9HVP
 
 | | Design, activity and 2.8 Angstroms crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease | | Descriptor: | HIV-1 Protease, benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | | Authors: | Neidhart, D.J, Erickson, J. | | Deposit date: | 1990-11-06 | | Release date: | 1992-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease.
Science, 249, 1990
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6W8J
 | | Structure of DNMT3A (R882H) in complex with CAG DNA | | Descriptor: | CAG DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3A, ... | | Authors: | Anteneh, H, Song, J. | | Deposit date: | 2020-03-20 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.445 Å) | | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation.
Nat Commun, 11, 2020
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9API
 | | THE S VARIANT OF HUMAN ALPHA1-ANTITRYPSIN, STRUCTURE AND IMPLICATIONS FOR FUNCTION AND METABOLISM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA 1-ANTITRYPSIN, ... | | Authors: | Loebermann, H, Tokuoka, R, Deisenhofer, J, Huber, R. | | Deposit date: | 1988-09-08 | | Release date: | 1990-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The S variant of human alpha 1-antitrypsin, structure and implications for function and metabolism.
Protein Eng., 2, 1989
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6BVL
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRAS, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6W8D
 | | Structure of DNMT3A (R882H) in complex with CGT DNA | | Descriptor: | CGT DNA (25-MER), DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3A, ... | | Authors: | Anteneh, H, Song, J. | | Deposit date: | 2020-03-20 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Structural basis for impairment of DNA methylation by the DNMT3A R882H mutation.
Nat Commun, 11, 2020
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4S11
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5N87
 | | TTK kinase domain in complex with NTRC 0066-0 | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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5JOW
 | | Bacteroides ovatus Xyloglucan PUL GH43A | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Non-reducing end alpha-L-arabinofuranosidase BoGH43A | | Authors: | Thompson, A.J, Hemsworth, G.R, Stepper, J, Sobala, L.F, Coyle, T, Larsbrink, J, Spadiut, O, Stubbs, K.A, Brumer, H, Davies, G.J. | | Deposit date: | 2016-05-03 | | Release date: | 2016-08-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural dissection of a complex Bacteroides ovatus gene locus conferring xyloglucan metabolism in the human gut.
Open Biology, 6, 2016
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6GW7
 | | The CTD of HpDprA, a DNA binding Winged Helix domain which do not bind dsDNA | | Descriptor: | DNA protecting protein DprA | | Authors: | Lisboa, J, Celma, L, Sanchez, D, Marquis, M, Andreani, J, Guerois, R, Ochsenbein, F, Durand, D, Marsin, S, Cuniasse, P, Radicella, J.P, Quevillon-Cheruel, S. | | Deposit date: | 2018-06-22 | | Release date: | 2019-04-24 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The C-terminal domain of HpDprA is a DNA-binding winged helix domain that does not bind double-stranded DNA.
Febs J., 286, 2019
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5JP0
 | | Bacteroides ovatus Xyloglucan PUL GH3B with bound glucose | | Descriptor: | Beta-glucosidase BoGH3B, MAGNESIUM ION, beta-D-glucopyranose | | Authors: | Hemsworth, G.R, Thompson, A.J, Stepper, J, Sobala, L.F, Coyle, T, Larsbrink, J, Spadiut, O, Stubbs, K.A, Brumer, H, Davies, G.J. | | Deposit date: | 2016-05-03 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural dissection of a complex Bacteroides ovatus gene locus conferring xyloglucan metabolism in the human gut.
Open Biology, 6, 2016
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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6HME
 | | LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA; CSNK2A1 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | | Descriptor: | 1,2-ETHANEDIOL, 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6VRV
 | | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | | Descriptor: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Barberis, C.E, Batchelor, J.D, Liu, J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
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6VVZ
 | | Mycobacterium tuberculosis RNAP S456L mutant transcription initiation intermediate structure with Sorangicin | | Descriptor: | DNA (62-MER), DNA (65-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Lilic, M, Boyaci, H, Chen, J, Darst, S.A, Campbell, E.A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-21 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5HQJ
 | | Crystal structure of ABC transporter Solute Binding Protein B1G1H7 from Burkholderia graminis C4D1M, target EFI-511179, in complex with D-arabinose | | Descriptor: | CHLORIDE ION, Periplasmic binding protein/LacI transcriptional regulator, alpha-D-arabinopyranose | | Authors: | Roth, Y, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2016-01-21 | | Release date: | 2016-03-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of ABC transporter Solute Binding Protein B1G1H7 from Burkholderia graminis C4D1M, target EFI-511179, in complex with D-arabinose
To be published
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8UBR
 | | Complex of the phosphorylated human cystic fibrosis transmembrane conductance regulator (CFTR) with CFTRinh-172 and ATP/Mg | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Young, P.G, Fiedorczuk, K, Chen, J. | | Deposit date: | 2023-09-24 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for CFTR inhibition by CFTR inh -172.
Proc.Natl.Acad.Sci.USA, 121, 2024
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3J3T
 | | Structural dynamics of the MecA-ClpC complex revealed by cryo-EM | | Descriptor: | Adapter protein MecA 1, Negative regulator of genetic competence ClpC/MecB | | Authors: | Liu, J, Mei, Z, Li, N, Qi, Y, Xu, Y, Shi, Y, Wang, F, Lei, J, Gao, N. | | Deposit date: | 2013-04-18 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | Structural dynamics of the MecA-ClpC complex: a type II AAA+ protein unfolding machine.
J.Biol.Chem., 288, 2013
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5BIR
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6BVI
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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4A0W
 | | model built against symmetry-free cryo-EM map of TRiC-ADP-AlFx | | Descriptor: | T-COMPLEX PROTEIN 1 SUBUNIT BETA | | Authors: | Cong, Y, Schroder, G.F, Meyer, A.S, Jakana, J, Ma, B, Dougherty, M.T, Schmid, M.F, Reissmann, S, Levitt, M, Ludtke, S.L, Frydman, J, Chiu, W. | | Deposit date: | 2011-09-13 | | Release date: | 2012-02-15 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (13.9 Å) | | Cite: | Symmetry-Free Cryo-Em Structures of the Chaperonin Tric Along its ATPase-Driven Conformational Cycle.
Embo J., 31, 2012
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5H7P
 | | NMR structure of the Vta1NTD-Did2(176-204) complex | | Descriptor: | Vacuolar protein sorting-associated protein VTA1, Vacuolar protein-sorting-associated protein 46 | | Authors: | Shen, J, Yang, Z, Wild, C.J. | | Deposit date: | 2016-11-20 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR studies on the interactions between yeast Vta1 and Did2 during the multivesicular bodies sorting pathway
Sci Rep, 6, 2016
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6VDN
 | | HCV NS3/4A protease A156T mutant | | Descriptor: | GLYCEROL, Non-structural protein 4A, Serine protease NS3, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | apo HCV protease A156T
To Be Published
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6V28
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6V48
 | | The crystal structure of hemagglutinin from A/mallard/Gurjev/263/1982 (H14N5) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Yang, H, Stevens, J. | | Deposit date: | 2019-11-27 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | Molecular characterization and three-dimensional structures of avian H8, H11, H14, H15 and swine H4 influenza virus hemagglutinins
Heliyon, 6, 2020
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6V29
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