6Q7F
 
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL18 | | Descriptor: | 3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.204 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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6Q7R
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8RUG
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV C189A mutant | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 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 (1.7 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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7SFF
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3852279B | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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6H23
 | | Crystal structure of the hClpP Y118A mutant with an activating small molecule | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | | Authors: | Kick, L.M, Sieber, S.A, Schneider, S. | | Deposit date: | 2018-07-13 | | Release date: | 2018-08-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.089 Å) | | Cite: | Selective Activation of Human Caseinolytic Protease P (ClpP).
Angew. Chem. Int. Ed. Engl., 57, 2018
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6Q9W
 | | X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Protein Mdm4, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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7UCZ
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8E77
 | | rystal structure of Pcryo_0616, the aminotransferase required to synthesize UDP-N-acetyl-3-amino-D-glucosaminuronic acid (UDP-GlcNAc3NA), incomplete with its external aldimine reaction intermediate | | Descriptor: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name), 1,2-ETHANEDIOL, DegT/DnrJ/EryC1/StrS aminotransferase, ... | | Authors: | Hofmeister, D.L, Seltzner, C.A, Bockhaus, N.J, Thoden, J.B, Holden, H.M. | | Deposit date: | 2022-08-23 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Investigation of the enzymes required for the biosynthesis of 2,3-diacetamido-2,3-dideoxy-d-glucuronic acid in Psychrobacter cryohalolentis K5 T.
Protein Sci., 32, 2023
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6Q7C
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL11 | | Descriptor: | 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.049 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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8DU7
 | | Room-temperature serial synchrotron crystallography (SSX) structure of apo PTP1B | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Ebrahim, A, Sharma, S, Keedy, D.A. | | Deposit date: | 2022-07-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Room-temperature serial synchrotron crystallography of the human phosphatase PTP1B.
Acta Crystallogr.,Sect.F, 79, 2023
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7SFE
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830334A | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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5WH8
 | | Cellulase Cel5C_n | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PENTAETHYLENE GLYCOL, ... | | Authors: | Koropatkin, N.M, Pope, P.B, Naas, A.E. | | Deposit date: | 2017-07-15 | | Release date: | 2018-03-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | "Candidatus Paraporphyromonas polyenzymogenes" encodes multi-modular cellulases linked to the type IX secretion system.
Microbiome, 6, 2018
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5GNR
 | | the structure of mini-MFN1 K88A in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mitofusin-1 | | Authors: | Yan, L, Yu, C, Ming, Z, Lou, Z, Rao, Z, Hu, J. | | Deposit date: | 2016-07-24 | | Release date: | 2016-11-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | BDLP-like folding of Mitofusin 1
To Be Published
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7SFD
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3543105A | | Descriptor: | (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (12-MER), ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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8ZMN
 | | Crystal structure of ANTXR1 | | Descriptor: | Anthrax toxin receptor 1, SODIUM ION | | Authors: | Zheng, H, Hu, J, Fu, L, Chen, R. | | Deposit date: | 2024-05-23 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | X-ray structure of Anthrax toxin receptor 1 APO from Rattus norvegicus
To Be Published
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1OLL
 | | Extracellular region of the human receptor NKp46 | | Descriptor: | 1,2-ETHANEDIOL, NK RECEPTOR | | Authors: | Ponassi, M, Cantoni, C, Biassoni, R, Conte, R, Spallarossa, A, Pesce, A, Moretta, A, Moretta, L, Bolognesi, M, Bordo, D. | | Deposit date: | 2003-08-07 | | Release date: | 2003-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure of the Human Nk Cell Triggering Receptor Nkp46 Ectodomain
Biochem.Biophys.Res.Commun., 309, 2003
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6YI7
 | | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
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7B3M
 | | MEK1 in complex with compound 6 | | Descriptor: | 1~{H}-indol-2-yl(pyridin-3-yl)methanone, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Kack, H, Oster, L. | | Deposit date: | 2020-12-01 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders.
Acs Med.Chem.Lett., 12, 2021
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6YIJ
 | | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
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8DW0
 | | Glycosylase MutY variant N146S in complex with DNA containing d(8-oxo-G) paired with an enzyme-generated abasic site (AP) product and crystallized with sodium acetate | | Descriptor: | 1,2-ETHANEDIOL, Adenine DNA glycosylase, DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3'), ... | | Authors: | Demir, M, Russelburg, L.P, Horvath, M.P, David, S.S. | | Deposit date: | 2022-07-30 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural snapshots of base excision by the cancer-associated variant MutY N146S reveal a retaining mechanism.
Nucleic Acids Res., 51, 2023
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9GWD
 | | ZT-KP6-1: AN EFFECTOR FROM ZYMOSEPTORIA TRITICI | | Descriptor: | Zt-KP6-1 | | Authors: | Barthe, P, de Guillen, K. | | Deposit date: | 2024-09-26 | | Release date: | 2024-10-09 | | Last modified: | 2025-09-17 | | Method: | SOLUTION NMR | | Cite: | Zymoseptoria tritici Effectors Structurally Related to Killer Proteins UmV-KP4 and UmV-KP6 Inhibit Fungal Growth, and Define Extended Protein Families in Fungi.
Mol Plant Pathol, 26, 2025
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7Z8O
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-03-18 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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5H0P
 | | Crystal structure of EF-hand protein mutant | | Descriptor: | CALCIUM ION, EF-hand domain-containing protein D2 | | Authors: | Park, K.R, An, J.Y, Kang, J.Y, Lee, J.G, Youn, H.S, Lee, Y, Mun, S.A, Jun, C.D, Song, W.K, Eom, S.H. | | Deposit date: | 2016-10-06 | | Release date: | 2017-09-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.862 Å) | | Cite: | Structural mechanism underlying regulation of human EFhd2/Swiprosin-1 actin-bundling activity by Ser183 phosphorylation.
Biochem. Biophys. Res. Commun., 483, 2017
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8AJT
 | | Crystal structure of the H323A mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa cocrystallized with adenosine in the presence of K+ cations | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE, Adenosylhomocysteinase, ... | | Authors: | Drozdzal, P, Wozniak, K, Malecki, P, Gawel, M, Komorowska, M, Brzezinski, K. | | Deposit date: | 2022-07-28 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Crystal structure of the H323A mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa cocrystallized with adenosine in the presence of K+ cations
To Be Published
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9L2D
 | | Structure of SARM1 bound to M1 in the intermediate state 1 | | Descriptor: | NAD(+) hydrolase SARM1, [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(3-sulfanylpyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Huang, Y, Zhang, J, Zheng, S, Wang, X. | | Deposit date: | 2024-12-17 | | Release date: | 2025-03-12 | | Last modified: | 2025-09-24 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Stepwise activation of SARM1 for cell death and axon degeneration revealed by a biosynthetic NMN mimic.
Proc.Natl.Acad.Sci.USA, 122, 2025
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