8OTP
 
 | | Crystal structure of human carbonic anhydrase II with 1-cyclopropyl-6-fluoro-4-oxo-7-(4-(4-sulfamoylbenzoyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid | | Descriptor: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibition of Pseudomonas aeruginosa Carbonic Anhydrases, Exploring Ciprofloxacin Functionalization Toward New Antibacterial Agents: An In-Depth Multidisciplinary Study.
J.Med.Chem., 67, 2024
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6OZ4
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6WRK
 | | Crystal structure of 3rd-generation Mj 3-nitro-tyrosine tRNA synthetase ("A7") bound to 3-nitro-tyrosine | | Descriptor: | GLYCEROL, META-NITRO-TYROSINE, SODIUM ION, ... | | Authors: | Beyer, J.N, Hosseinzadeh, P, Karplus, P.A, Mehl, R.A, Cooley, R.B. | | Deposit date: | 2020-04-29 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Overcoming Near-Cognate Suppression in a Release Factor 1-Deficient Host with an Improved Nitro-Tyrosine tRNA Synthetase.
J.Mol.Biol., 432, 2020
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6WPJ
 | | Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and d4T | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ... | | Authors: | Bertoletti, N, Anderson, K.S. | | Deposit date: | 2020-04-27 | | Release date: | 2020-11-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
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6YMT
 | | RNASE 3/1 version1 | | Descriptor: | GLYCEROL, RNase 3/1 version 1 | | Authors: | Fernandez-Millan, P, Prats-Ejarque, G, Vazquez-Monteagudo, S, Boix, E. | | Deposit date: | 2020-04-09 | | Release date: | 2021-07-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Exploring the RNase A scaffold to combine catalytic and antimicrobial activities. Structural characterization of RNase 3/1 chimeras.
Front Mol Biosci, 9, 2022
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4WRL
 | | Structure of the human CSF-1:CSF-1R complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Macrophage colony-stimulating factor 1, Macrophage colony-stimulating factor 1 receptor, ... | | Authors: | Felix, J, De Munck, S, Elegheert, J, Savvides, S.N. | | Deposit date: | 2014-10-24 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Structure and Assembly Mechanism of the Signaling Complex Mediated by Human CSF-1.
Structure, 23, 2015
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8PI2
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6YV2
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 598 | | Descriptor: | (3~{R})-1-phenylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | | Deposit date: | 2020-04-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6WRQ
 | | Crystal structure of Mj 3-nitro-tyrosine tRNA synthetase (5B) S158C variant bound to 3-nitro-tyrosine | | Descriptor: | GLYCEROL, META-NITRO-TYROSINE, SODIUM ION, ... | | Authors: | Beyer, J.N, Hosseinzadeh, P, Karplus, P.A, Mehl, R.A, Cooley, R.B. | | Deposit date: | 2020-04-29 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Overcoming Near-Cognate Suppression in a Release Factor 1-Deficient Host with an Improved Nitro-Tyrosine tRNA Synthetase.
J.Mol.Biol., 432, 2020
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6QCE
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4RVI
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519 | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, HIV-1 protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2014-11-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
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4RW6
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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1EWE
 | | Fructose 1,6-Bisphosphate Aldolase from Rabbit Muscle | | Descriptor: | FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE, SULFATE ION | | Authors: | Maurady, A, Sygusch, J. | | Deposit date: | 2000-04-25 | | Release date: | 2001-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A conserved glutamate residue exhibits multifunctional catalytic roles in
D-fructose-1,6-bisphosphate aldolases.
J.Biol.Chem., 277, 2002
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8PXM
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | Descriptor: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C.W. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.378 Å) | | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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7RSA
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8G8C
 | | Crystal structure of DH1322.1 Fab in complex with HIV proximal MPER peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DH1322.1 heavy chain, DH1322.1 light chain, ... | | Authors: | Niyongabo, A, Janus, B.M, Ofek, G. | | Deposit date: | 2023-02-17 | | Release date: | 2024-05-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Vaccine induction of heterologous HIV-1-neutralizing antibody B cell lineages in humans.
Cell, 187, 2024
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7T7F
 | | MA-1-206-OXA-23 25 minute complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7T7D
 | | MA-1-206-OXA-23 30s complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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7T7E
 | | MA-1-206-OXA-23 3 minute complex | | Descriptor: | (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
Mbio, 13, 2022
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4RW9
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.986 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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6YV0
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 587 | | Descriptor: | (3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | | Deposit date: | 2020-04-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6UKE
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1EC3
 | | HIV-1 protease in complex with the inhibitor MSA367 | | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE] | | Authors: | Unge, T. | | Deposit date: | 2000-01-25 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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6X63
 | | Atomic-Resolution Structure of HIV-1 Capsid Tubes by Magic Angle Spinning NMR | | Descriptor: | HIV-1 capsid protein | | Authors: | Lu, M, Russell, R.W, Bryer, A, Quinn, C.M, Hou, G, Zhang, H, Schwieters, C.D, Perilla, J.R, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2020-05-27 | | Release date: | 2020-09-02 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR.
Nat.Struct.Mol.Biol., 27, 2020
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6Z8N
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule full agonist SRI-9829 | | Descriptor: | (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1) | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-02 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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