8SVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8svx by Molmil](/molmil-images/mine/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
|
|
7Q8N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q8n by Molmil](/molmil-images/mine/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
|
|
6ZEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zej by Molmil](/molmil-images/mine/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
|
|
5HKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hky by Molmil](/molmil-images/mine/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
|
|
6QJF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qjf by Molmil](/molmil-images/mine/6qjf) | |
8ADR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8adr by Molmil](/molmil-images/mine/8adr) | |
7QX1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qx1 by Molmil](/molmil-images/mine/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
|
|
8SVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8svo by Molmil](/molmil-images/mine/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
|
|
6BVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bvt by Molmil](/molmil-images/mine/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
|
|
6Z3B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6z3b by Molmil](/molmil-images/mine/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
|
|
5HLA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hla by Molmil](/molmil-images/mine/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
|
|
6QJL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qjl by Molmil](/molmil-images/mine/6qjl) | |
8STB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8stb by Molmil](/molmil-images/mine/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
|
|
7QXT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qxt by Molmil](/molmil-images/mine/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
|
|
7KBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kby by Molmil](/molmil-images/mine/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
|
|
6G27
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g27 by Molmil](/molmil-images/mine/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
|
|
6BW5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bw5 by Molmil](/molmil-images/mine/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
|
|
8AEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aej by Molmil](/molmil-images/mine/8aej) | |
5H63
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5h63 by Molmil](/molmil-images/mine/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
|
|
6QFY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qfy by Molmil](/molmil-images/mine/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
|
|
7QYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qyl by Molmil](/molmil-images/mine/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
|
|
8SVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8svn by Molmil](/molmil-images/mine/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
|
|
6G4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g4y by Molmil](/molmil-images/mine/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
|
|
6BX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bx8 by Molmil](/molmil-images/mine/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
|
|
7JUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7juh by Molmil](/molmil-images/mine/7juh) | |