5A2C
 
 | | Crystal Structure of Anoxybacillus Alpha-amylase Provides Insights into a New Glycosyl Hydrolase Subclass | | Descriptor: | ALPHA-AMYLASE, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Ng, C.L, Chai, K.P, Othman, N.F, Teh, A.H, Ho, K.L, Chan, K.G, Goh, K.M. | | Deposit date: | 2015-05-17 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Anoxybacillus Alpha-Amylase Provides Insights Into Maltose Binding of a New Glycosyl Hydrolase Subclass.
Sci.Rep., 6, 2016
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7KXN
 | | BTK1 SOAKED WITH COMPOUND 26 | | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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4UNH
 | | Human insulin B26Gly mutant crystal structure | | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, SULFATE ION | | Authors: | Zakova, L, Klevtikova, E, Lepsik, M, Collinsova, M, Watson, C.J, Turkenburg, J.P, Jiracek, J, Brzozowski, A.M. | | Deposit date: | 2014-05-28 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Human Insulin Analogues Modified at the B26 Site Reveal a Hormone Conformation that is Undetected in the Receptor Complex
Acta Crystallogr.,Sect.D, 70, 2014
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6C2Q
 | | Crystal Structures of Cystathionine beta-Synthase from Saccharomyces cerevisiae: the Structure of the PLP-L-Serine Intermediate | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kreinbring, C.A, Tu, Y, Liu, D, Petsko, G.A, Ringe, D. | | Deposit date: | 2018-01-08 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Crystal Structures of Cystathionine beta-Synthase from Saccharomyces cerevisiae: One Enzymatic Step at a Time.
Biochemistry, 57, 2018
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6SQ9
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid | | Descriptor: | 3-hydroxynaphthalene-2-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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5Z1V
 | | Crystal structure of AvrPib | | Descriptor: | AvrPib protein | | Authors: | Zhang, X, He, D, Zhao, Y.X, Taylor, I.A, Peng, Y.L, Yang, J, Liu, J.F. | | Deposit date: | 2017-12-28 | | Release date: | 2018-09-05 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (1.661 Å) | | Cite: | A positive-charged patch and stabilized hydrophobic core are essential for avirulence function of AvrPib in the rice blast fungus.
Plant J., 96, 2018
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7KJJ
 | | Reconstructed ancestor of HIUases and Transthyretins | | Descriptor: | 1,2-ETHANEDIOL, 3,5,3',5'-TETRAIODO-L-THYRONINE, TTR ancestor | | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | | Deposit date: | 2020-10-26 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
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7KXQ
 | | BTK1 SOAKED WITH COMPOUND 30 | | Descriptor: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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5AC8
 | | S. enterica HisA with mutations D10G, dup13-15, G102A | | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, SULFATE ION | | Authors: | Newton, M, Guo, X, Soderholm, A, Nasvall, J, Andersson, D, Patrick, W, Selmer, M. | | Deposit date: | 2015-08-12 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7KQ1
 | | PCNA bound to truncated peptide mimetic | | Descriptor: | LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-PHE-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen | | Authors: | Vandborg, B.A, Bruning, J.B. | | Deposit date: | 2020-11-13 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Unlocking the PIP-box: A peptide library reveals interactions that drive high-affinity binding to human PCNA.
J.Biol.Chem., 296, 2021
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5Z24
 | | Crystal structure of shaft pilin spaD from Lactobacillus rhamnosus GG - K365A mutant | | Descriptor: | Pilus assembly protein | | Authors: | Chaurasia, P, Pratap, S, Palva, A, von Ossowski, I, Krishnan, V. | | Deposit date: | 2017-12-28 | | Release date: | 2018-06-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bent conformation of a backbone pilin N-terminal domain supports a three-stage pilus assembly mechanism.
Commun Biol, 1, 2018
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5V8M
 | | BG505 SOSIP.664 trimer in complex with broadly neutralizing HIV antibody 3BNC117 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lee, J.H, Cottrell, C.A, Ward, A.B. | | Deposit date: | 2017-03-22 | | Release date: | 2017-05-03 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | A Broadly Neutralizing Antibody Targets the Dynamic HIV Envelope Trimer Apex via a Long, Rigidified, and Anionic beta-Hairpin Structure.
Immunity, 46, 2017
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7KXM
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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4UNP
 | | Mtb TMK in complex with compound 34 | | Descriptor: | 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one, THYMIDYLATE KINASE | | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | | Deposit date: | 2014-05-30 | | Release date: | 2015-01-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
J.Med.Chem., 58, 2015
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1A3F
 | | PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | | Descriptor: | PHOSPHOLIPASE A2 | | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | | Deposit date: | 1998-01-21 | | Release date: | 1998-04-29 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing.
J.Mol.Biol., 279, 1998
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5FLP
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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7KQ0
 | | PCNA bound to peptide mimetic | | Descriptor: | LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-TYR-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen | | Authors: | Vandborg, B.A, Bruning, J.B. | | Deposit date: | 2020-11-13 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Unlocking the PIP-box: A peptide library reveals interactions that drive high-affinity binding to human PCNA.
J.Biol.Chem., 296, 2021
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5VAM
 | | BRAF in Complex with RAF709 | | Descriptor: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
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5A1Z
 | | Cryo-EM structure of Dengue virus serotype 2 strain PVP94-07 complexed with human antibody 2D22 Fab at 37 degrees C | | Descriptor: | ANTIGEN-BINDING FRAGMENT OF HUMAN ANTIBODY 2D22 - HEAVY CHAIN, ANTIGEN-BINDING FRAGMENT OF HUMAN ANTIBODY 2D22 - LIGHT CHAIN, ENVELOPE PROTEIN, ... | | Authors: | Fibriansah, G, Ibarra, K.D, Ng, T.S, Smith, S.A, Tan, J.L, Lim, X.N, Ooi, J.S.G, Kostyuchenko, V.A, Wang, J, de Silva, A.M, Harris, E, Crowe Jr, J.E, Lok, S.M. | | Deposit date: | 2015-05-06 | | Release date: | 2015-07-15 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.9 Å) | | Cite: | Cryo-EM structure of an antibody that neutralizes dengue virus type 2 by locking E protein dimers.
Science, 349, 2015
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5V83
 | | Structure of DCN1 bound to NAcM-HIT | | Descriptor: | Lysozyme,DCN1-like protein 1 chimera, N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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7L6G
 | | MbnP from Methylosinus trichosporium | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Manesis, A.C, Rosenzweig, A.C. | | Deposit date: | 2020-12-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-07-14 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Copper binding by a unique family of metalloproteins is dependent on kynurenine formation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4GKK
 | | Structure of the Thermus thermophilus 30S ribosomal subunit complexed with a human mitochondrial anticodon stem loop (ASL) of transfer RNA Methionine (TRNAMET) bound to an mRNA with an AUA-codon in the A-site and paromomycin | | Descriptor: | 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Cantara, W.A, Murphy IV, F.V, Spears, J.L, Demirci, H, Agris, P.F. | | Deposit date: | 2012-08-11 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Expanded use of sense codons is regulated by modified cytidines in tRNA.
Proc.Natl.Acad.Sci.USA, 110, 2013
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8WWR
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5JMB
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5AGA
 | | Crystal structure of the Helicase domain of human DNA polymerase theta in complex with AMPPNP | | Descriptor: | CITRATE ANION, DNA POLYMERASE THETA, MAGNESIUM ION, ... | | Authors: | Newman, J.A, Cooper, C.D.O, Aitkenhead, H, Pinkas, D.M, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2015-01-29 | | Release date: | 2015-02-25 | | Last modified: | 2015-12-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Helicase Domain of DNA Polymerase Theta Reveals a Possible Role in the Microhomology-Mediated End-Joining Pathway.
Structure, 23, 2015
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