7QHJ
 
 | | Peptide GAKSAA in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-12-13 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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7QFH
 | | Peptide AYFKKVL in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, AMINO GROUP, CHLORIDE ION, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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8G8K
 | | Crystal structure of Rv1916 (residues 233-398) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Putative isocitrate lyase subunit B | | Authors: | Kwai, B.X.C, Bashiri, G, Leung, I.K.H. | | Deposit date: | 2023-02-18 | | Release date: | 2023-06-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Mycobacterium tuberculosis Rv1916 is an Acetyl-CoA-Binding Protein.
Chembiochem, 24, 2023
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6UX5
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6U79
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6HKC
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8G2E
 | | PKM2 bound to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one, MAGNESIUM ION, ... | | Authors: | Stuckey, J.A. | | Deposit date: | 2023-02-03 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | Development of Novel Small-Molecule Activators of Pyruvate Kinase Muscle Isozyme 2, PKM2, to Reduce Photoreceptor Apoptosis.
Pharmaceuticals, 16, 2023
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6YD9
 | | Ecoli GyrB24 with inhibitor 16a | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide | | Authors: | Barancokova, M, Skok, Z, Benek, O, Cruz, C.D, Tammela, P, Tomasic, T, Zidar, N, Masic, L.P, Zega, A, Stevenson, C.E.M, Mundy, J, Lawson, D.M, Maxwell, A.M, Kikelj, D, Ilas, J. | | Deposit date: | 2020-03-20 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6W0K
 | | HBV D78S mutant capsid | | Descriptor: | Capsid protein | | Authors: | Zhao, Z, Wang, J, Zlotnick, A. | | Deposit date: | 2020-03-01 | | Release date: | 2020-09-30 | | Last modified: | 2020-12-30 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | The Integrity of the Intradimer Interface of the Hepatitis B Virus Capsid Protein Dimer Regulates Capsid Self-Assembly.
Acs Chem.Biol., 15, 2020
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6W7S
 | | Ketoreductase from module 1 of the 6-deoxyerythronolide B synthase (KR1) in complex with antibody fragment (Fab) 2G10 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2G10 (Fab heavy chain), 2G10 (Fab light chain), ... | | Authors: | Cogan, D.P, Mathews, I.I, Khosla, C. | | Deposit date: | 2020-03-19 | | Release date: | 2020-09-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Antibody Probes of Module 1 of the 6-Deoxyerythronolide B Synthase Reveal an Extended Conformation During Ketoreduction.
J.Am.Chem.Soc., 142, 2020
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1BLK
 | | NMR ENSEMBLE OF BLK SH2 DOMAIN USING CHEMICAL SHIFT REFINEMENT, 20 STRUCTURES | | Descriptor: | P55 BLK PROTEIN TYROSINE KINASE | | Authors: | Metzler, W.J, Leiting, B, Pryor, K, Mueller, L, Farmer II, B.T. | | Deposit date: | 1996-03-26 | | Release date: | 1997-03-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The three-dimensional solution structure of the SH2 domain from p55blk kinase.
Biochemistry, 35, 1996
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7T7Y
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7T7Z
 | | The crystal structure of family 8 carbohydrate-binding module from Dictyostelium discoideum | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, Endoglucanase, ... | | Authors: | Marcelo, M.V, Campos, B.M, Squina, F.M. | | Deposit date: | 2021-12-15 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Unique properties of a Dictyostelium discoideum carbohydrate-binding module expand our understanding of CBM-ligand interactions.
J.Biol.Chem., 298, 2022
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1BSL
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1BLB
 | | CLOSE PACKING OF AN OLIGOMERIC EYE LENS BETA-CRYSTALLIN INDUCES LOSS OF SYMMETRY AND ORDERING OF SEQUENCE EXTENSIONS | | Descriptor: | BETA B2-CRYSTALLIN | | Authors: | Nalini, V, Bax, B, Driessen, H, Moss, D.S, Lindley, P.F, Slingsby, C. | | Deposit date: | 1993-12-22 | | Release date: | 1994-12-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Close packing of an oligomeric eye lens beta-crystallin induces loss of symmetry and ordering of sequence extensions.
J.Mol.Biol., 236, 1994
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7T7G
 | | Imipenem-OXA-23 2 minute complex | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Beta-lactamase OXA-23 | | Authors: | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 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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6O2N
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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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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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6YEM
 | | H1N1 2009 PA Endonuclease in complex with Quambalarine B | | Descriptor: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors.
Eur.J.Med.Chem., 208, 2020
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1PAV
 | | SOLUTION NMR STRUCTURE OF HYPOTHETICAL PROTEIN TA1414 OF THERMOPLASMA ACIDOPHILUM | | Descriptor: | Hypothetical protein Ta1170/Ta1414 | | Authors: | Monleon, D, Yee, A, Liu, C.S, Arrowsmith, C, Celda, B. | | Deposit date: | 2003-05-14 | | Release date: | 2003-05-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of hypothetical protein TA1414 from Thermoplasma acidophilum.
J.Biomol.Nmr, 28, 2004
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8C1F
 | | Aurora A kinase in complex with TPX2-inhibitor 6 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.924 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C1K
 | | Aurora A kinase in complex with TPX2-inhibitor CAM2602 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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8C15
 | | Aurora A kinase in complex with TPX2-inhibitor 3 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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