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8BOE
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BU of 8boe by Molmil
Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
Descriptor: 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2022-11-15
Release date:2023-11-29
Last modified:2024-06-12
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:First-in-Class Dual Hybrid Carbonic Anhydrase Inhibitors and Transient Receptor Potential Vanilloid 1 Agonists Revert Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 66, 2023
6OKO
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BU of 6oko by Molmil
Crystal structure of mRIPK3 complexed with N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Descriptor: 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 3
Authors:Pokross, M.E.
Deposit date:2019-04-14
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage.
Acs Med.Chem.Lett., 11, 2020
4RUZ
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BU of 4ruz by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide
Descriptor: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RUY
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BU of 4ruy by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-propoxybenzenesulfonamide
Descriptor: 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RUX
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BU of 4rux by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-(allyloxy)benzenesulfonamide
Descriptor: 4-(allyloxy)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
5VLR
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BU of 5vlr by Molmil
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
Descriptor: 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Sack, J.S.
Deposit date:2017-04-26
Release date:2017-06-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
5OLF
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BU of 5olf by Molmil
Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions in Living Cancer Cells
Descriptor: GBA-ALA-CYS-ARG-PHE-PHE-CYS
Authors:Brancaccio, D, Carotenuto, A.
Deposit date:2017-07-27
Release date:2018-06-06
Last modified:2024-10-23
Method:SOLUTION NMR
Cite:Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells.
J. Med. Chem., 61, 2018
5LCI
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BU of 5lci by Molmil
Solution structure of BOLA1 from Homo sapiens
Descriptor: BolA-like protein 1
Authors:Nasta, V, Ciofi Baffoni, S, Banci, L.
Deposit date:2016-06-21
Release date:2016-08-31
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Mitochondrial Bol1 and Bol3 function as assembly factors for specific iron-sulfur proteins.
Elife, 5, 2016
8QPH
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BU of 8qph by Molmil
Crystal structure of Lymantria dispar CPV14 polyhedra 14 crystals
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Polyhedrin
Authors:Trincao, J, Warren, A, Crawshaw, A, Sutton, G, Stuart, D, Evans, G.
Deposit date:2023-10-02
Release date:2023-11-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:VMXm - A sub-micron focus macromolecular crystallography beamline at Diamond Light Source.
J.Synchrotron Radiat., 31, 2024
8QQC
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BU of 8qqc by Molmil
Crystal structure of Lymantria dispar CPV14 polyhedra single crystal
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Polyhedrin
Authors:Trincao, J, Warren, A, Crawshaw, A, Sutton, G, Stuart, D, Evans, G.
Deposit date:2023-10-04
Release date:2023-11-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:VMXm - A sub-micron focus macromolecular crystallography beamline at Diamond Light Source.
J.Synchrotron Radiat., 31, 2024
7R8D
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BU of 7r8d by Molmil
The structure of human ABCG1 E242Q with cholesterol
Descriptor: CHOLESTEROL, Isoform 4 of ATP-binding cassette sub-family G member 1
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R8A
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BU of 7r8a by Molmil
The structure of human ABCG5/ABCG8 purified from mammalian cells
Descriptor: 2C7 Fab heavy chain, 2C7 Fab light chain, ATP-binding cassette sub-family G member 5, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R8B
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BU of 7r8b by Molmil
The structure of human ABCG5/ABCG8 supplemented with cholesterol
Descriptor: 2C7 Fab heavy chain, 2C7 Fab light chain, ATP-binding cassette sub-family G member 5, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R88
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BU of 7r88 by Molmil
The structure of human ABCG5-I529W/ABCG8-WT
Descriptor: 2C7 Fab heavy chain, 2C7 Fab light chain, ATP-binding cassette sub-family G member 5, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R8E
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BU of 7r8e by Molmil
The structure of human ABCG1 E242Q complexed with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, Isoform 4 of ATP-binding cassette sub-family G member 1, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R89
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BU of 7r89 by Molmil
The structure of human ABCG5/ABCG8 purified from yeast
Descriptor: 2C7 Fab heavy chain, 2C7 Fab light chain, ATP-binding cassette sub-family G member 5, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R87
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BU of 7r87 by Molmil
The structure of human ABCG5-WT/ABCG8-I419E
Descriptor: 2C7 Fab heavy chain, 2C7 Fab light chain, ATP-binding cassette sub-family G member 5, ...
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
7R8C
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BU of 7r8c by Molmil
The structure of human ABCG1
Descriptor: Isoform 4 of ATP-binding cassette sub-family G member 1
Authors:Sun, Y, Li, X, Long, T.
Deposit date:2021-06-26
Release date:2021-09-08
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Proc.Natl.Acad.Sci.USA, 118, 2021
6PGX
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BU of 6pgx by Molmil
Synthesis of novel tellurides bearing benzensulfonamide moiety as carbonic anhydrase inhibitors with antitumor activity
Descriptor: 4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2019-06-25
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Synthesis of novel tellurides bearing benzensulfonamide moiety as carbonic anhydrase inhibitors with antitumor activity.
Eur.J.Med.Chem., 181, 2019
5OJT
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BU of 5ojt by Molmil
Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist
Descriptor: ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN
Authors:Brancaccio, D, Carotenuto, A.
Deposit date:2017-07-24
Release date:2017-11-22
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Structure-Activity Relationships and Biological Characterization of a Novel, Potent, and Serum Stable C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonist.
J. Med. Chem., 60, 2017
5OMZ
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BU of 5omz by Molmil
Solution structure of domain III (DIII)of Zika virus Envelope protein
Descriptor: Envelope Protein
Authors:Zerbe, O, Bardelli, M.
Deposit date:2017-08-02
Release date:2017-10-04
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:A Human Bi-specific Antibody against Zika Virus with High Therapeutic Potential.
Cell, 171, 2017
6SDT
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BU of 6sdt by Molmil
HUMAN CARBONIC ANHYDRASE VII IN COMPLEX WITH A SULFONAMIDE INHIBITOR
Descriptor: Carbonic anhydrase 7, ZINC ION, phenyl-(4-sulfamoylphenoxy)phosphinic acid
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2019-07-29
Release date:2020-06-10
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
6SDS
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BU of 6sds by Molmil
HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2019-07-29
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
6B5A
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BU of 6b5a by Molmil
Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide
Descriptor: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, ZINC ION
Authors:Lomelino, C.L, McKenna, R.M.
Deposit date:2017-09-28
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.622 Å)
Cite:Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
3UMF
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BU of 3umf by Molmil
Schistosoma mansoni adenylate kinase
Descriptor: Adenylate kinase
Authors:Marques, I, DeMarco, R, Pereira, H.M.
Deposit date:2011-11-13
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.047 Å)
Cite:Structural and kinetic studies of Schistosoma mansoni adenylate kinases.
Mol.Biochem.Parasitol., 185, 2012

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