7MOC
 
 | | Neurofibromin core | | Descriptor: | Isoform I of Neurofibromin | | Authors: | Lupton, C.J, Bayly-Jones, C, Ellisdon, A.M. | | Deposit date: | 2021-05-01 | | Release date: | 2021-12-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (4.56 Å) | | Cite: | The cryo-EM structure of the human neurofibromin dimer reveals the molecular basis for neurofibromatosis type 1.
Nat.Struct.Mol.Biol., 28, 2021
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6QQX
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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8E3I
 | | CRYO-EM STRUCTURE OF the human MPSF IN COMPLEX WITH THE AUUAAA poly(A) signal | | Descriptor: | Cleavage and polyadenylation specificity factor subunit 1, Cleavage and polyadenylation specificity factor subunit 4, RNA (5'-R(P*CP*AP*UP*UP*AP*AP*AP*CP*AP*AP*C)-3'), ... | | Authors: | Gutierrez, P.A, Wei, J, Sun, Y, Tong, L. | | Deposit date: | 2022-08-17 | | Release date: | 2023-01-18 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Molecular basis for the recognition of the AUUAAA polyadenylation signal by mPSF.
Rna, 28, 2022
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6QPM
 | | Adenovirus serotype 10 Fiber-Knob | | Descriptor: | Fiber protein | | Authors: | Baker, A.T, Rizkallah, P.J. | | Deposit date: | 2019-02-14 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.39 Å) | | Cite: | Development of a low-seroprevalence, alpha v beta 6 integrin-selective virotherapy based on human adenovirus type 10.
Mol Ther Oncolytics, 25, 2022
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6U37
 | | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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8S3R
 | | HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7 | | Descriptor: | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Pala, D, Bruno, P, Capelli, A.M, Biagetti, M. | | Deposit date: | 2024-02-20 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation.
J.Med.Chem., 67, 2024
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6QR8
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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9FVO
 | | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Endothiapepsin, ... | | Authors: | Falke, S, Senst, J.M, Guenther, S, Meents, A. | | Deposit date: | 2024-06-27 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
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9FGU
 | | SARS-CoV-2 (B.1.1.529/Omicron variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin, scFv76-77 single chain fragment | | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | | Deposit date: | 2024-05-25 | | Release date: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Omicron Spike protein
To Be Published
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8QWP
 | | Structure of p53 cancer mutant Y236C | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, L(+)-TARTARIC ACID, ... | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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4USM
 | | WcbL complex with glycerol bound to sugar site | | Descriptor: | CHLORIDE ION, GLYCEROL, PUTATIVE SUGAR KINASE | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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6EBY
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8G45
 | | Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe | | Descriptor: | 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid, Histone deacetylase 6, ZINC ION | | Authors: | Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
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6UAP
 | | Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound | | Descriptor: | (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-09-11 | | Release date: | 2019-10-30 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound
To be Published
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7Y3J
 | | 24B3 antibody-peptide complex | | Descriptor: | 24B3 Heavy chain, 24B3 Light chain, ALA-LEU-VAL-PHE-PHE-ALA-PRO-ALA-VAL-GLY-SER | | Authors: | Irie, K, Irie, Y, Kita, A, Miki, K. | | Deposit date: | 2022-06-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of the 24B3 antibody against the toxic conformer of amyloid beta with a turn at positions 22 and 23.
Biochem.Biophys.Res.Commun., 621, 2022
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4UVD
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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5AAU
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | Descriptor: | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | Deposit date: | 2015-07-28 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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6ED1
 | | Bacteroides dorei Beta-glucuronidase | | Descriptor: | Glycosyl hydrolase family 2, sugar binding domain protein, SODIUM ION | | Authors: | Biernat, K.A, Redinbo, M.R. | | Deposit date: | 2018-08-08 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure, function, and inhibition of drug reactivating human gut microbial beta-glucuronidases.
Sci Rep, 9, 2019
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4UVH
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | | Descriptor: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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8G43
 | | Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid | | Descriptor: | 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION | | Authors: | Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
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6EC3
 | | Crystal Structure of EvdMO1 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Methyltransferase domain-containing protein, NICKEL (II) ION | | Authors: | McCulloch, K.M, Iverson, T.M, Starbird, C.A, Perry, N.A, Chen, Q, Berndt, S, Yamakawa, I, Loukachevitch, L.V. | | Deposit date: | 2018-08-07 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | The Structure of the Bifunctional Everninomicin Biosynthetic Enzyme EvdMO1 Suggests Independent Activity of the Fused Methyltransferase-Oxidase Domains.
Biochemistry, 57, 2018
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6QU8
 | | Adenovirus Serotype 26 (Ad26) in complex with sialic acid, pH8.0 | | Descriptor: | 1,2-ETHANEDIOL, Fiber, N-acetyl-alpha-neuraminic acid, ... | | Authors: | Baker, A.T, Rizkallah, P.J, Parker, A.L, Mundy, R.M. | | Deposit date: | 2019-02-26 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Human adenovirus type 26 uses sialic acid-bearing glycans as a primary cell entry receptor.
Sci Adv, 5, 2019
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6ECS
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8G44
 | | Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid | | Descriptor: | 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION | | Authors: | Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-02-08 | | Release date: | 2023-05-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
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7UXY
 | | Isoreticular, interpenetrating co-crystal of protein variant Replication Initiator Protein REPE54 (L53G,Q54G,E55G) and symmetrical expanded duplex (31mer) containing the cognate REPE54 sequence and an additional G-C rich sequence. | | Descriptor: | DNA (5'-D(A*CP*CP*CP*GP*GP*AP*CP*CP*TP*GP*TP*P*GP*AP*CP*AP*AP*AP*TP*TP*GP*CP*CP*CP*TP*CP*AP*GP*AP*CP*GP*G)-3'), DNA (5'-D(A*GP*CP*CP*GP*TP*CP*TP*GP*AP*GP*GP*P*GP*CP*AP*AP*TP*TP*TP*GP*TP*CP*AP*CP*AP*GP*GP*TP*CP*CP*GP*G)-3'), MAGNESIUM ION, ... | | Authors: | Orun, A.R, Snow, C.D. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Modular Protein-DNA Cocrystals as Precise, Programmable Assembly Scaffolds.
Acs Nano, 17, 2023
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