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7BHX
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BU of 7bhx by Molmil
Crystal structure of MAT2a bound to allosteric inhibitor (compound 31)
分子名称: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S.
登録日2021-01-11
公開日2021-04-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
7AW0
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BU of 7aw0 by Molmil
MerTK kinase domain in complex with purine inhibitor
分子名称: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.893 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVY
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BU of 7avy by Molmil
MerTK kinase domain in complex with quinazoline-based inhbitor
分子名称: N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVX
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BU of 7avx by Molmil
MerTK kinase domain in complex with NPS-1034
分子名称: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW3
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BU of 7aw3 by Molmil
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
分子名称: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW2
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BU of 7aw2 by Molmil
MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
分子名称: 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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BU of 7aw1 by Molmil
MerTK kinase domain in complex with a type 2 inhibitor
分子名称: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
登録日2020-11-06
公開日2021-03-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AAY
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BU of 7aay by Molmil
Crystal structure of MerTK kinase domain in complex with Merestinib
分子名称: CHLORIDE ION, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide, Tyrosine-protein kinase Mer
著者Schimpl, M, Pflug, A, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J.
登録日2020-09-05
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
7AAC
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BU of 7aac by Molmil
Crystal structure of the catalytic domain of human PARP1 in complex with veliparib
分子名称: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, Poly [ADP-ribose] polymerase 1, SULFATE ION
著者Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D.
登録日2020-09-04
公開日2021-01-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.593 Å)
主引用文献Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
7AAD
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BU of 7aad by Molmil
Crystal structure of the catalytic domain of human PARP1 in complex with olaparib
分子名称: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase 1, SULFATE ION
著者Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D.
登録日2020-09-04
公開日2021-01-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
7AAX
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BU of 7aax by Molmil
Crystal structure of MerTK kinase domain in complex with LDC1267
分子名称: CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide
著者Schimpl, M, Pflug, A, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J.
登録日2020-09-05
公開日2020-10-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.762 Å)
主引用文献A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
7AAB
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BU of 7aab by Molmil
Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47
分子名称: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
著者Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D.
登録日2020-09-04
公開日2021-01-13
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
7AAA
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BU of 7aaa by Molmil
Crystal structure of the catalytic domain of human PARP1 (apo)
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 1, ...
著者Schimpl, M, Ogden, T.E.H, Yang, J.-C, Underwood, E, Rawlins, P.B, Johannes, J.W, Easton, L.E, Embrey, K.J, Neuhaus, D.
登録日2020-09-04
公開日2021-01-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
7Z61
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BU of 7z61 by Molmil
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18)
分子名称: 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Goldberg, F.W, Ting, A.K.T, Schimpl, M.
登録日2022-03-10
公開日2022-07-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.738 Å)
主引用文献Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK.
Acs Med.Chem.Lett., 13, 2022
7AAZ
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BU of 7aaz by Molmil
Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor
分子名称: 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ...
著者Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J.
登録日2020-09-05
公開日2020-11-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.855 Å)
主引用文献A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
2WB5
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BU of 2wb5 by Molmil
GlcNAcstatins are nanomolar inhibitors of human O-GlcNAcase inducing cellular hyper-O-GlcNAcylation
分子名称: (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, CHLORIDE ION, O-GLCNACASE NAGJ, ...
著者Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, van Aalten, D.M.F.
登録日2009-02-20
公開日2009-03-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Glcnacstatins are Nanomolar Inhibitors of Human O-Glcnacase Inducing Cellular Hyper-O-Glcnacylation
Biochem.J., 420, 2009
2J62
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BU of 2j62 by Molmil
Structure of a bacterial O-glcnacase in complex with glcnacstatin
分子名称: CHLORIDE ION, N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-2-METHYLPROPANAMIDE, O-GlcNAcase NagJ
著者Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, Shepherd, S.M, Shpiro, N.A, van Aalten, D.M.F.
登録日2006-09-22
公開日2007-02-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献GlcNAcstatin: a picomolar, selective O-GlcNAcase inhibitor that modulates intracellular O-glcNAcylation levels.
J. Am. Chem. Soc., 128, 2006
5MJB
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BU of 5mjb by Molmil
Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor
分子名称: 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION
著者Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C.
登録日2016-11-30
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
5MJA
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Kinase domain of human EphB1 bound to a quinazoline-based inhibitor
分子名称: 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION
著者Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C.
登録日2016-11-30
公開日2017-05-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
6T3B
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BU of 6t3b by Molmil
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4)
分子名称: 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E.
登録日2019-10-10
公開日2020-01-01
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
5A0F
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BU of 5a0f by Molmil
Crystal structure of Yersinia Afp18-modified RhoA
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
著者Jank, T, Schimpl, M, van Aalten, D.M.
登録日2015-04-20
公開日2015-07-22
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Tyrosine glycosylation of Rho by Yersinia toxin impairs blastomere cell behaviour in zebrafish embryos.
Nat Commun, 6, 2015
5A01
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BU of 5a01 by Molmil
O-GlcNAc transferase from Drososphila melanogaster
分子名称: (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, O-GLYCOSYLTRANSFERASE
著者Mariappa, D, Zheng, X, Schimpl, M, Raimi, O, Rafie, K, Ferenbach, A.T, Mueller, H.J, van Aalten, D.M.F.
登録日2015-04-15
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Dual functionality of O-GlcNAc transferase is required for Drosophila development.
Open Biol, 5, 2015
5BNW
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The active site of O-GlcNAc transferase imposes constraints on substrate sequence
分子名称: (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, laminB1 residues 179-191
著者Pathak, S, Alonso, J, Schimpl, M, Rafie, K, Blair, D.E, Borodkin, V.S, Albarbarawi, O, van Aalten, D.M.F.
登録日2015-05-26
公開日2015-08-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
7OLX
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MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
分子名称: CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
著者Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
登録日2021-05-20
公開日2021-09-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLS
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MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
分子名称: 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
登録日2021-05-20
公開日2021-09-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021

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