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PDB: 235 results

6VX2
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BU of 6vx2 by Molmil
HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid
Descriptor: (5-methyl-1-benzofuran-3-yl)acetic acid, IODIDE ION, Integrase, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-02-21
Release date:2021-02-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid
To Be Published
6W0U
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BU of 6w0u by Molmil
HIV Integrase core domain in complex with inhibitor 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)acetic acid
Descriptor: 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid, IODIDE ION, Integrase, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-03-02
Release date:2021-03-03
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:HIV Integrase core domain in complex with inhibitor
To Be Published
6W42
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BU of 6w42 by Molmil
HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid
Descriptor: 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid, HIV Integrase catalytic domain, IODIDE ION, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-03-09
Release date:2021-03-10
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid
To Be Published
7LQP
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BU of 7lqp by Molmil
Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening
Descriptor: 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid, IODIDE ION, Integrase, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2021-02-15
Release date:2022-02-23
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening
To Be Published
7LO4
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BU of 7lo4 by Molmil
SARS-CoV-2 spike receptor-binding domain with a G485R mutation in complex with human ACE2
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Weekley, C.M, Parker, M.W.
Deposit date:2021-02-09
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.465 Å)
Cite:SARS-CoV-2 Spike receptor-binding domain with a G485R mutation in complex with human ACE2
Biorxiv, 2021
6WC8
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BU of 6wc8 by Molmil
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
Descriptor: IODIDE ION, Integrase, SULFATE ION, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-03-29
Release date:2021-03-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:HIV Integrase core domain in complex with inhibitor
To Be Published
6WE7
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BU of 6we7 by Molmil
HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic acid
Descriptor: (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid, IODIDE ION, Integrase, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-04-01
Release date:2021-04-07
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:HIV Integrase core domain in complex with inhibitor
To Be Published
1A87
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BU of 1a87 by Molmil
COLICIN N
Descriptor: COLICIN N
Authors:Vetter, I.R, Parker, M.W, Tucker, A.D, Lakey, J.H, Pattus, F, Tsernoglou, D.
Deposit date:1998-04-03
Release date:1999-04-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of a colicin N fragment suggests a model for toxicity.
Structure, 6, 1998
5IMW
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BU of 5imw by Molmil
Trapped Toxin
Descriptor: Intermedilysin
Authors:Lawrence, S.L, Feil, S.C, Morton, C.J, Parker, M.W.
Deposit date:2016-03-07
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structural Basis for Receptor Recognition by the Human CD59-Responsive Cholesterol-Dependent Cytolysins.
Structure, 24, 2016
7L2Y
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BU of 7l2y by Molmil
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
Descriptor: 4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid, IODIDE ION, Integrase, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2020-12-17
Release date:2021-12-22
Method:X-RAY DIFFRACTION (1.982 Å)
Cite:HIV Integrase core domain in complex with inhibitor
To Be Published
2R5G
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BU of 2r5g by Molmil
Structure of human CLIC2, crystal form B
Descriptor: Chloride intracellular channel protein 2
Authors:Gorman, M.A, Hansen, G, Cromer, B.A, Parker, M.W.
Deposit date:2007-09-03
Release date:2007-11-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure of the Janus Protein Human CLIC2
J.Mol.Biol., 374, 2007
2R4V
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BU of 2r4v by Molmil
Structure of human CLIC2, crystal form A
Descriptor: Chloride intracellular channel protein 2, GLUTATHIONE
Authors:Hansen, G, Cromer, B.A, Gorman, M.A, Parker, M.W.
Deposit date:2007-09-02
Release date:2007-11-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of the Janus Protein Human CLIC2
J.Mol.Biol., 374, 2007
3AO1
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BU of 3ao1 by Molmil
Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase
Descriptor: 1,3-benzodioxol-5-ol, CADMIUM ION, POL polyprotein, ...
Authors:Wielens, J, Parker, M.W, Chalmers, D.K, Scanlon, M.J.
Deposit date:2010-09-17
Release date:2011-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
3AKN
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BU of 3akn by Molmil
X-ray structure of iFABP from human and rat with bound fluorescent fatty acid analogue
Descriptor: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid, Fatty acid-binding protein, intestinal
Authors:Wielens, J, Laguerre, A.J.K, Parker, M.W, Scanlon, M.J.
Deposit date:2010-07-14
Release date:2011-07-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structures of human and rat intestinal fatty acid binding protein in complex with 11-(Dansylamino)undecanoic acid
To be Published
6UUG
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BU of 6uug by Molmil
Structure of methanesulfinate monooxygenase MsuC from Pseudomonas fluorescens at 1.69 angstrom resolution
Descriptor: Putative dehydrogenase
Authors:Soule, J, Gnann, A.D, Gonzalez, R, Parker, M.J, McKenna, K.C, Nguyen, S.V, Phan, N.T, Wicht, D.K, Dowling, D.P.
Deposit date:2019-10-30
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.685 Å)
Cite:Structure and function of the two-component flavin-dependent methanesulfinate monooxygenase within bacterial sulfur assimilation.
Biochem.Biophys.Res.Commun., 522, 2020
2GSS
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BU of 2gss by Molmil
HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ETHACRYNIC ACID, GLUTATHIONE S-TRANSFERASE P1-1, ...
Authors:Oakley, A.J, Rossjohn, J, Parker, M.W.
Deposit date:1996-10-29
Release date:1997-11-12
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate.
Biochemistry, 36, 1997
1KOB
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BU of 1kob by Molmil
TWITCHIN KINASE FRAGMENT (APLYSIA), AUTOREGULATED PROTEIN KINASE DOMAIN
Descriptor: TWITCHIN, VALINE
Authors:Kobe, B, Heierhorst, J, Feil, S.C, Parker, M.W, Benian, G.M, Weiss, K.R, Kemp, B.E.
Deposit date:1996-06-28
Release date:1997-03-12
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Giant protein kinases: domain interactions and structural basis of autoregulation.
EMBO J., 15, 1996
6PDG
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BU of 6pdg by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 83
Descriptor: 5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.919 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDA
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BU of 6pda by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 74
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.448 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDE
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BU of 6pde by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 40
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PD8
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BU of 6pd8 by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 39
Descriptor: 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.738 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDC
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BU of 6pdc by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 42
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PD9
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BU of 6pd9 by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDF
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BU of 6pdf by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 55
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDB
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BU of 6pdb by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 80
Descriptor: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
Authors:Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
Deposit date:2019-06-18
Release date:2020-04-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020

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PDB entries from 2024-08-28

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