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PDB: 17801 results

8DIG
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BU of 8dig by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIE
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BU of 8die by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DE1
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BU of 8de1 by Molmil
TEM-1 beta-lactamase A237Y mutant covalently bound to avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM
Authors:Ji, Z, Boxer, S.G, Mathews, I.I.
Deposit date:2022-06-19
Release date:2022-09-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
8DE2
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BU of 8de2 by Molmil
TEM-1 beta-lactamase A237Y mutant covalently bound to avibactam, a room temperature structure
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM
Authors:Ji, Z, Boxer, S.G, Mathews, I.I.
Deposit date:2022-06-19
Release date:2022-09-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
8DE0
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BU of 8de0 by Molmil
TEM-1 beta-lactamase covalently bound to avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM
Authors:Ji, Z, Boxer, S.G, Mathews, I.I.
Deposit date:2022-06-19
Release date:2022-09-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
6TJV
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BU of 6tjv by Molmil
Structure of the NDH-1MS complex from Thermosynechococcus elongatus
Descriptor: (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, BETA-CAROTENE, ...
Authors:Schuller, J.M, Saura, P, Thiemann, J, Schuller, S.K, Gamiz-Hernandez, A.P, Kurisu, G, Nowaczyk, M.M, Kaila, V.R.I.
Deposit date:2019-11-27
Release date:2020-02-19
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Redox-coupled proton pumping drives carbon concentration in the photosynthetic complex I.
Nat Commun, 11, 2020
5MZM
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BU of 5mzm by Molmil
Structure of H-2Db in complex with TEIPP APL Trh4 p3P
Descriptor: Beta-2-microglobulin, Ceramide synthase 5 derived peptide Trh4 p3P, GLYCEROL, ...
Authors:Hafstrand, I, Achour, A, Sandalova, T.
Deposit date:2017-02-01
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The Immunogenicity of a Proline-Substituted Altered Peptide Ligand toward the Cancer-Associated TEIPP Neoepitope Trh4 Is Unrelated to Complex Stability.
J. Immunol., 200, 2018
8D36
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BU of 8d36 by Molmil
Crystal structure of SARS-CoV-2 fusion peptide in complex with neutralizing antibody COV44-62
Descriptor: Neutralizing antibody COV44-62 heavy chain, Neutralizing antibody COV44-62 light chain, Spike protein S2 fusion peptide
Authors:Yuan, M, Lee, C.C.D, Wilson, I.A.
Deposit date:2022-05-31
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Broadly neutralizing antibodies target the coronavirus fusion peptide.
Science, 377, 2022
8DGG
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BU of 8dgg by Molmil
Structure of glycosylated LAG-3 homodimer
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 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-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Silberstein, J.L, Mathews, I.I, Frank, J.A, Chan, K.-W, Fernandez, D, Du, J, Wang, J, Kong, X.-P, Cochran, J.R.
Deposit date:2022-06-23
Release date:2022-08-17
Last modified:2024-08-07
Method:X-RAY DIFFRACTION (3.78 Å)
Cite:Structural insights reveal interplay between LAG-3 homodimerization, ligand binding, and function.
Proc.Natl.Acad.Sci.USA, 121, 2024
7QOO
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BU of 7qoo by Molmil
Structure of the human inner kinetochore CCAN complex
Descriptor: Centromere protein C, Centromere protein H, Centromere protein I, ...
Authors:Vetter, I.R, Pesenti, M, Raisch, T.
Deposit date:2021-12-24
Release date:2022-06-08
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (4.6 Å)
Cite:Structure of the human inner kinetochore CCAN complex and its significance for human centromere organization.
Mol.Cell, 82, 2022
8DC5
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BU of 8dc5 by Molmil
CCHFV GP38 Hoti/Kosovo
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelopment polyprotein, IODIDE ION
Authors:Durie, I.A, Bergeron, E, Pegan, S.D, McGuire, J.
Deposit date:2022-06-15
Release date:2022-12-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.21 Å)
Cite:Structural characterization of protective non-neutralizing antibodies targeting Crimean-Congo hemorrhagic fever virus.
Nat Commun, 13, 2022
6GZD
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BU of 6gzd by Molmil
Crystal structure of Human CSNK1A1 with A86
Descriptor: 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, Casein kinase I isoform alpha, ...
Authors:Ben-Neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J.
Deposit date:2018-07-03
Release date:2018-08-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
8B2N
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BU of 8b2n by Molmil
Potempin A (PotA) from Tannerella forsythia in complex with the catalytic domain of human MMP-12
Descriptor: CALCIUM ION, Macrophage metalloelastase, Tannerella forsythia potempin A (PotA), ...
Authors:Potempa, J, Ksiazek, M, Goulas, T, Cuppari, A, Rodriguez-Banqueri, A, Arolas, J.L, Lopez-Pelegrin, M, Garcia-Ferrer, I, Guevara, T.
Deposit date:2022-09-14
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia.
Chem Sci, 14, 2023
6YXB
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BU of 6yxb by Molmil
Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148K variant (space group P21)
Descriptor: FLAVIN MONONUCLEOTIDE, Multi-sensor hybrid histidine kinase, SULFATE ION
Authors:Remeeva, A, Nazarenko, V, Kovalev, K, Gushchin, I.
Deposit date:2020-04-30
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins.
J.Biol.Chem., 296, 2021
6YX4
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BU of 6yx4 by Molmil
Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148K variant with morpholine
Descriptor: FLAVIN MONONUCLEOTIDE, GLYCEROL, Multi-sensor hybrid histidine kinase, ...
Authors:Remeeva, A, Nazarenko, V, Kovalev, K, Gushchin, I.
Deposit date:2020-04-30
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins.
J.Biol.Chem., 296, 2021
6ZIP
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BU of 6zip by Molmil
Crystal Structure of Two-Domain Laccase mutant R240A from Streptomyces griseoflavus
Descriptor: COPPER (II) ION, GLYCEROL, OXYGEN MOLECULE, ...
Authors:Gabdulkhakov, A.G, Tishchenko, T.V, Kolyadenko, I.A.
Deposit date:2020-06-26
Release date:2021-05-05
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The role of positive charged residue in the proton-transfer mechanism of two-domain laccase from Streptomyces griseoflavus Ac-993.
J.Biomol.Struct.Dyn., 40, 2022
8CTW
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BU of 8ctw by Molmil
Crystal structure of a K+ selective NaK mutant (NaK2K) -Na+,Tl+ complex
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, SODIUM ION, ...
Authors:Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D.
Deposit date:2022-05-16
Release date:2023-06-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Direct visualization of electric field-stimulated ion conduction in a potassium channel
To Be Published
8CTX
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BU of 8ctx by Molmil
Crystal structure of a K+ selective NaK mutant (NaK2K) -K+,Tl+ complex
Descriptor: POTASSIUM ION, Potassium channel protein, THALLIUM (I) ION
Authors:Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D.
Deposit date:2022-05-16
Release date:2023-06-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Direct visualization of electric field-stimulated ion conduction in a potassium channel
To Be Published
8CTV
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BU of 8ctv by Molmil
Crystal structure of a K+ selective NaK mutant (NaK2K) -Tl+ complex
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, SODIUM ION, ...
Authors:Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D.
Deposit date:2022-05-16
Release date:2023-06-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Direct visualization of electric field-stimulated ion conduction in a potassium channel
To Be Published
8DID
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BU of 8did by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
2MDB
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BU of 2mdb by Molmil
Tachyplesin I in the presence of lipopolysaccharide
Descriptor: Tachyplesin-1
Authors:Kushibiki, T, Kamiya, M, Aizawa, T, Kumaki, Y, Kikukawa, T, Mizuguchi, M, Demura, M, Kawabata, S.I, Kawano, K.
Deposit date:2013-09-09
Release date:2014-02-19
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Interaction between tachyplesin I, an antimicrobial peptide derived from horseshoe crab, and lipopolysaccharide.
Biochim.Biophys.Acta, 1844, 2014
2MZP
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BU of 2mzp by Molmil
Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C
Descriptor: CALCIUM ION, Troponin C, slow skeletal and cardiac muscles, ...
Authors:Pineda Sanabria, S.E, Robertson, I.M, Sykes, B.D.
Deposit date:2015-02-20
Release date:2015-06-03
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure and Dynamics of the Acidosis-Resistant A162H Mutant of the Switch Region of Troponin I Bound to the Regulatory Domain of Troponin C.
Biochemistry, 54, 2015
8EE1
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BU of 8ee1 by Molmil
KS-AT didomain from module 2 of the 6-deoxyerythronolide B synthase in complex with antibody fragment AA5
Descriptor: 6-deoxyerythronolide B synthase, AA5 antibody heavy chain, AA5 antibody light chain
Authors:Cogan, D.P, Brodsky, K.L, Guzman, K.M, Mathews, I.I, Khosla, C.
Deposit date:2022-09-06
Release date:2023-05-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and Characterization of Antibody Probes of Module 2 of the 6-Deoxyerythronolide B Synthase.
Biochemistry, 62, 2023
7TAW
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BU of 7taw by Molmil
Cryo-EM structure of the Csy-AcrIF24-promoter DNA dimer
Descriptor: AcrIF24, CRISPR type I-F/YPEST-associated protein Csy2, CRISPR type I-F/YPEST-associated protein Csy3, ...
Authors:Mukherjee, I.A, Chang, L.
Deposit date:2021-12-21
Release date:2022-09-21
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structural basis of AcrIF24 as an anti-CRISPR protein and transcriptional suppressor.
Nat.Chem.Biol., 18, 2022
6ZUI
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BU of 6zui by Molmil
Crystal structure of the Cys-Ser mutant of the cpYFP-based biosensor for hypochlorous acid
Descriptor: HTH-type transcriptional repressor NemR,Green fluorescent protein,Green fluorescent protein,HTH-type transcriptional repressor NemR
Authors:Tossounian, M.A, Van Molle, I, Messens, J.
Deposit date:2020-07-23
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.200082 Å)
Cite:Hypocrates is a genetically encoded fluorescent biosensor for (pseudo)hypohalous acids and their derivatives.
Nat Commun, 13, 2022

223532

PDB entries from 2024-08-07

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