5N1Z
 
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand | | Descriptor: | B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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7U9C
 | | Crystal Structure of the wild type Escherichia coli Pyridoxal 5'-phosphate homeostasis protein (YGGS) | | Descriptor: | PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, Pyridoxal phosphate homeostasis protein | | Authors: | Donkor, A.K, Ghatge, M.S, Safo, M.K, Musayev, F.N. | | Deposit date: | 2022-03-10 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of the Escherichia coli pyridoxal 5'-phosphate homeostasis protein (YggS): Role of lysine residues in PLP binding and protein stability.
Protein Sci., 31, 2022
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7QTD
 | | Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 in complex with iron and alpha-ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, FE (II) ION, ... | | Authors: | Lukat, P, Daum, M, Bechthold, A, Einsle, O. | | Deposit date: | 2022-01-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071
Thesis, 2011
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8QKT
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5N2F
 | | Structure of PD-L1/small-molecule inhibitor complex | | Descriptor: | 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid, Programmed cell death 1 ligand 1 | | Authors: | Guzik, K, Zak, K.M, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-02-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60, 2017
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6PPS
 | | A blue light illuminated LOV-PAS construct from the LOV-HK sensory protein from Brucella abortus (construct 15-273) | | Descriptor: | Blue-light-activated histidine kinase, FLAVIN MONONUCLEOTIDE | | Authors: | Rinaldi, J, Fernandez, I, Shin, H, Gunawardana, S, Otero, L.H, Cerutti, M.L, Yang, X, Klinke, S, Goldbaum, F.A. | | Deposit date: | 2019-07-08 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dimer Asymmetry and Light Activation Mechanism in Brucella Blue-Light Sensor Histidine Kinase.
Mbio, 12, 2021
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6PQ3
 | | Crystal structure of GDP-bound KRAS with ten residues long internal tandem duplication in the switch II region | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Dharmaiah, S, Chan, A.H, Tran, T.H, Simanshu, D.K. | | Deposit date: | 2019-07-08 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | RASinternal tandem duplication disrupts GTPase-activating protein (GAP) binding to activate oncogenic signaling.
J.Biol.Chem., 295, 2020
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7U9H
 | | Crystal Structure of Escherichia coli apo Pyridoxal 5'-phosphate homeostasis protein (YGGS) | | Descriptor: | Pyridoxal phosphate homeostasis protein, SULFATE ION | | Authors: | Donkor, A.K, Ghatge, M.S, Musayev, F.N, Safo, M.K. | | Deposit date: | 2022-03-10 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of the Escherichia coli pyridoxal 5'-phosphate homeostasis protein (YggS): Role of lysine residues in PLP binding and protein stability.
Protein Sci., 31, 2022
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5N86
 | | Crystal structure of FAS1 domain of hyaluronic acid receptor stabilin-2 | | Descriptor: | Stabilin-2 | | Authors: | Twarda-Clapa, A, Labuzek, B, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-02-23 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.484 Å) | | Cite: | Crystal structure of the FAS1 domain of the hyaluronic acid receptor stabilin-2.
Acta Crystallogr D Struct Biol, 74, 2018
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6PRG
 | | SBP RafE in complex with stachyose | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter sugar-binding protein, CITRIC ACID, ... | | Authors: | Meier, E.P.W, Boraston, A.B. | | Deposit date: | 2019-07-10 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system.
J.Biol.Chem., 294, 2019
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7QUZ
 | | Crystal structure of the SeMet octameric C-terminal Big_2-CBM56 domains from Paenibacillus illinoisensis (Bacillus circulans IAM1165) beta-1,3-glucanase H | | Descriptor: | Beta-1,3-glucanase bglH, CHLORIDE ION, GLYCEROL | | Authors: | Najmudin, S, Venditto, I, Fontes, C.M.G.A, Bule, P. | | Deposit date: | 2022-01-19 | | Release date: | 2023-02-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.156 Å) | | Cite: | Structural and biochemical characterization of C-terminal Big_2-CBM56 domains of Bacillus circulans IAM1165 beta-1,3-glucanase H and Paenibacillus sp CBM56
To be published
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5N3Q
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-aminobenzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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6TPG
 | | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.741 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6MVZ
 | | Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A. | | Descriptor: | Linear precursor of pseudoxylallemycin A, trifluoroacetic acid | | Authors: | Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J. | | Deposit date: | 2018-10-29 | | Release date: | 2019-09-11 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.
Org.Biomol.Chem., 17, 2019
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6VSD
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6VSG
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17) | | Descriptor: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Dias, M.V.B. | | Deposit date: | 2020-02-11 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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8FY8
 | | 5-MeO-DMT-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-25 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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6WAY
 | | C-terminal SH2 domain of p120RasGAP in complex with p190RhoGAP phosphotyrosine peptide | | Descriptor: | Ras GTPase-activating protein 1, Rho GTPase-activating protein 35 | | Authors: | Jaber Chehayeb, R, Wang, J, Stiegler, A.L, Boggon, T.J. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The GTPase-activating protein p120RasGAP has an evolutionarily conserved "FLVR-unique" SH2 domain.
J.Biol.Chem., 295, 2020
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8QLT
 | | Human MST3 (STK24) kinase in complex with inhibitor MR30 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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6PPY
 | | Crystal structure of NeuNAc oxime complexed with NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis | | Descriptor: | (2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name), N-acetylneuraminate synthase | | Authors: | Rosanally, A.Z, Junop, M.J, Berti, P.J. | | Deposit date: | 2019-07-08 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | NeuNAc Oxime: A Slow-Binding and Effectively Irreversible Inhibitor of the Sialic Acid Synthase NeuB.
Biochemistry, 58, 2019
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8QLS
 | | Human MST3 (STK24) kinase in complex with inhibitor MR26 | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
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6Z1G
 | | CryoEM structure of the interaction between Rubisco Activase small-subunit-like (SSUL) domain with Rubisco from Nostoc sp. (strain PCC7120) | | Descriptor: | Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain, Ribulose bisphosphate carboxylase/oxygenase activase | | Authors: | Wang, H, Bracher, A, Flecken, M, Popilka, L, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2020-05-13 | | Release date: | 2020-09-23 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Dual Functions of a Rubisco Activase in Metabolic Repair and Recruitment to Carboxysomes.
Cell, 183, 2020
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5MZM
 | | Structure of H-2Db in complex with TEIPP APL Trh4 p3P | | Descriptor: | Beta-2-microglobulin, Ceramide synthase 5 derived peptide Trh4 p3P, GLYCEROL, ... | | Authors: | Hafstrand, I, Achour, A, Sandalova, T. | | Deposit date: | 2017-02-01 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Immunogenicity of a Proline-Substituted Altered Peptide Ligand toward the Cancer-Associated TEIPP Neoepitope Trh4 Is Unrelated to Complex Stability.
J. Immunol., 200, 2018
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7QLB
 | | SMYD3 in complex with fragment FL06268 | | Descriptor: | 1-methylimidazole-4-sulfonamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Lund, B.A, Cederfelt, D, Dobritzsch, D. | | Deposit date: | 2021-12-20 | | Release date: | 2023-03-29 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening
Rsc Med Chem, 2024
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6PRE
 | | SBP RafE in complex with verbascose | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter sugar-binding protein, alpha-D-galactopyranose-(1-6)-alpha-D-galactopyranose-(1-6)-alpha-D-galactopyranose-(1-6)-[beta-D-fructofuranose-(2-1)]alpha-D-glucopyranose | | Authors: | Meier, E.P.W, Boraston, A.B. | | Deposit date: | 2019-07-10 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular analysis of an enigmaticStreptococcus pneumoniaevirulence factor: The raffinose-family oligosaccharide utilization system.
J.Biol.Chem., 294, 2019
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