5IUQ
 
 | | Galectin-3c in complex with Bisamido-thiogalactoside derivative 4 | | Descriptor: | 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside, Galectin-3 | | Authors: | Noresson, A.-L, Aurelius, O, Oberg, C.T, Engstrom, O, Sundin, A.P, Hakansson, M, Logan, D.T, Leffler, H, Nilsson, U.J. | | Deposit date: | 2016-03-18 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.121 Å) | | Cite: | Controlling protein:ligand complex conformation through tuning of arginine-arene interactions: Synthetic and structural studies with 3-benzamido-2-sulfo-galactosides as galectin-3 ligands
To Be Published
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7PVU
 | | Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1 | | Descriptor: | Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide | | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | | Deposit date: | 2021-10-05 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.154 Å) | | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Nat Commun, 14, 2023
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5H8X
 | | Crystal structure of the complex MMP-8/BF471 (catechol inhibitor) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Tortorella, P. | | Deposit date: | 2015-12-24 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Catechol-based matrix metalloproteinase inhibitors with additional antioxidative activity.
J Enzyme Inhib Med Chem, 31, 2016
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4AWP
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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6DD6
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6D7W
 | | Cryo-EM structure of the mitochondrial calcium uniporter from N. fischeri at 3.8 Angstrom resolution | | Descriptor: | CALCIUM ION, Mitochondrial calcium uniporter | | Authors: | Nguyen, N.X, Armache, J.-P, Cheng, Y, Bai, X.C. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Cryo-EM structure of a fungal mitochondrial calcium uniporter.
Nature, 559, 2018
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8JV7
 | | Cryo-EM structure of the panda P2X7 receptor in complex with PPADS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid, P2X purinoceptor | | Authors: | Sheng, D, Hattori, M. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-29 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insights into the orthosteric inhibition of P2X receptors by non-ATP analog antagonists.
Elife, 12, 2024
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8OFA
 | | Crystal structure of human cathepsin L interacting with tosyl phenylalanyl chloromethyl ketone (TPCK) | | Descriptor: | 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Ewert, W, Reinke, P.Y.A, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-03-14 | | Release date: | 2023-11-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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6DSO
 | | Cryo-EM structure of murine AA amyloid fibril | | Descriptor: | Serum amyloid A-2 protein | | Authors: | Loerch, S, Liberta, F, Grigorieff, N, Fandrich, M, Schmidt, M. | | Deposit date: | 2018-06-14 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM fibril structures from systemic AA amyloidosis reveal the species complementarity of pathological amyloids.
Nat Commun, 10, 2019
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7M5N
 | | PCNA bound to peptide mimetic with linker | | Descriptor: | 1,3-dimethylbenzene, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | | Authors: | Vandborg, B.A, Bruning, J.B. | | Deposit date: | 2021-03-24 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide.
Rsc Chem Biol, 2, 2021
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8EDB
 | | 5'-CGCGAATTCGCG-3' and an AT-specific binder (DB1884) complex | | Descriptor: | 4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Ogbonna, E.N, Wilson, W.D. | | Deposit date: | 2022-09-03 | | Release date: | 2023-02-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences.
Acs Bio Med Chem Au, 3, 2023
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6DGT
 | | Selective PI3K beta inhibitor bound to PI3K delta | | Descriptor: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J, Villasenor, A, McGrath, M. | | Deposit date: | 2018-05-18 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
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2YHD
 | | Human androgen receptor in complex with AF2 small molecule inhibitor | | Descriptor: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol, ANDROGEN RECEPTOR, SULFATE ION, ... | | Authors: | AxerioCilies, P, Lack, N.A, ShashiNayana, M.R, Chan, K.H, Yeung, A, LeBlanc, E, Guns, E, Rennie, P, Cherkasov, A. | | Deposit date: | 2011-04-28 | | Release date: | 2011-09-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Androgen Receptor Activation Function-2 (Af2) Site Identified Through Virtual Screening.
J.Med.Chem., 54, 2011
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6DNE
 | | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 | | Descriptor: | Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | | Authors: | Ren, C, Zhou, M.M. | | Deposit date: | 2018-06-06 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.958 Å) | | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7M9L
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-15
To Be Published
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7M9Q
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-33 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-33
To Be Published
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7RH9
 | | Cryo-EM structure of human rod CNGA1/B1 channel in apo state | | Descriptor: | Cyclic nucleotide-gated cation channel beta-1, cGMP-gated cation channel alpha-1 | | Authors: | Xue, J, Han, Y, Jiang, Y. | | Deposit date: | 2021-07-16 | | Release date: | 2021-11-03 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Structural mechanisms of assembly, permeation, gating, and pharmacology of native human rod CNG channel.
Neuron, 110, 2022
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7M9R
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-44 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-44
To Be Published
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7M9K
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9O
 | | HIV-1 Protease (I84V) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7MHE
 | | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7957 | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine, Fatty acid synthase | | Authors: | Aleshin, A.E, Lambert, L, Liddington, R.C, Cosford, N. | | Deposit date: | 2021-04-15 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635
To Be Published
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7M9M
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-55 | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9P
 | | HIV-1 Protease (I84V) in Complex with LR3-55 | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7MHD
 | | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635 | | Descriptor: | Fatty acid synthase, N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide | | Authors: | Aleshin, A.E, Lambert, L, Liddington, R.C, Cosford, N. | | Deposit date: | 2021-04-15 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635
To Be Published
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7M9N
 | | HIV-1 Protease (I84V) in Complex with LR3-68 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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