4UOK
 
 | | Electron Cryo-microscopy of Venezuelan Equine Encephalitis Virus TC-83 in complex with neutralizing antibody Fab 3B4C-4 | | Descriptor: | FAB FRAGMENT HEAVY CHAIN, FAB FRAGMENT LIGHT CHAIN | | Authors: | Porta, J, Jose, J, Roehrig, J.T, Blair, C.D, Kuhn, R.J, Rossmann, M.G. | | Deposit date: | 2014-06-04 | | Release date: | 2014-09-17 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (18 Å) | | Cite: | Locking and blocking the viral landscape of an alphavirus with neutralizing antibodies.
J.Virol., 88, 2014
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4UQ6
 | | Electron density map of GluA2em in complex with LY451646 and glutamate | | Descriptor: | GLUTAMATE RECEPTOR 2, GLUTAMIC ACID | | Authors: | Meyerson, J.R, Kumar, J, Chittori, S, Rao, P, Pierson, J, Bartesaghi, A, Mayer, M.L, Subramaniam, S. | | Deposit date: | 2014-06-20 | | Release date: | 2014-08-13 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (12.8 Å) | | Cite: | Structural Mechanism of Glutamate Receptor Activation and Desensitization
Nature, 514, 2014
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6T7L
 | | Crystal structure of AmpC from E.coli with Nacubactam (OP0595) | | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-22 | | Release date: | 2020-11-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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4UPA
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4UQB
 | | X-ray structure of glucuronoxylan-xylanohydrolase (Xyn30A) from Clostridium thermocellum at 1.68 A resolution | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CARBOHYDRATE BINDING FAMILY 6, SULFATE ION | | Authors: | Freire, F, Verma, A.K, Goyal, A, Fontes, C.M.G.A, Najmudin, S. | | Deposit date: | 2014-06-22 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Conservation in the Mechanism of Glucuronoxylan Hydrolysis Revealed by the Structure of Glucuronoxylan Xylano-Hydrolase (Ctxyn30A) from Clostridium Thermocellum
Acta Crystallogr.,Sect.D, 72, 2016
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4UH6
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | | Descriptor: | 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-03-23 | | Release date: | 2015-07-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
J.Med.Chem., 58, 2015
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4UIY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UCI
 | | X-ray structure and activities of an essential Mononegavirales L- protein domain | | Descriptor: | ADENOSINE, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Paesen, G.C, Collet, A, Sallamand, C, Debart, F, Vasseur, J.J, Canard, B, Decroly, E, Grimes, J.M. | | Deposit date: | 2014-12-03 | | Release date: | 2015-10-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | X-Ray Structure and Activities of an Essential Mononegavirales L-Protein Domain.
Nat.Commun., 6, 2015
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4UE9
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4UEE
 | | Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with the PHOSPHINIC INHIBITOR Acetyl-Leu-Ala-Y(PO2CH2)-homoPhe-OH | | Descriptor: | (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid, CARBOXYPEPTIDASE A1, ZINC ION | | Authors: | Gallego, P, Covaleda, G, Costenaro, L, Devel, L, Dive, V, Aviles, F.X, Reverter, D. | | Deposit date: | 2014-12-17 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structure of the Human Carboxypeptidase A1 in Complex with Phosphinic Inhibitors
To be Published
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4UN8
 | | THE CRYSTAL STRUCTURE OF I-DMOI IN COMPLEX WITH ITS TARGET DNA AT 1H INCUBATION IN 5MM MN (STATE 2) | | Descriptor: | 25MER, HOMING ENDONUCLEASE I-DMOI, MANGANESE (II) ION | | Authors: | Molina, R, Stella, S, Redondo, P, Gomez, H, Marcaida, M.J, Orozco, M, Prieto, J, Montoya, G. | | Deposit date: | 2014-05-26 | | Release date: | 2014-12-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Visualizing Phosphodiester-Bond Hydrolysis by an Endonuclease.
Nat.Struct.Mol.Biol., 22, 2015
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4UNN
 | | Mtb TMK in complex with compound 8 | | Descriptor: | 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid, THYMIDYLATE KINASE | | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | | Deposit date: | 2014-05-29 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
J.Med.Chem., 58, 2015
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4UOR
 | | Structure of lipoteichoic acid synthase LtaS from Listeria monocytogenes in complex with glycerol phosphate | | Descriptor: | (2R)-2,3-dihydroxypropyl phosphate, LIPOTEICHOIC ACID SYNTHASE, MAGNESIUM ION | | Authors: | Campeotto, I, Freemont, P, Grundling, A. | | Deposit date: | 2014-06-09 | | Release date: | 2014-08-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.194 Å) | | Cite: | Structural and mechanistic insight into the Listeria monocytogenes two-enzyme lipoteichoic acid synthesis system.
J. Biol. Chem., 289, 2014
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6TEL
 | | Crystal structure of Dot1L in complex with an inhibitor (compound 10). | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ... | | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | | Deposit date: | 2019-11-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
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4UI0
 | | Crystal structure of the human RGMB-BMP2 complex, crystal form 2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BONE MORPHOGENETIC PROTEIN 2, CHLORIDE ION, ... | | Authors: | Healey, E.G, Bishop, B, Elegheert, J, Bell, C.H, Padilla-Parra, S, Siebold, C. | | Deposit date: | 2015-03-27 | | Release date: | 2015-05-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Repulsive Guidance Molecule is a Structural Bridge between Neogenin and Bone Morphogenetic Protein.
Nat.Struct.Mol.Biol., 22, 2015
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4UCV
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UFW
 | | Plasmodium vivax N-myristoyltransferase in complex with a pyridyl inhibitor (compound 22) | | Descriptor: | 2-oxopentadecyl-CoA, 4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide, CHLORIDE ION, ... | | Authors: | Yu, Z, Brannigan, J.A, Rangachari, K, Heal, W.P, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2015-03-19 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Medchemcomm, 6, 2015
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4UHU
 | | W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase class A | | Descriptor: | ACETATE ION, FORMIC ACID, GNCA LACTAMASE W229D | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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6F2N
 | | Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197 | | Descriptor: | (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | | Authors: | McDonough, M.A, El-Hussein, A, Schofield, C.J, Zhang, D, Brem, J. | | Deposit date: | 2017-11-24 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
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4UJ2
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UH4
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | | Descriptor: | 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-03-23 | | Release date: | 2015-07-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
J.Med.Chem., 58, 2015
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4UGQ
 | | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N,N''-(((2S)-3-aminopropane-1,2-diyl)bis(oxymethanediylbenzene-3,1- diyl))dithiophene-2-carboximidamide | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, GLYCEROL, ... | | Authors: | Holden, J.K, Poulos, T.L. | | Deposit date: | 2015-03-22 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase.
Biochemistry, 54, 2015
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4UJB
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UOP
 | | Crystal structure of the lipoteichoic acid synthase LtaP from Listeria monocytogenes | | Descriptor: | CHLORIDE ION, LIPOTEICHOIC ACID PRIMASE, MAGNESIUM ION, ... | | Authors: | Campeotto, I, Freemont, P, Grundling, A. | | Deposit date: | 2014-06-06 | | Release date: | 2014-08-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and mechanistic insight into the Listeria monocytogenes two-enzyme lipoteichoic acid synthesis system.
J. Biol. Chem., 289, 2014
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6TTJ
 | | Neutral invertase 2 from Arabidopsis thaliana | | Descriptor: | Alkaline/neutral invertase CINV1 | | Authors: | Tsirkone, V.G, Osipov, E.M, Beelen, S, Strelkov, S.V. | | Deposit date: | 2019-12-27 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.392 Å) | | Cite: | Crystal structure of Arabidopsis thaliana neutral invertase 2.
Acta Crystallogr.,Sect.F, 76, 2020
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