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6P9E
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BU of 6p9e by Molmil
Crystal structure of IL-36gamma complexed to A-552
Descriptor: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma
Authors:Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E.
Deposit date:2019-06-10
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis.
Sci Rep, 9, 2019
4KHM
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BU of 4khm by Molmil
HCV NS5B GT1A with GSK5852
Descriptor: HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-30
Release date:2013-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KBI
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BU of 4kbi by Molmil
HCV NS5B GT1B N316Y with CMPD 4
Descriptor: 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-23
Release date:2013-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KB7
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BU of 4kb7 by Molmil
HCV NS5B GT1B N316Y with CMPD 32
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-23
Release date:2013-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KHR
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BU of 4khr by Molmil
HCV NS5B GT1A C316Y with GSK5852
Descriptor: NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-05-01
Release date:2013-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KAI
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BU of 4kai by Molmil
HCV NS5B GT1B N316 with GSK5852A
Descriptor: HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-22
Release date:2013-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KE5
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BU of 4ke5 by Molmil
HCV NS5B GT1B N316Y with GSK5852
Descriptor: HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
Authors:Williams, S.P, Kahler, K.M, Shotwell, J.B.
Deposit date:2013-04-25
Release date:2013-05-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4Z2B
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BU of 4z2b by Molmil
The structure of human PDE12 residues 161-609 in complex with GSK3036342A
Descriptor: 1,2-ETHANEDIOL, 2',5'-phosphodiesterase 12, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Nolte, R.T, Wisely, B, Wang, L, Wood, E.R.
Deposit date:2015-03-29
Release date:2015-06-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
4Z0V
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BU of 4z0v by Molmil
The structure of human PDE12 residues 161-609
Descriptor: 2',5'-phosphodiesterase 12, GLYCEROL, MAGNESIUM ION
Authors:Nolte, R.T, Wisely, B, Wang, L, Wood, E.R.
Deposit date:2015-03-26
Release date:2015-06-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
6MVQ
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BU of 6mvq by Molmil
HCV NS5B 1b N316 bound to Compound 31
Descriptor: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase
Authors:Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
Deposit date:2018-10-26
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
3ETA
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BU of 3eta by Molmil
Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor
Descriptor: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain
Authors:Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S.
Deposit date:2008-10-07
Release date:2009-05-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
7SIU
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BU of 7siu by Molmil
Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745
Descriptor: 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
Authors:Longenecker, K.L, Korepanova, A, Qiu, W.
Deposit date:2021-10-14
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
6MVP
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BU of 6mvp by Molmil
HCV NS5B 1b N316 bound to Compound 18
Descriptor: (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein
Authors:Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
Deposit date:2018-10-26
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
6MVO
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BU of 6mvo by Molmil
HCV NS5B 1A Y316 bound to Compound 49
Descriptor: 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, SULFATE ION
Authors:Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
Deposit date:2018-10-26
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
6MVK
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BU of 6mvk by Molmil
HCV NS5B 1b N316 bound to Compound 18
Descriptor: (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase
Authors:Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
Deposit date:2018-10-26
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
3EKN
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BU of 3ekn by Molmil
Insulin receptor kinase complexed with an inhibitor
Descriptor: 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Insulin receptor
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
3EKK
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BU of 3ekk by Molmil
Insulin receptor kinase complexed with an inhibitor
Descriptor: 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide, Insulin receptor
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Sabbatini, P, Shewchuk, L.
Deposit date:2008-09-19
Release date:2008-12-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3ELJ
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BU of 3elj by Molmil
Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.
Descriptor: 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide, Mitogen-activated protein kinase 8
Authors:Chamberlain, S, Atkins, C, Deanda, F, Dumble, M, Gerding, R, Groy, A, Korenchuk, S, Kumar, R, Lei, H, Mook, R, Moorthy, G, Redman, A, Rowland, J, Shewchuk, L, Vicentini, G, Mosley, J.
Deposit date:2008-09-22
Release date:2008-12-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
6BL0
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BU of 6bl0 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11
Descriptor: (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
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BU of 6bl2 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15
Descriptor: 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKX
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BU of 6bkx by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1
Descriptor: (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
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BU of 6bky by Molmil
Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2
Descriptor: (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL1
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BU of 6bl1 by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13
Descriptor: (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKZ
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BU of 6bkz by Molmil
Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3
Descriptor: (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Jakob, C.G, Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018

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