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5MZK
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BU of 5mzk by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
Descriptor: 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Rowland, P.
Deposit date:2017-01-31
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5MZC
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BU of 5mzc by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Descriptor: 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Rowland, P.
Deposit date:2017-01-31
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
6PGO
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BU of 6pgo by Molmil
Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor
Descriptor: 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Mohr, C.
Deposit date:2019-06-24
Release date:2019-12-25
Last modified:2020-01-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors.
J.Med.Chem., 63, 2020
6XHM
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BU of 6xhm by Molmil
Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
Deposit date:2020-06-19
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.406 Å)
Cite:Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
6PGP
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BU of 6pgp by Molmil
Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor
Descriptor: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one, CALCIUM ION, GTPase KRas, ...
Authors:Mohr, C, Whittington, D.A.
Deposit date:2019-06-24
Release date:2019-12-25
Last modified:2020-01-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors.
J.Med.Chem., 63, 2020
5N7T
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BU of 5n7t by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Descriptor: 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Rowland, P.
Deposit date:2017-02-21
Release date:2017-06-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
8A3Q
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BU of 8a3q by Molmil
Human Plasma Kallekrein in complex with 14W
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein, ...
Authors:McEwan, P.A.
Deposit date:2022-06-08
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema.
J.Med.Chem., 65, 2022
6XHO
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BU of 6xho by Molmil
Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Authors:Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
Deposit date:2020-06-19
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.446 Å)
Cite:Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
5MZI
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BU of 5mzi by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Descriptor: 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Rowland, P.
Deposit date:2017-01-31
Release date:2017-04-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
2JK6
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BU of 2jk6 by Molmil
Structure of Trypanothione Reductase from Leishmania infantum
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TRYPANOTHIONE REDUCTASE
Authors:Baiocco, P, Colotti, G, Franceschini, S, Ilari, A.
Deposit date:2008-08-21
Release date:2009-04-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Molecular Basis of Antimony Treatment in Leishmaniasis.
J.Med.Chem., 52, 2009
8AUZ
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BU of 8auz by Molmil
Crystal structure of GSK3 beta (GSK3b) in complex with FL291.
Descriptor: 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, SULFATE ION
Authors:Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-08-26
Release date:2023-04-19
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
8AV1
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BU of 8av1 by Molmil
Crystal structure of GSK3 beta (GSK3b) in complex with CD7.
Descriptor: 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ...
Authors:Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-08-26
Release date:2023-04-19
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
6XHL
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BU of 6xhl by Molmil
Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Descriptor: 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
Deposit date:2020-06-19
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.471 Å)
Cite:Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
8B7H
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BU of 8b7h by Molmil
Crystal structure of human Gremlin-1 in complex with Fab
Descriptor: Fab antibody fragment (heavy chain), Fab antibody fragment (light chain), Gremlin-1
Authors:Schulze, M.-S, Martinez-Fleites, C.
Deposit date:2022-09-30
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of ginisortamab, a potent and novel anti-gremlin-1 antibody in clinical development for the treatment of cancer.
Mabs, 15, 2023
3L16
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BU of 3l16 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Descriptor: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
2NAF
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BU of 2naf by Molmil
Solution structure of peptidyl-tRNA hydrolase from Mycobacterium smegmatis
Descriptor: Peptidyl-tRNA hydrolase
Authors:Yadav, R, Pathak, P, Fatma, F, Kabra, A, Pulavarti, S, Jain, A, Kumar, A, Shukla, V, Arora, A.
Deposit date:2015-12-23
Release date:2017-01-11
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural characterization of peptidyl-tRNA hydrolase from Mycobacterium smegmatis by NMR spectroscopy.
Biochim.Biophys.Acta, 1864, 2016
6GQQ
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BU of 6gqq by Molmil
Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35)
Descriptor: Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
Authors:Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y.
Deposit date:2018-06-07
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
6GXW
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Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4
Descriptor: (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ...
Authors:Shaik, T.B, Marek, M, Romier, C.
Deposit date:2018-06-27
Release date:2018-08-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.071 Å)
Cite:Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
5WUX
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BU of 5wux by Molmil
TNFalpha-certolizumab Fab
Descriptor: Tumor necrosis factor alpha, heavy, light
Authors:Heo, Y.S, Lee, J.U.
Deposit date:2016-12-21
Release date:2017-06-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Molecular Basis for the Neutralization of Tumor Necrosis Factor alpha by Certolizumab Pegol in the Treatment of Inflammatory Autoimmune Diseases
Int J Mol Sci, 18, 2017
4Q6R
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BU of 4q6r by Molmil
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Descriptor: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivas, H.
Deposit date:2014-04-23
Release date:2014-05-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Orally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
J.Med.Chem., 57, 2014
5K7G
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IRAK4 in complex with AZ3862
Descriptor: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Ferguson, A.D.
Deposit date:2016-05-26
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K76
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BU of 5k76 by Molmil
IRAK4 in complex with Compound 28
Descriptor: Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Authors:Ferguson, A.D.
Deposit date:2016-05-25
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K7I
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IRAK4 in complex with AZ3864
Descriptor: (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION
Authors:Ferguson, A.D.
Deposit date:2016-05-26
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
2R4F
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BU of 2r4f by Molmil
Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors
Descriptor: (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION
Authors:Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C.
Deposit date:2007-08-31
Release date:2008-04-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
5K75
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IRAK4 in complex with Compound 1
Descriptor: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine
Authors:Ferguson, A.D.
Deposit date:2016-05-25
Release date:2017-12-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017

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