5A3C
 
 | | Crystal structure of the ADP-ribosylating sirtuin (SirTM) from Streptococcus pyogenes in complex with NAD | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Rack, J.G.M, Morra, R, Barkauskaite, E, Kraehenbuehl, R, Ariza, A, Qu, Y, Ortmayer, M, Leidecker, O, Cameron, D.R, Matic, I, Peleg, A.Y, Leys, D, Traven, A, Ahel, I. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of a Class of Protein Adp-Ribosylating Sirtuins in Microbial Pathogens.
Mol.Cell, 59, 2015
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6CFE
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5A3X
 | | DYRK1A in complex with hydroxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-03 | | Release date: | 2016-06-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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5C7X
 | | Crystal structure of MOR04357, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, DI(HYDROXYETHYL)ETHER, Granulocyte-macrophage colony-stimulating factor, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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5HL6
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3VWS
 | | Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-107 | | Descriptor: | 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, Non-structural protein 5, ... | | Authors: | Noble, C.G, Lescar, J. | | Deposit date: | 2012-08-31 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational flexibility of the Dengue virus RNA-dependent RNA polymerase revealed by a complex with an inhibitor
J.Virol., 87, 2013
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3VYB
 | | Crystal structure of methyl CpG binding domain of MBD4 in complex with the 5mCG/hmCG sequence | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DNA (5'-D(*GP*TP*CP*(5HC)P*GP*GP*TP*AP*GP*TP*GP*AP*CP*T)-3'), ... | | Authors: | Otani, J, Arita, K, Kato, T, Kinoshita, M, Ariyoshi, M, Shirakawa, M. | | Deposit date: | 2012-09-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of the versatile DNA recognition ability of the methyl-CpG binding domain of methyl-CpG binding domain protein 4
J.Biol.Chem., 288, 2013
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4R5C
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3VXQ
 | | H27-14 TCR specific for HLA-A24-Nef134-10 | | Descriptor: | H27-14 TCR alpha chain, H27-14 TCR beta chain | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A. | | Deposit date: | 2012-09-20 | | Release date: | 2013-10-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 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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184D
 | | SELF-ASSOCIATION OF A DNA LOOP CREATES A QUADRUPLEX: CRYSTAL STRUCTURE OF D(GCATGCT) AT 1.8 ANGSTROMS RESOLUTION | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*GP*CP*T)-3'), MAGNESIUM ION | | Authors: | Leonard, G.A, Zhang, S, Peterson, M.R, Harrop, S.J, Helliwell, J.R, Cruse, W.B.T, Langlois D'Estaintot, B, Kennard, O, Brown, T, Hunter, W.N. | | Deposit date: | 1994-08-10 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Self-association of a DNA loop creates a quadruplex: crystal structure of d(GCATGCT) at 1.8 A resolution.
Structure, 3, 1995
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3JZS
 | | Human MDM2 liganded with a 12mer peptide inhibitor (pDIQ) | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase Mdm2, pDIQ peptide (12mer) | | Authors: | Schonbrunn, E, Phan, J. | | Deposit date: | 2009-09-24 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based design of high affinity peptides inhibiting the interaction of p53 with MDM2 and MDMX.
J.Biol.Chem., 285, 2010
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5V4T
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3QWN
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5VH3
 | | Crystal structure of Fab fragment of the anti-TNFa antibody infliximab in a C-centered orthorhombic crystal form | | Descriptor: | 1,2-ETHANEDIOL, Infliximab Fab Heavy Chain, Infliximab Fab Light Chain | | Authors: | Mayclin, S.J, Edwards, T.E, Lerch, T.F, Conlan, H, Sharpe, P. | | Deposit date: | 2017-04-12 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Infliximab crystal structures reveal insights into self-association.
MAbs, 9, 2017
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5VH4
 | | Crystal structure of Fab fragment of anti-TNFa antibody infliximab in an I-centered orthorhombic crystal form | | Descriptor: | 1,2-ETHANEDIOL, Infliximab Fab Heavy Chain, Infliximab Fab Light Chain, ... | | Authors: | Mayclin, S.J, Edwards, T.E, Lerch, T.F, Conlan, H, Sharpe, P. | | Deposit date: | 2017-04-12 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Infliximab crystal structures reveal insights into self-association.
MAbs, 9, 2017
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9VS1
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 15 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, 4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile | | Authors: | Yamamoto, S, Taoda, Y. | | Deposit date: | 2025-07-08 | | Release date: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis and biological evaluation of novel quinazolinedione derivatives as non-covalent SARS-CoV-2 3CL protease inhibitors.
Bioorg.Med.Chem.Lett., 129, 2025
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6PMB
 | | TRK-A IN COMPLEX WITH LIGAND 1a | | Descriptor: | 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide, High affinity nerve growth factor receptor | | Authors: | Subramanian, G, Brown, D.G. | | Deposit date: | 2019-07-01 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Synthetic inhibitor leads of human tropomyosin receptor kinase A ( h TrkA).
Rsc Med Chem, 11, 2020
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9O85
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5ESB
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
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6PGX
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5I46
 | | Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wei, A. | | Deposit date: | 2016-02-11 | | Release date: | 2016-06-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.
J.Med.Chem., 59, 2016
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9R2E
 | | Structure of ARGX-121 Fab fragment in complex with the Fc fragment of IgA1 | | Descriptor: | 1,2-ETHANEDIOL, ARGX-121 Fab fragment heavy chain, ARGX-121 Fab fragment light chain, ... | | Authors: | Pannecoucke, E, Voet, S, Deweirdt, L, Verbeiren, J, Gabriels, S, Provost, M, Freier, R, Koenig, J, Lammens, A, Silence, K. | | Deposit date: | 2025-04-30 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structure of ARGX-121 Fab fragment in complex with the Fc fragment of IgA1
To Be Published
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9Z4X
 | | MENIN IN COMPLEX WITH JNJ-75276617 (Bleximenib) | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, Menin, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2025-11-11 | | Release date: | 2025-11-26 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Preclinical efficacy of the potent, selective menin-KMT2A inhibitor JNJ-75276617 (bleximenib) in KMT2A- and NPM1-altered leukemias.
Blood, 144, 2024
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9QQ0
 | | KRAS-G12D(1-169) - GDP IN covalent COMPLEX WITH compound (3R,4R)-3 | | Descriptor: | (2~{R})-2-ethyl-4-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-4-oxidanylidene-butanoic acid, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Ostermann, N. | | Deposit date: | 2025-03-31 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Promise and Challenge of beta-Lactone Electrophiles to Target Aspartate 12 of Mutant KRAS G12D .
J.Med.Chem., 68, 2025
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5L8C
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039 | | Descriptor: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | Deposit date: | 2016-06-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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