8J5W
 
 | | The crystal structure of TrkA(F589L) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | Descriptor: | High affinity nerve growth factor receptor, N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | Authors: | Zhang, Z.M, Wang, Y.J. | | Deposit date: | 2023-04-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.28041458 Å) | | Cite: | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8J61
 | | The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | Descriptor: | 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide, High affinity nerve growth factor receptor | | Authors: | Zhang, Z.M, Wang, Y.J. | | Deposit date: | 2023-04-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.05065274 Å) | | Cite: | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8J63
 | | The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | Descriptor: | 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide, High affinity nerve growth factor receptor | | Authors: | Zhang, Z.M, Wang, Y.J. | | Deposit date: | 2023-04-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.0005 Å) | | Cite: | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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1L2I
 | | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, CHLORIDE ION, ESTROGEN RECEPTOR, ... | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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2OTY
 | | 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | | Descriptor: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Graves, A.P, Shoichet, B.K. | | Deposit date: | 2007-02-09 | | Release date: | 2007-08-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
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6YVY
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6DDW
 | | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid | | Descriptor: | Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ... | | Authors: | Hajian, B, Scocchera, E, Wright, D. | | Deposit date: | 2018-05-10 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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6HWU
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HMR
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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4RCZ
 | | Structure of aIF2-gamma D19A variant from Sulfolobus solfataricus bound to GDPNP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.429 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4RD6
 | | Structure of aIF2-gamma from Sulfolobus solfataricus bound to GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Translation initiation factor 2 subunit gamma | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.944 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4RD1
 | | Structure of aIF2-gamma H97A variant from Sulfolobus solfataricus bound to GTP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4RD3
 | | Structure of aIF2-gamma H97A variant from Sulfolobus solfataricus bound to GDP and Pi | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4RD2
 | | Structure of aIF2-gamma H97A variant from Sulfolobus solfataricus bound to GDPNP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.585 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4RD4
 | | Structure of aIF2 gamma from sulfolobus solfataricus bound to gdpnp | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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4A9N
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | Descriptor: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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4RCY
 | | Structure of aIF2-gamma D19A variant from Sulfolobus solfataricus bound to GTP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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1GSQ
 | | THREE-DIMENSIONAL STRUCTURE, CATALYTIC PROPERTIES AND EVOLUTION OF A SIGMA CLASS GLUTATHIONE TRANSFERASE FROM SQUID, A PROGENITOR OF THE LENS-CRYSTALLINS OF CEPHALOPODS | | Descriptor: | GLUTATHIONE S-(2,4 DINITROBENZENE), GLUTATHIONE S-TRANSFERASE | | Authors: | Ji, X, Rosenvinge, E.C.V, Armstrong, R.N, Gilliland, G.L. | | Deposit date: | 1995-01-09 | | Release date: | 1995-06-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Three-dimensional structure, catalytic properties, and evolution of a sigma class glutathione transferase from squid, a progenitor of the lens S-crystallins of cephalopods.
Biochemistry, 34, 1995
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4RD0
 | | Structure of aIF2-gamma D19A variant from Sulfolobus solfataricus bound to GDP | | Descriptor: | CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Dubiez, E, Aleksandrov, A, Lazennec-Schurdevin, C, Mechulam, Y, Schmitt, E. | | Deposit date: | 2014-09-18 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.713 Å) | | Cite: | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
Nucleic Acids Res., 43, 2015
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3ZOD
 | | Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound benzene-1,4-diol | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, benzene-1,4-diol | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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3ZOF
 | | Crystal structure of FMN-binding protein (YP_005476) from Thermus thermophilus with bound benzene-1,4-diol | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVOREDOXIN, benzene-1,4-diol | | Authors: | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | | Deposit date: | 2013-02-21 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Nat.Commun., 5, 2014
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3G52
 | | Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroethyl benzene bound to the XE4 cavity | | Descriptor: | (2-chloroethyl)benzene, CARBON MONOXIDE, GLOBIN-1, ... | | Authors: | Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E. | | Deposit date: | 2009-02-04 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
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1QVI
 | | Crystal structure of scallop myosin S1 in the pre-power stroke state to 2.6 Angstrom resolution: flexibility and function in the head | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Gourinath, S, Himmel, D.M, Brown, J.H, Reshetnikova, L, Szent-Gyrgyi, A.G, Cohen, C. | | Deposit date: | 2003-08-27 | | Release date: | 2003-12-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structure of scallop Myosin s1 in the pre-power stroke state to 2.6 a resolution: flexibility and function in the head.
Structure, 11, 2003
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4MQA
 | | Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | Descriptor: | SULFATE ION, TETRAETHYLENE GLYCOL, Tryptase alpha/beta-1, ... | | Authors: | White, A, Lakshminarasimhan, D, Suto, R. | | Deposit date: | 2013-09-16 | | Release date: | 2015-03-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Target-directed self-assembly of homodimeric drugs
To be Published
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