6V7G
 
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8CV5
 | | Peptide 4.2B in complex with BRD3.2 | | Descriptor: | ACETYL GROUP, AMINO GROUP, Bromodomain-containing protein 3, ... | | Authors: | Franck, C, Mackay, J.P. | | Deposit date: | 2022-05-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins.
Structure, 31, 2023
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7OBL
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6UOC
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with Givinostat | | Descriptor: | 1,2-ETHANEDIOL, Givinostat, Histone deacetylase 6, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-10-14 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.400008 Å) | | Cite: | Structural Basis of Catalysis and Inhibition of HDAC6 CD1, the Enigmatic Catalytic Domain of Histone Deacetylase 6.
Biochemistry, 58, 2019
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7T4I
 | | Crystal Structure of wild type EGFR in complex with TAK-788 | | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Skene, R.J, Lane, W. | | Deposit date: | 2021-12-10 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
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6LZB
 | | crystal structure of Human Methionine aminopeptidase (HsMetAP1b) in complex with AN-P2-5H-06 | | Descriptor: | 1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide, COBALT (II) ION, GLYCEROL, ... | | Authors: | sandeep, C.B, Addlagatta, A. | | Deposit date: | 2020-02-18 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Selective inhibition of Helicobacter pylori methionine aminopeptidase by azaindole hydroxamic acid derivatives: Design, synthesis, in vitro biochemical and structural studies.
Bioorg.Chem., 115, 2021
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8CV7
 | | Peptide 2.2E in complex with BRD2-BD2 | | Descriptor: | ACETYL GROUP, AMINO GROUP, Isoform 3 of Bromodomain-containing protein 2, ... | | Authors: | Franck, C, Mackay, J.P. | | Deposit date: | 2022-05-18 | | Release date: | 2023-05-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins.
Structure, 31, 2023
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7TB0
 | | E. faecium MurAA in complex with fosfomycin and UNAG | | Descriptor: | CHLORIDE ION, POTASSIUM ION, SODIUM ION, ... | | Authors: | Zhou, Y, Shamoo, Y. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Enolpyruvate transferase MurAA A149E , identified during adaptation of Enterococcus faecium to daptomycin, increases stability of MurAA-MurG interaction.
J.Biol.Chem., 299, 2023
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6PN8
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(oxazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8PFZ
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid | | Descriptor: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, ... | | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | Deposit date: | 2023-06-17 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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8CWI
 | | Fab arm of antibody 10G4 bound to CoV-2 receptor binding domain (RBD) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Heavy chain of Fab arm of antibody 10G4, ... | | Authors: | Langley, D.B, Christ, D. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Neutralization of CoV-2 omicron lineages by affinity-matured class 5 antibodies
To Be Published
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6AR4
 | | Crystal structure of PICK1 in complex with the small molecule inhibitor 1o | | Descriptor: | N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine, PRKCA-binding protein | | Authors: | Marcotte, D. | | Deposit date: | 2017-08-21 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Potent PDZ-Domain PICK1 Inhibitors that Modulate Amyloid Beta-Mediated Synaptic Dysfunction.
Sci Rep, 8, 2018
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7OB8
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7T6I
 | | Crystal structure of HLA-DP1 in complex with pp65 peptide in reverse orientation | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | Authors: | Lim, J.J, Reid, H, Rossjohn, J. | | Deposit date: | 2021-12-13 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human T cells recognize HLA-DP-bound peptides in two orientations.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6LZC
 | | crystal structure of Human Methionine aminopeptidase (HsMetAP1b) in complex with KV-P2-4H-05 | | Descriptor: | COBALT (II) ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Sandeep, C.B, Addlagatta, A. | | Deposit date: | 2020-02-18 | | Release date: | 2021-02-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Selective inhibition of Helicobacter pylori methionine aminopeptidase by azaindole hydroxamic acid derivatives: Design, synthesis, in vitro biochemical and structural studies.
Bioorg.Chem., 115, 2021
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5C26
 | | Crystal structure of SYK in complex with compound 1 | | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | | Authors: | Han, S, Chang, J. | | Deposit date: | 2015-06-15 | | Release date: | 2015-10-07 | | Last modified: | 2016-02-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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8PYH
 | | Crystal structure of the Orange Carotenoid Protein 2 (OCP2) from Crinalium epipsammum PCC 9333 | | Descriptor: | ACETATE ION, Orange carotenoid-binding protein, beta,beta-caroten-4-one | | Authors: | Boyko, K.M, Varfolomeeva, L.A, Slonimskiy, Y.B, Maksimov, E.G, Popov, V.O, Sluchanko, N.N. | | Deposit date: | 2023-07-25 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural framework for the understanding spectroscopic and functional signatures of the cyanobacterial Orange Carotenoid Protein families.
Int.J.Biol.Macromol., 254, 2024
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6PNM
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8CWJ
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7OBC
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7T5C
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6UPA
 | | Crystal Structure of GTPase Domain of Human Septin 2/Septin 6 Heterocomplex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Rosa, H.V.D, Brandao-Neto, J, Martins, C, Araujo, A.P.U, Pereira, H.M, Garratt, R.C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key.
J.Mol.Biol., 432, 2020
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7T2B
 | | Crystal structure of the 5F TCR in complex with HLA-DP4-Ply | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-12-03 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | CD4 + T cell-mediated recognition of a conserved cholesterol-dependent cytolysin epitope generates broad antibacterial immunity.
Immunity, 56, 2023
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6M0U
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6OZ6
 | | Crystal structure of MraY bound to 3'-hydroxymureidomycin A | | Descriptor: | (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid, MraYAA nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Mashalidis, E.H, Lee, S.Y. | | Deposit date: | 2019-05-15 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Chemical logic of MraY inhibition by antibacterial nucleoside natural products.
Nat Commun, 10, 2019
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