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PDB: 146 件
4A33
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BU of 4a33 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND
分子名称: 2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Brand, S, Cleghorn, L.A.T, McElroy, S.P, Smith, V.C, Hallyburton, I, Harrison, J.R, Norcross, N.R, Norval, S, Spinks, D, Stojanovski, L, Torrie, L.S, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2011-09-29
公開日2011-12-21
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
J. Med. Chem., 55, 2012
4A31
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BU of 4a31 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND
分子名称: 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE, GLYCEROL, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ...
著者Robinson, D.A, Brand, S, Cleghorn, L.A.T, McElroy, S.P, Smith, V.C, Hallyburton, I, Harrison, J.R, Norcross, N.R, Norval, S, Spinks, D, Stojanovski, L, Torrie, L.S, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2011-09-29
公開日2011-12-21
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
J. Med. Chem., 55, 2012
4A32
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BU of 4a32 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A PYRAZOLE SULPHONAMIDE LIGAND
分子名称: 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE, GLYCEROL, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ...
著者Robinson, D.A, Brand, S, Cleghorn, L.A.T, McElroy, S.P, Smith, V.C, Hallyburton, I, Harrison, J.R, Norcross, N.R, Norval, S, Spinks, D, Stojanovski, L, Torrie, L.S, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2011-09-29
公開日2011-12-21
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors.
J. Med. Chem., 55, 2012
1XEP
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BU of 1xep by Molmil
Catechol in complex with T4 lysozyme L99A/M102Q
分子名称: BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ...
著者Graves, A.P, Brenk, R, Shoichet, B.K.
登録日2004-09-10
公開日2005-05-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Decoys for docking.
J.Med.Chem., 48, 2005
3ZLK
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BU of 3zlk by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2013-02-01
公開日2013-02-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.952 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
6FZ5
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Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound
分子名称: 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ...
著者Kersten, F.C, Brenk, R.
登録日2018-03-14
公開日2019-03-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
6FZ2
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BU of 6fz2 by Molmil
Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound
分子名称: GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ...
著者Kersten, F.C, Brenk, R, Jaenicke, E.
登録日2018-03-13
公開日2019-03-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
6FZ3
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BU of 6fz3 by Molmil
Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound
分子名称: 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ...
著者Kersten, F.C, Brenk, R.
登録日2018-03-13
公開日2019-03-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
6GNV
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Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand
分子名称: GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ...
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNH
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BU of 6gnh by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand
分子名称: Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-30
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNS
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BU of 6gns by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand
分子名称: Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNU
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BU of 6gnu by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand
分子名称: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA
著者Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2018-05-31
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
4B2X
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BU of 4b2x by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione, CHLORIDE ION, ...
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2012-07-18
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
4ASY
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BU of 4asy by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ...
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2012-05-03
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
4B3U
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BU of 4b3u by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-dione, CHLORIDE ION, ...
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2012-07-26
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
4B4B
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BU of 4b4b by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2012-07-30
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
4B8U
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BU of 4b8u by Molmil
Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa in complex with N- isobutyl-2-(5-(2-thienyl)-1,2-oxazol-3-yl-)methoxy)acetamide
分子名称: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE, N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide, SULFATE ION
著者Moynie, L, McMahon, S.A, Duthie, F.G, Brenk, R, Naismith, J.H.
登録日2012-08-30
公開日2012-09-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
J.Mol.Biol., 425, 2013
4B42
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BU of 4b42 by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ...
著者Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H.
登録日2012-07-27
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.505 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
2QII
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BU of 2qii by Molmil
Crystal Structure Of tRNA-Guanine Transglycosylase (TGT) From Zymomonas mobilis Complexed With Archaeosine Precursor, Preq0
分子名称: 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Brenk, R, Heine, A, Reuter, K, Klebe, G.
登録日2007-07-04
公開日2007-07-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Glutamate versus glutamine exchange swaps substrate selectivity in tRNA-guanine transglycosylase: insight into the regulation of substrate selectivity by kinetic and crystallographic studies.
J.Mol.Biol., 374, 2007
2BBF
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BU of 2bbf by Molmil
Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase
著者Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
登録日2005-10-17
公開日2007-04-24
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
4NEM
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BU of 4nem by Molmil
Small molecular fragment bound to crystal contact interface of Interleukin-2
分子名称: 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid, Interleukin-2
著者Jehle, S, Brenke, R, Vajda, S, Allen, K.N, Kozakov, D.
登録日2013-10-29
公開日2014-11-19
実験手法X-RAY DIFFRACTION (1.934 Å)
主引用文献Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2
To be Published

224004

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