6TDQ
 
 | | Crystal structure of the disulfide engineered HLA-A0201 molecule in complex with one GM dipeptide in the A pocket and one GM dipeptide in the F pocket. | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | | Deposit date: | 2019-11-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.
Nat Commun, 11, 2020
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7UEH
 | | Pyruvate kinase from Zymomonas mobilis | | Descriptor: | GLYCEROL, PHOSPHATE ION, Pyruvate kinase | | Authors: | McFarlane, J.S, Meneely, K.M, Lamb, A.L. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The 2.4 angstrom structure of Zymomonas mobilis pyruvate kinase: Implications for stability and regulation.
Arch.Biochem.Biophys., 744, 2023
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6TDS
 | | Crystal structure of the disulfide engineered HLA-A0201 molecule without peptide bound after NaCl wash | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | | Deposit date: | 2019-11-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.
Nat Commun, 11, 2020
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6TE2
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 17 | | Descriptor: | 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | | Deposit date: | 2019-11-11 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (0.922 Å) | | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
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5GJG
 | | Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4 | | Descriptor: | N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K. | | Deposit date: | 2016-06-29 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Chem.Pharm.Bull., 64, 2016
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5MYM
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK2032710A at 2.28A resolution | | Descriptor: | 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, [4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone | | Authors: | Mendes, V, Blaszczyk, M, Mugumbate, G, Blundell, T.L. | | Deposit date: | 2017-01-27 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Front Pharmacol, 8, 2017
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5GI8
 | | Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, COENZYME A, Dopamine N-acetyltransferase, ... | | Authors: | Yang, Y.C, Lin, S.J, Cheng, K.C, Cheng, H.C, Lyu, P.C. | | Deposit date: | 2016-06-22 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal Structure of Drosophila melanogaster Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-dopamine
To Be Published
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9ART
 | | Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | Deposit date: | 2024-02-23 | | Release date: | 2024-04-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structural and virologic mechanism of the emergence of resistance to M pro inhibitors in SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5M96
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5GJP
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7M0E
 | | Pre-catalytic synaptic complex of DNA Polymerase Lambda with gapped DSB substrate and incoming dUMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*GP*C)-3'), ... | | Authors: | Kaminski, A.M, Bebenek, K, Pedersen, L.C, Kunkel, T.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Analysis of diverse double-strand break synapsis with Pol lambda reveals basis for unique substrate specificity in nonhomologous end-joining.
Nat Commun, 13, 2022
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5D4A
 | | Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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3VXT
 | | T36-5 TCR specific for HLA-A24-Nef134-10 | | Descriptor: | T36-5 TCR alpha chain, T36-5 TCR beta chain | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-10-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of TCR and antigen complexes at an immunodominant CTL epitope in HIV-1 infection
SCI REP, 3, 2013
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7AKI
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-NH2 | | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2020-10-01 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6TFR
 | | Linalool Dehydratase Isomerase C180A mutant | | Descriptor: | 1,2-ETHANEDIOL, Linalool dehydratase-isomerase protein LDI | | Authors: | Cuetos, A, Zukic, E, Danesh-Azari, H.R, Grogan, G. | | Deposit date: | 2019-11-14 | | Release date: | 2020-10-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
Acs Catalysis, 2020
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9AYA
 | | Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | | Authors: | Quade, B, Huang, X. | | Deposit date: | 2024-03-07 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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5W5Z
 | | Crystal structure of BAXP168G in complex with an activating antibody at high resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C10 Fab heavy chain, ... | | Authors: | Robin, A.Y, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-06-16 | | Release date: | 2018-06-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Ensemble Properties of Bax Determine Its Function.
Structure, 26, 2018
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7UGI
 | | Bromodomain of EP300 liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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4YLG
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8RUF
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV D187A mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Pokrywka, K, Grzechowiak, M, Sliwiak, J, Worsztynowicz, P, Loch, J.I, Ruszkowski, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2024-01-30 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the active site of Class 3 L-asparaginase by mutagenesis. I. Tinkering with the zinc coordination site of ReAV.
Front Chem, 12, 2024
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3IKA
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5GVE
 | | Human TOP3B-TDRD3 complex | | Descriptor: | DNA topoisomerase 3-beta-1, MAGNESIUM ION, Tudor domain-containing protein 3 | | Authors: | Goto-Ito, S, Yamagata, A, Sato, Y, Takahashi, T.S, Fukai, S. | | Deposit date: | 2016-09-05 | | Release date: | 2017-06-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.606 Å) | | Cite: | Structural basis of the interaction between Topoisomerase III beta and the TDRD3 auxiliary factor
Sci Rep, 7, 2017
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4R53
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7UOI
 | | Crystallographic structure of DapE from Enterococcus faecium | | Descriptor: | GLYCEROL, ZINC ION, succinyl-diaminopimelate desuccinylase | | Authors: | Gonzalez-Segura, L, Diaz-Vilchis, A, Terrazas-Lopez, M, Diaz-Sanchez, A.G. | | Deposit date: | 2022-04-12 | | Release date: | 2023-04-12 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The three-dimensional structure of DapE from Enterococcus faecium reveals new insights into DapE/ArgE subfamily ligand specificity.
Int.J.Biol.Macromol., 270, 2024
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462D
 | | CRYSTAL STRUCTURE OF THE HIV-1 GENOMIC RNA DIMERIZATION INITIATION SITE | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*CP*UP*UP*GP*CP*UP*GP*AP*GP*GP*UP*GP*CP*AP*CP*AP*CP*AP*GP*CP*AP*AP*G) -3') | | Authors: | Ennifar, E, Yusupov, M, Walter, P, Marquet, R, Ehresmann, C, Ehresmann, B, Dumas, P. | | Deposit date: | 1999-03-18 | | Release date: | 1999-12-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The crystal structure of the dimerization initiation site of genomic HIV-1 RNA reveals an extended duplex with two adenine bulges.
Structure Fold.Des., 7, 1999
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