-butanamine | | Descriptor: | Strictosidine synthase, ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine | | Authors: | Eger, E, Sharma, M, Kroutil, W, Grogan, G. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
J.Am.Chem.Soc., 142, 2020
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5AA9
 | | Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
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5LLP
 | | Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2016-07-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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5LVQ
 | | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | Authors: | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5A9U
 | | Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y.-L, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2015-07-22 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
N.Engl.J.Med., 374, 2016
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6M7I
 | | Crystal structure of KPC-2 with compound 3 | | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-08-20 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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6YHE
 | | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-29 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
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8DFC
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8DFD
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6P86
 | | E.coli LpxD in complex with compound 4.1 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6P88
 | | E.coli LpxD in complex with compound 6 | | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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6XQD
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with sarecycline, UUC-mRNA, and deacylated P-site tRNA at 2.80A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Batool, Z, Lomakin, I.B, Bunick, C.G, Polikanov, Y.S. | | Deposit date: | 2020-07-09 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5VOP
 | | Methionine synthase folate-binding domain from Thermus thermophilus HB8 native | | Descriptor: | 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, 5-methyltetrahydrofolate homocysteine S-methyltransferase, CITRATE ANION, ... | | Authors: | Koutmos, M, Yamada, K. | | Deposit date: | 2017-05-03 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The folate-binding module of Thermus thermophilus cobalamin-dependent methionine synthase displays a distinct variation of the classical TIM barrel: a TIM barrel with a `twist'.
Acta Crystallogr D Struct Biol, 74, 2018
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6P85
 | | E.coli LpxD in complex with compound 3 | | Descriptor: | 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ... | | Authors: | Ma, X, Shia, S. | | Deposit date: | 2019-06-06 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
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5MI6
 | | BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G | | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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7AEQ
 | | Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-4-(2-hydroxyethylsulfanyl)-N-methyl-benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methyl-benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SODIUM ION, ... | | Authors: | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2020-09-18 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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7AES
 | | Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-N-methyl-4-propylsulfanyl-benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICINE, ... | | Authors: | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2020-09-18 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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7AGN
 | | Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide | | Descriptor: | 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide, BICINE, SODIUM ION, ... | | Authors: | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2020-09-23 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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