4H6U
 
 | | Tubulin acetyltransferase mutant | | Descriptor: | ACETYL COENZYME *A, Alpha-tubulin N-acetyltransferase, PHOSPHATE ION, ... | | Authors: | Roll-Mecak, A, Kizub, V, Szyk, A. | | Deposit date: | 2012-09-19 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4482 Å) | | Cite: | Crystal structures of tubulin acetyltransferase reveal a conserved catalytic core and the plasticity of the essential N terminus.
J.Biol.Chem., 287, 2012
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7WRT
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2Q1B
 | | Carbonic Anhydrase II in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Klebe, G, Heine, A, Koehler, K. | | Deposit date: | 2007-05-24 | | Release date: | 2007-09-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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1ZRH
 | | Crystal structure of Human heparan sulfate glucosamine 3-O-sulfotransferase 1 in complex with PAP | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Heparan sulfate glucosamine 3-O-sulfotransferase 1 | | Authors: | Dong, A, Dombrovski, L, Loppnau, P, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of Human heparan sulfate glucosamine 3-O-sulfotransferase 1 in complex with PAP
To be Published
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6O5T
 | | Crystal Structure of VIM-2 with Compound 16 | | Descriptor: | ACETATE ION, Beta-lactamase class B VIM-2, ZINC ION, ... | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-03-04 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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7WAL
 | | Glutamyl-tRNA synthetase from Plasmodium falciparum (PfERS) in complex with Co | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Sharma, V, Manickam, Y, Babbar, P, Sharma, A. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Mol.Biochem.Parasitol., 253, 2022
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7WAK
 | | Glutamyl-tRNA synthetase from Plasmodium falciparum (PfERS) in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Glutamyl-tRNA synthetase, ... | | Authors: | Sharma, V, Manickam, Y, Babbar, P, Sharma, A. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.782 Å) | | Cite: | Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Mol.Biochem.Parasitol., 253, 2022
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3MNU
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6GHG
 | | Variable heavy - variable light domain and Fab-arm CrossMabs with charged residue exchanges | | Descriptor: | Fab heavy chain, Fab light chain, HEXAETHYLENE GLYCOL, ... | | Authors: | Regula, J, Imhof-Jung, S, Molhoj, M, Benz, J, Ehler, A, Bujotzek, A, Schaefer, W, Klein, C. | | Deposit date: | 2018-05-07 | | Release date: | 2018-09-12 | | Last modified: | 2018-12-05 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Variable heavy-variable light domain and Fab-arm CrossMabs with charged residue exchanges to enforce correct light chain assembly.
Protein Eng. Des. Sel., 31, 2018
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6H2Z
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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7WAJ
 | | Glutamyl-tRNA synthetase from Plasmodium falciparum (PfERS) complexed with ATP and Co | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Sharma, V, Manickam, Y, Babbar, P, Sharma, A. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Mol.Biochem.Parasitol., 253, 2022
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6H33
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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7WAO
 | | Glutamyl-tRNA synthetase from Plasmodium falciparum (PfERS) in complex with Mn | | Descriptor: | CHLORIDE ION, Glutamyl-tRNA synthetase, MANGANESE (II) ION | | Authors: | Sharma, V, Manickam, Y, Babbar, P, Sharma, A. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.582 Å) | | Cite: | Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Mol.Biochem.Parasitol., 253, 2022
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6GJ4
 | | Tubulin-6j complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate, CALCIUM ION, ... | | Authors: | Brindisi, M, Ulivieri, C, Alfano, G, Gemma, S, Balaguer, F.d.A, Khan, T, Grillo, A, Chemi, G, Menchon, G, Prota, A.E, Olieric, N, Agell, D.L, Barasoain, I, Diaz, J.F, Nebbioso, A, Conte, M.R, Lopresti, L, Magnano, S, Amet, R, Kinsella, P, Zisterer, D.M, Ibrahim, O, O'Sullivan, J, Morbidelli, L, Spaccapelo, R, Baldari, C, Butini, S, Novellino, E, Campiani, G, Altucci, L, Steinmetz, M.O, Brogi, S. | | Deposit date: | 2018-05-16 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents.
Eur J Med Chem, 162, 2018
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6OVD
 | | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 3-ethylphenyl-ACEPC | | Descriptor: | (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid, GLYCINE, Glutamate receptor ionotropic, ... | | Authors: | Syrenne, J.T, Mou, T.C, Tamborini, L, Pinto, A, Sprang, S.R, Hansen, K.B. | | Deposit date: | 2019-05-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 3-ethylphenyl-ACEPC
To Be Published
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7WAI
 | | Glutamyl-tRNA synthetase from Plasmodium falciparum (PfERS) | | Descriptor: | CHLORIDE ION, Glutamyl-tRNA synthetase | | Authors: | Sharma, V, Manickam, Y, Harlos, K, Sharma, A. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.105 Å) | | Cite: | Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Mol.Biochem.Parasitol., 253, 2022
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6OXO
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-91 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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8CD8
 | | Ulilysin - C269A with AEBSF complex | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CALCIUM ION, GLY-SER-SER, ... | | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases.
Dalton Trans, 52, 2023
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6OXP
 | | HIV-1 Protease NL4-3 WT in Complex with UMass3 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXS
 | | HIV-1 Protease NL4-3 WT in Complex with LR-76 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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4H4P
 | | Crystal Structure of Ferredoxin reductase, BphA4 E175Q/Q177K mutant (oxidized form) | | Descriptor: | Biphenyl dioxygenase ferredoxin reductase subunit, FLAVIN-ADENINE DINUCLEOTIDE, FORMIC ACID, ... | | Authors: | Nishizawa, A, Harada, A, Senda, M, Tachihara, Y, Muramatsu, D, Kishigami, S, Mori, S, Sugiyama, K, Senda, T, Kimura, S. | | Deposit date: | 2012-09-18 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Random Mutagenesis with the Project Assessment for Complete Conversion of Co-Factor Specificity of a Ferredoxin Reductase BphA4
To be Published
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5M41
 | | Crystal structure of nigritoxine | | Descriptor: | MAGNESIUM ION, Nigritoxine | | Authors: | Czjzek, M, Labreuche, L, Jeudy, A, Le Roux, F. | | Deposit date: | 2016-10-17 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Nigritoxin is a bacterial toxin for crustaceans and insects.
Nat Commun, 8, 2017
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4H4X
 | | Crystal Structure of Ferredoxin reductase, BphA4 E175A/T176R/Q177G mutant (oxidized form) | | Descriptor: | Biphenyl dioxygenase ferredoxin reductase subunit, FLAVIN-ADENINE DINUCLEOTIDE, FORMIC ACID, ... | | Authors: | Nishizawa, A, Harada, A, Senda, M, Tachihara, Y, Muramatsu, D, Kishigami, S, Mori, S, Sugiyama, K, Senda, T, Kimura, S. | | Deposit date: | 2012-09-18 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Random Mutagenesis with the Project Assessment for Complete Conversion of Co-Factor Specificity of a Ferredoxin Reductase BphA4
To be Published
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5M4N
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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3H3X
 | | Structure of the V74M large subunit mutant of NI-FE hydrogenase in an oxidized state | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, GLYCEROL, ... | | Authors: | Volbeda, A, Martinez, N, Martin, L, Fontecilla-Camps, J.C. | | Deposit date: | 2009-04-17 | | Release date: | 2009-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Introduction of methionines in the gas channel makes [NiFe] hydrogenase aero-tolerant
J.Am.Chem.Soc., 131, 2009
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