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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
5AG4
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BU of 5ag4 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
6GNV
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BU of 6gnv by Molmil
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
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
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
6GNT
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BU of 6gnt 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-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ...
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 (1.6 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
5AG7
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BU of 5ag7 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND
分子名称: GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
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
5AGE
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BU of 5age by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND
分子名称: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG5
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BU of 5ag5 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG6
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BU of 5ag6 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
分子名称: (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
登録日2015-01-29
公開日2015-10-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
3ZLL
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BU of 3zll by Molmil
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-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2013-02-01
公開日2013-02-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
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
4CSJ
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BU of 4csj by Molmil
The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation
分子名称: 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ...
著者Edman, K, Ahlgren, R, Bengtsson, M, Bladh, H, Backstrom, S, Dahmen, J, Henriksson, K, Hillertz, P, Hulikal, V, Jerre, A, Kinchin, L, Kase, C, Lepisto, M, Mile, I, Nilsson, S, Smailagic, A, Taylor, J, Tjornebo, A, Wissler, L, Hansson, T.
登録日2014-03-07
公開日2014-05-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation.
Bioorg.Med.Chem.Lett., 24, 2014
4DDA
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BU of 4dda by Molmil
EVAL processed HEWL, NAG
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Lysozyme C
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
4DD1
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BU of 4dd1 by Molmil
EVAL processed HEWL, cisplatin aqueous paratone
分子名称: 2-methylprop-1-ene, Lysozyme C
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
4DD2
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BU of 4dd2 by Molmil
EVAL processed HEWL, carboplatin aqueous glycerol
分子名称: GLYCEROL, Lysozyme C
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
4DDC
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BU of 4ddc by Molmil
EVAL processed HEWL, cisplatin DMSO NAG silicone oil
分子名称: Cisplatin, DIMETHYL SULFOXIDE, Lysozyme C
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
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
4DD7
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BU of 4dd7 by Molmil
EVAL processed HEWL, carboplatin DMSO glycerol
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Lysozyme C, ...
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
4DD9
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BU of 4dd9 by Molmil
EVAL processed HEWL, carboplatin DMSO paratone
分子名称: DIMETHYL SULFOXIDE, Lysozyme C, carboplatin
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012
4DDB
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BU of 4ddb by Molmil
EVAL processed HEWL, cisplatin DMSO paratone pH 6.5
分子名称: Cisplatin, DIMETHYL SULFOXIDE, Lysozyme C
著者Tanley, S.W, Schreurs, A.M, Kroon-Batenburg, L.M, Meredith, J, Prendergast, R, Walsh, D, Bryant, P, Levy, C, Helliwell, J.R.
登録日2012-01-18
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural studies of the effect that dimethyl sulfoxide (DMSO) has on cisplatin and carboplatin binding to histidine in a protein.
Acta Crystallogr.,Sect.D, 68, 2012

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