7ALT
 
 | | Structure of Drosophila Serrate C2-DSL-EGF1-EGF2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Suckling, R, Johnson, S, Lea, S.M. | | Deposit date: | 2020-10-07 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The conserved C2 phospholipid-binding domain in Delta contributes to robust Notch signalling.
Embo Rep., 22, 2021
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6Y2X
 | | RING-DTC domains of Deltex 2, Form 2 | | Descriptor: | Probable E3 ubiquitin-protein ligase DTX2, ZINC ION | | Authors: | Gabrielsen, M, Buetow, L, Huang, D.T. | | Deposit date: | 2020-02-17 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | DELTEX2 C-terminal domain recognizes and recruits ADP-ribosylated proteins for ubiquitination.
Sci Adv, 6, 2020
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7Z9Y
 | | BRD4 in complex with FragLite2 | | Descriptor: | 4-IODOPYRAZOLE, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-21 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6FXF
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6P9F
 | | Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid | | Authors: | Sack, J. | | Deposit date: | 2019-06-10 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
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6CAV
 | | Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Dibekacin | | Descriptor: | Bifunctional AAC/APH, CHLORIDE ION, Dibekacin, ... | | Authors: | Caldwell, S.J, Berghuis, A.M. | | Deposit date: | 2018-02-01 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Antimicrob. Agents Chemother., 62, 2018
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8SWE
 | | FGFR2 Kinase Domain Bound to Reversible Inhibitor Cmpd 3 | | Descriptor: | Fibroblast growth factor receptor 2, GLUTATHIONE, GLYCEROL, ... | | Authors: | Valverde, R, Foster, L. | | Deposit date: | 2023-05-18 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7Z1K
 | | Crystal structure of the SPOC domain of human SHARP (SPEN) in complex with RNA polymerase II CTD heptapeptide phosphorylated on Ser5 | | Descriptor: | Msx2-interacting protein, SER-TYR-SER-PRO-THR-SEP | | Authors: | Appel, L, Grishkovskaya, I, Slade, D, Djinovic-Carugo, K. | | Deposit date: | 2022-02-24 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The SPOC domain is a phosphoserine binding module that bridges transcription machinery with co- and post-transcriptional regulators.
Nat Commun, 14, 2023
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6Y38
 | | Crystal structure of Whirlin PDZ3 in complex with Myosin 15a C-terminal PDZ binding motif peptide | | Descriptor: | Chains: C,D, Whirlin | | Authors: | Zhu, Y, Delhommel, F, Haouz, A, Caillet-Saguy, C, Vaney, M, Mechaly, A.E, Wolff, N. | | Deposit date: | 2020-02-17 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Deciphering the Unexpected Binding Capacity of the Third PDZ Domain of Whirlin to Various Cochlear Hair Cell Partners.
J.Mol.Biol., 432, 2020
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6CGD
 | | Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Amikacin | | Descriptor: | (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide, Bifunctional AAC/APH, CHLORIDE ION, ... | | Authors: | Caldwell, S.J, Berghuis, A.M. | | Deposit date: | 2018-02-20 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Antimicrob. Agents Chemother., 62, 2018
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7AT9
 | | Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | | Deposit date: | 2020-10-29 | | Release date: | 2021-08-04 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
J.Med.Chem., 65, 2022
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7YSK
 | | Crystal structure of D-Cysteine desulfhydrase from Pectobacterium atrosepticum | | Descriptor: | D-Cysteine desulfhydrase | | Authors: | Zhang, X, Wang, L, Xu, X, Xing, X, Zhou, J. | | Deposit date: | 2022-08-12 | | Release date: | 2022-12-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization and structural basis of D-cysteine desulfhydrase from Pectobacterium atrosepticum
Tetrahedron, 2022
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7ATV
 | | Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha', ... | | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | | Deposit date: | 2020-10-31 | | Release date: | 2021-08-04 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity.
J.Med.Chem., 65, 2022
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6YND
 | | GAPDH purified from the supernatant of HEK293F cells: crystal form 1 of 4. | | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase | | Authors: | Roversi, P, Lia, A. | | Deposit date: | 2020-04-13 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.525 Å) | | Cite: | Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid.
Wellcome Open Res, 5, 2020
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6PD7
 | | Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-18 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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7ZE7
 | | BRD4 in complex with FragLite21 | | Descriptor: | 5-bromo-2-hydroxybenzonitrile, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-30 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6PAU
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7ZC0
 | | 4,6-alpha-glucanotransferase GtfC from Geobacillus 12AMOR1 | | Descriptor: | 4,6-alpha-Glucanotransferase, CALCIUM ION, GLYCEROL | | Authors: | Pijning, T, Dijkhuizen, L, Guskov, A, te Poele, E.M. | | Deposit date: | 2022-03-25 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of 4,6-alpha-Glucanotransferase GtfC-Delta C from Thermophilic Geobacillus 12AMOR1: Starch Transglycosylation in Non-Permuted GH70 Enzymes.
J.Agric.Food Chem., 70, 2022
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7ATM
 | | Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) | | Descriptor: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.582 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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6PDB
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 80 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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6CI5
 | | Crystal structure of the formyltransferase PseJ from Anoxybacillus kamchatkensis in complex with UDP-4,6-dideoxy-4-formamido-L-AltNAc and tetrahydrofolate | | Descriptor: | (2R,3R,4S,5R,6S)-3-(acetylamino)-5-(formylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Reimer, J.M, Harb, I, Schmeing, T.M. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.00003052 Å) | | Cite: | Structural Insight into a Novel Formyltransferase and Evolution to a Nonribosomal Peptide Synthetase Tailoring Domain.
ACS Chem. Biol., 13, 2018
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8SSH
 | | MtrR from Neisseria gonorrhoeae bound to Ethinyl Estradiol | | Descriptor: | Ethinyl estradiol, HTH-type transcriptional regulator MtrR, PHOSPHATE ION | | Authors: | Hooks, G.M, Brennan, R.G. | | Deposit date: | 2023-05-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR.
Nat Commun, 15, 2024
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7ATO
 | | Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) | | Descriptor: | (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Newman, H, Bellini, B, Dowson, C.G. | | Deposit date: | 2020-10-30 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes.
J.Med.Chem., 64, 2021
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6PDD
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 41 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
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8SY2
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