3QCT
 
 | | Crystal structure of the humanized apo LT3015 anti-lysophosphatidic acid antibody Fab fragment | | Descriptor: | LT3015 antibody Fab fragment, heavy chain, light chain, ... | | Authors: | Fleming, J.K, Wojciak, J.M, Campbell, M.-A, Huxford, T. | | Deposit date: | 2011-01-17 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1493 Å) | | Cite: | Biochemical and structural characterization of lysophosphatidic Acid binding by a humanized monoclonal antibody.
J.Mol.Biol., 408, 2011
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4CI4
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4CLR
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4CMC
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-16 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4CME
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 1 | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-16 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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3OD0
 | | Crystal structure of cGMP bound cGMP-dependent protein kinase(92-227) | | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, PRKG1 protein | | Authors: | Kim, J.J, Huang, G, Kwon, T.K, Zwart, P, Headd, J, Kim, C. | | Deposit date: | 2010-08-10 | | Release date: | 2011-05-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Co-Crystal Structures of PKG Ibeta (92-227) with cGMP and cAMP Reveal the Molecular Details of Cyclic-Nucleotide Binding
Plos One, 6, 2011
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4CNH
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine | | Descriptor: | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-22 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CLI
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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3ODI
 | | Crystal structure of cyclophilin A in complex with Voclosporin E-ISA247 | | Descriptor: | Cyclophilin A, Voclosporin | | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | | Deposit date: | 2010-08-11 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 2011
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4CM9
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, ACETATE ION, ... | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4CNU
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4ODU
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4CQC
 | | The reaction mechanism of the N-isopropylammelide isopropylaminohydrolase AtzC: insights from structural and mutagenesis studies | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, N-ISOPROPYLAMMELIDE ISOPROPYL AMIDOHYDROLASE, ... | | Authors: | Balotra, S, Newman, J, French, N.G, Peat, T.S, Scott, C. | | Deposit date: | 2014-02-13 | | Release date: | 2015-03-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-Ray Structure and Mutagenesis Studies of the N-Isopropylammelide Isopropylaminohydrolase, Atzc
Plos One, 1, 2015
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4CLH
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4OG7
 | | Human menin with bound inhibitor MIV-7 | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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4CLD
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3ODL
 | | Crystal structure of cyclophilin A in complex with Voclosporin Z-ISA247 | | Descriptor: | Cyclophilin A, Voclosporin | | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | | Deposit date: | 2010-08-11 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin).
Acta Crystallogr.,Sect.D, 67, 2011
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4CMJ
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4CXR
 | | Mycobaterium tuberculosis transaminase BioA complexed with 1-(1,3- benzothiazol-2-yl)methanamine | | Descriptor: | 1,2-ETHANEDIOL, 1-(1,3-benzothiazol-2-yl)methanamine, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ... | | Authors: | Dai, R, Geders, T.W, Finzel, B.C. | | Deposit date: | 2014-04-08 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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4CM8
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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4CMT
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine | | Descriptor: | 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-17 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4BZ8
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with J1038 | | Descriptor: | (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid, HISTONE DEACETYLASE 8, POTASSIUM ION, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4C35
 | | PKA-S6K1 Chimera with compound 1 (NU1085) bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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3QEL
 | | Crystal structure of amino terminal domains of the NMDA receptor subunit GluN1 and GluN2B in complex with ifenprodil | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, Glutamate [NMDA] receptor subunit epsilon-2, ... | | Authors: | Karakas, E, Simorowski, N, Furukawa, H. | | Deposit date: | 2011-01-20 | | Release date: | 2011-06-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Subunit arrangement and phenylethanolamine binding in GluN1/GluN2B NMDA receptors.
Nature, 475, 2011
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4NI1
 | | Quaternary R CO-liganded hemoglobin structure in complex with a thiol containing compound | | Descriptor: | 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | | Deposit date: | 2013-11-05 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling.
Acs Chem.Biol., 9, 2014
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