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8W47
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X-ray crystal structure of V30M-TTR in complex with isorhapontigenin
Descriptor: 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol, SODIUM ION, Transthyretin
Authors:Yokoyama, T.
Deposit date:2023-08-23
Release date:2023-11-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
8W4T
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Crystal structure of PDE5A in complex with a novel inhibitor
Descriptor: 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ...
Authors:Liu, J.Y, Li, M.J, Xu, Y.C.
Deposit date:2023-08-24
Release date:2023-11-22
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
8V2T
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Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591
Descriptor: 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-23
Release date:2023-12-06
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.402 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
8V4J
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BU of 8v4j by Molmil
Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233
Descriptor: 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ...
Authors:Junop, M.S, Brown, C, Szabla, R.
Deposit date:2023-11-29
Release date:2023-12-13
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria.
J.Med.Chem., 67, 2024
8WD4
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BU of 8wd4 by Molmil
EGFR(L858R/T790/C797S) in complex with compound 5j
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
Authors:Nishikawa, Y.
Deposit date:2023-09-14
Release date:2023-12-20
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation.
Bioorg.Med.Chem.Lett., 98, 2023
8WIU
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Bromodomain and Extra-terminal Domain (BET) BRD4
Descriptor: 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4
Authors:Cao, D, Zhiyan, D, Xiong, B.
Deposit date:2023-09-25
Release date:2024-01-03
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
8WE3
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BU of 8we3 by Molmil
Crystal structure of human FABP4 complexed with C7
Descriptor: 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid, Fatty acid-binding protein, adipocyte
Authors:Xie, H, Chen, G.F, Xu, Y.C, Li, M.J.
Deposit date:2023-09-16
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3.
Eur.J.Med.Chem., 264, 2023
8WDX
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BU of 8wdx by Molmil
Crystal structure of human FABP4 complexed with C3
Descriptor: 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid, Fatty acid-binding protein, ...
Authors:Xie, H, Chen, G.F, Xu, Y.C.
Deposit date:2023-09-16
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3.
Eur.J.Med.Chem., 264, 2023
8X6R
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KRasG12C in complex with inhibitor
Descriptor: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ...
Authors:Amano, Y, Tateishi, Y.
Deposit date:2023-11-21
Release date:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
8WY3
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BU of 8wy3 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21
Descriptor: Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
Authors:Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
Deposit date:2023-10-30
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WY7
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BU of 8wy7 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22
Descriptor: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4
Authors:Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
Deposit date:2023-10-30
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WXY
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BU of 8wxy by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23
Descriptor: 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL
Authors:Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
Deposit date:2023-10-30
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WYG
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BU of 8wyg by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22
Descriptor: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2
Authors:Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
Deposit date:2023-10-30
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8VKZ
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BU of 8vkz by Molmil
Crystal structure of Glucocorticoid Receptor in complex with an inhibitor
Descriptor: (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, Glucocorticoid receptor, Nuclear receptor coactivator 2
Authors:Judge, R.A, Hobson, A.D.
Deposit date:2024-01-10
Release date:2024-01-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.133 Å)
Cite:Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties.
Rsc Med Chem, 15, 2024
8UV0
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Discovery of (4-Pyrazolyl)-2-Aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2
Descriptor: 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol, Cyclin-dependent kinase 2
Authors:Deller, M.C, Epling, L.B.
Deposit date:2023-11-02
Release date:2024-02-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of (4-Pyrazolyl)-2-aminopyrimidines as Potent and Selective Inhibitors of Cyclin-Dependent Kinase 2.
J.Med.Chem., 67, 2024
8UTE
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BU of 8ute by Molmil
Structure of SARS-Cov2 3CLPro in complex with Compound 27
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Authors:Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J.
Deposit date:2023-10-31
Release date:2024-03-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
8V8H
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BU of 8v8h by Molmil
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4).
Descriptor: (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-12-05
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (3.58 Å)
Cite:Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
8V8U
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BU of 8v8u by Molmil
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12).
Descriptor: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-12-06
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
8V8I
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PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5).
Descriptor: (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ...
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-12-05
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
8V8J
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BU of 8v8j by Molmil
PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5).
Descriptor: (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ...
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-12-05
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
8VSG
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BU of 8vsg by Molmil
SARS-CoV-2 main protease with covalent inhibitor
Descriptor: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Bell, J.A, Bandera, A.M.
Deposit date:2024-01-24
Release date:2024-04-03
Method:X-RAY DIFFRACTION (2.071 Å)
Cite:Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Bioorg.Med.Chem., 103, 2024
8V8V
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BU of 8v8v by Molmil
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7).
Descriptor: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-12-06
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
8VHL
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BU of 8vhl by Molmil
Structure of DHODH in Complex with Ligand 17
Descriptor: ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Shaffer, P.L.
Deposit date:2024-01-02
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8VHM
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BU of 8vhm by Molmil
Structure of DHODH in Complex with Fragment 2
Descriptor: ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ...
Authors:Shaffer, P.L.
Deposit date:2024-01-02
Release date:2024-04-03
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8VEU
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BU of 8veu by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 23
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024

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