8SVX
 
 | | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331 | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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7Q8N
 | | Peptide KKYDAFLA in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-11-11 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins.
Commun Biol, 6, 2023
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6ZEJ
 | | Structure of PP1-Phactr1 chimera [PP1(7-304) + linker (SGSGS) + Phactr1(526-580)] | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Mouilleron, S, Treisman, R, Fedoryshchak, R, Lee, R, Butler, A.M, Prechova, M. | | Deposit date: | 2020-06-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme.
Elife, 9, 2020
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5HKY
 | | Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form) | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase CBL, PENTAETHYLENE GLYCOL, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)
To be published
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6QJF
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8SVO
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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7QX1
 | | ATAD2 in complex with FragLite7 | | Descriptor: | 1,2-ETHANEDIOL, 4-iodanyl-3~{H}-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-26 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.49 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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8ADR
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6BVT
 | | Importin alpha 1 in cargo free state | | Descriptor: | Importin subunit alpha-1 | | Authors: | Smith, K.M, Tsimablyuk, S, Edwards, M.R, Aragao, D, Cross, E.M, Basler, C.F, Forwood, J.K. | | Deposit date: | 2017-12-13 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for importin alpha 3 specificity of W proteins in Hendra and Nipah viruses.
Nat Commun, 9, 2018
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6Z3B
 | | Low resolution structure of RgNanOx | | Descriptor: | CITRIC ACID, Gfo/Idh/MocA family oxidoreductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Naismith, J.H, Lee, M. | | Deposit date: | 2020-05-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Uncovering a novel molecular mechanism for scavenging sialic acids in bacteria.
J.Biol.Chem., 295, 2020
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5HLA
 | | E. coli PBP1b in complex with acyl-cephalexin and moenomycin | | Descriptor: | (2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, MOENOMYCIN, Penicillin-binding protein 1B | | Authors: | King, D.T, Strynadka, N.C.J. | | Deposit date: | 2016-01-14 | | Release date: | 2016-12-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Escherichia coli Penicillin-Binding Protein 1B: Structural Insights into Inhibition.
J. Biol. Chem., 2016
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6QJL
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7QXT
 | | ATAD2 in complex with FragLite10 | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-1,3-dihydro-2H-indol-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.51 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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8STB
 | | The structure of abxF, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX | | Descriptor: | CHLORIDE ION, GLYCEROL, Glyoxalase, ... | | Authors: | Luo, Z, Jia, X, Yan, X, Qu, X, Kobe, B. | | Deposit date: | 2023-05-09 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The crystal structure of abxF, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX.
To Be Published
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6G27
 | | X-ray structure of NSD3-PWWP1 in complex with compound 5 | | Descriptor: | 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one, Histone-lysine N-methyltransferase NSD3 | | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2018-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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6BW5
 | | Human GPT (DPAGT1) in complex with tunicamycin | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Tunicamycin, UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase | | Authors: | Yoo, J, Kuk, A.C.Y, Mashalidis, E.H, Lee, S.-Y. | | Deposit date: | 2017-12-14 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | GlcNAc-1-P-transferase-tunicamycin complex structure reveals basis for inhibition of N-glycosylation.
Nat. Struct. Mol. Biol., 25, 2018
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7KBY
 | | Artificial Metalloproteins with Dinuclear Iron Centers | | Descriptor: | ACETATE ION, CYANIDE ION, Streptavidin, ... | | Authors: | Miller, K.R, Follmer, A.H, Jasniewski, A.J, Sabuncu, S, Biswas, S, Albert, T, Hendrich, M.P, Moenne-Loccoz, P, Borovik, A.S. | | Deposit date: | 2020-10-03 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Artificial Metalloproteins with Dinuclear Iron-Hydroxido Centers.
J.Am.Chem.Soc., 143, 2021
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8AEJ
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5H63
 | | Structure of Transferase mutant-C23S,C199S | | Descriptor: | MANGANESE (II) ION, Transferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | | Authors: | Park, J.B, Yoo, Y, Kim, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins.
Nat Commun, 9, 2018
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6QFY
 | | CRYSTAL STRUCTURE OF PORCINE HEMAGGLUTINATING ENCEPHALOMYELITIS VIRUS SPIKE PROTEIN LECTIN DOMAIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Huizinga, E.G, Bakkers, M, Lang, Y. | | Deposit date: | 2019-01-10 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Human coronaviruses OC43 and HKU1 bind to 9-O-acetylated sialic acids via a conserved receptor-binding site in spike protein domain A.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7QYL
 | | ATAD2 in complex with FragLite23 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-28 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 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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8SVN
 | | Crystal structure of the apo form of pregnane X receptor ligand binding domain | | Descriptor: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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6G4Y
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a | | Descriptor: | 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Hole, A.J, Hymowitz, S.G, McEwan, P.A. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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6BX8
 | | Human Mesotrypsin (PRSS3) Complexed with Tissue Factor Pathway Inhibitor Variant (TFPI1-KD1-K15R-I17C-I34C) | | Descriptor: | SULFATE ION, Tissue factor pathway inhibitor, Trypsin-3 | | Authors: | Coban, M, Sankaran, B, Cohen, I, Hockla, A, Papo, N, Radisky, E.S. | | Deposit date: | 2017-12-18 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Disulfide engineering of human Kunitz-type serine protease inhibitors enhances proteolytic stability and target affinity toward mesotrypsin.
J. Biol. Chem., 294, 2019
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7JUH
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