6SBO
 
 | | Estrogen receptor mutant L536S | | Descriptor: | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid, Estrogen receptor | | Authors: | Vallee, F, Steier, V, Rak, A. | | Deposit date: | 2019-07-22 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of 6-(2,4-Dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (SAR439859), a Potent and Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen-Receptor-Positive Breast Cancer.
J.Med.Chem., 63, 2020
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1J4J
 | | Crystal Structure of Tabtoxin Resistance Protein (form II) complexed with an Acyl Coenzyme A | | Descriptor: | ACETYL COENZYME *A, TABTOXIN RESISTANCE PROTEIN | | Authors: | He, H, Ding, Y, Bartlam, M, Zhang, R, Duke, N, Joachimiak, A, Shao, Y, Cao, Z, Tang, H, Liu, Y, Jiang, F, Liu, J, Zhao, N, Rao, Z. | | Deposit date: | 2001-10-02 | | Release date: | 2003-06-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of tabtoxin resistance protein complexed with acetyl coenzyme A reveals the mechanism for beta-lactam acetylation.
J.Mol.Biol., 325, 2003
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8WPZ
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3V5Q
 | | Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models | | Descriptor: | 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea, CHLORIDE ION, NT-3 growth factor receptor | | Authors: | Kreusch, A. | | Deposit date: | 2011-12-16 | | Release date: | 2012-02-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2001 Å) | | Cite: | Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models.
ACS Med Chem Lett, 3, 2012
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3QUP
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1YQ4
 | | Avian respiratory complex ii with 3-nitropropionate and ubiquinone | | Descriptor: | 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, 3-NITROPROPANOIC ACID, Coenzyme Q10, ... | | Authors: | Huang, L, Sun, G, Cobessi, D, Wang, A, Shen, J.T, Tung, E.Y, Anderson, V.E, Berry, E.A. | | Deposit date: | 2005-02-01 | | Release date: | 2005-12-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | 3-Nitropropionic Acid Is a Suicide Inhibitor of Mitochondrial Respiration That, upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme
J.Biol.Chem., 281, 2006
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4Z55
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1YQ3
 | | Avian respiratory complex ii with oxaloacetate and ubiquinone | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Coenzyme Q10, (2Z,6E,10Z,14E,18E,22E,26Z)-isomer, ... | | Authors: | Huang, L, Cobessi, D, Tung, E.Y, Berry, E.A. | | Deposit date: | 2005-02-01 | | Release date: | 2005-12-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 3-Nitropropionic Acid Is a Suicide Inhibitor of Mitochondrial Respiration That, upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme
J.Biol.Chem., 281, 2006
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2RHS
 | | PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies | | Descriptor: | 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea, Phenylalanyl-tRNA synthetase alpha chain, Phenylalanyl-tRNA synthetase beta chain, ... | | Authors: | Evdokimov, A.G, Mekel, M. | | Deposit date: | 2007-10-09 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus.
J.Struct.Biol., 162, 2008
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2RHQ
 | | PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies | | Descriptor: | 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea, Phenylalanyl-tRNA synthetase alpha chain, Phenylalanyl-tRNA synthetase beta chain, ... | | Authors: | Evdokimov, A.G, Mekel, M. | | Deposit date: | 2007-10-09 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus.
J.Struct.Biol., 162, 2008
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4MKC
 | | Crystal Structure of Anaplastic Lymphoma Kinase Complexed with LDK378 | | Descriptor: | 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine, ALK tyrosine kinase receptor, GLYCEROL | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2013-09-04 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The ALK Inhibitor Ceritinib Overcomes Crizotinib Resistance in Non-Small Cell Lung Cancer.
Cancer Discov, 4, 2014
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6VRV
 | | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | | Descriptor: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Barberis, C.E, Batchelor, J.D, Liu, J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
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6VRU
 | | PIM-inhibitor complex 1 | | Descriptor: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | | Authors: | Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
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6O8D
 | | Anti-CD28xCD3 CODV Fab bound to CD28 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-CD28xCD3 CODV Fab Heavy chain, ... | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.547 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
To Be Published
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6O89
 | | Anti-CD28xCD3 CODV Fab | | Descriptor: | Anti-CD28xCD3 CODV-Fab Heavy chain, Anti-CD28xCD3 CODV-Fab Light chain | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
Nat Cancer, 1, 2020
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2FBW
 | | Avian respiratory complex II with carboxin bound | | Descriptor: | (~{Z})-2-oxidanylbut-2-enedioic acid, 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE, AZIDE ION, ... | | Authors: | Huang, L.S, Sun, G, Cobessi, D, Wang, A.C, Shen, J.T, Tung, E.Y, Anderson, V.E, Berry, E.A. | | Deposit date: | 2005-12-10 | | Release date: | 2005-12-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | 3-nitropropionic acid is a suicide inhibitor of mitochondrial respiration that, upon oxidation by complex II, forms a covalent adduct with a catalytic base arginine in the active site of the enzyme.
J.Biol.Chem., 281, 2006
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6ADQ
 | | Respiratory Complex CIII2CIV2SOD2 from Mycobacterium smegmatis | | Descriptor: | (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate, (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate, (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate, ... | | Authors: | Gong, H.R, Xu, A, Gao, R.G, Ji, W.X, Wang, S.H, Wang, Q, Li, J, Rao, Z.H. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-14 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | An electron transfer path connects subunits of a mycobacterial respiratory supercomplex.
Science, 362, 2018
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3BU7
 | | Crystal Structure and Biochemical Characterization of GDOsp, a Gentisate 1,2-Dioxygenase from Silicibacter Pomeroyi | | Descriptor: | FE (II) ION, Gentisate 1,2-dioxygenase | | Authors: | Chen, J, Wang, M.Z, Zhu, G.Y, Zhang, X.C, Rao, Z.H. | | Deposit date: | 2008-01-02 | | Release date: | 2008-08-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure and mutagenic analysis of GDOsp, a gentisate 1,2-dioxygenase from Silicibacter pomeroyi.
Protein Sci., 17, 2008
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5GUJ
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1UEF
 | | Crystal Structure of Dok1 PTB Domain Complex | | Descriptor: | 13-mer peptide from Proto-oncogene tyrosine-protein kinase receptor ret, Docking protein 1 | | Authors: | Shi, N, Ye, S, Liu, Y, Zhou, W, Ding, Y, Lou, Z, Qiang, B, Yan, J, Rao, Z. | | Deposit date: | 2003-05-14 | | Release date: | 2004-05-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for the Specific Recognition of RET by the Dok1 Phosphotyrosine Binding Domain
J.Biol.Chem., 279, 2004
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7QDL
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2021-11-27 | | Release date: | 2022-12-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
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6V9C
 | | Crystal structure of FGFR4 kinase domain in complex with covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 4, N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide, SULFATE ION | | Authors: | Liu, J, Liu, H. | | Deposit date: | 2019-12-13 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Selective, Covalent FGFR4 Inhibitors with Antitumor Activity in Models of Hepatocellular Carcinoma.
Acs Med.Chem.Lett., 11, 2020
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1P5T
 | | Crystal Structure of Dok1 PTB Domain | | Descriptor: | Docking protein 1 | | Authors: | Shi, N, Ye, S, Liu, Y, Zhou, W, Ding, Y, Lou, Z, Qiang, B, Yuan, J, Rao, Z. | | Deposit date: | 2003-04-28 | | Release date: | 2004-02-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Basis for the Specific Recognition of RET by the Dok1 Phosphotyrosine Binding Domain
J.BIOL.CHEM., 279, 2004
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2ICK
 | | Human isopentenyl diphophate isomerase complexed with substrate analog | | Descriptor: | DIMETHYLALLYL DIPHOSPHATE, Isopentenyl-diphosphate delta isomerase, MANGANESE (II) ION | | Authors: | Zheng, W, Bartlam, M, Rao, Z. | | Deposit date: | 2006-09-12 | | Release date: | 2007-03-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The crystal structure of human isopentenyl diphosphate isomerase at 1.7 A resolution reveals its catalytic mechanism in isoprenoid biosynthesis
J.Mol.Biol., 366, 2007
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8JT6
 | | 5-HT1A-Gi in complex with compound (R)-IHCH-7179 | | Descriptor: | 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Chen, Z, Xu, P, Huang, S, Xu, H.E, Wang, S. | | Deposit date: | 2023-06-21 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 187, 2024
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