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PDB: 182 件
4W54
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T4 Lysozyme L99A with Ethylbenzene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, PHENYLETHANE
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7901 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W57
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T4 Lysozyme L99A with n-Butylbenzene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, N-BUTYLBENZENE
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6801 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W51
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T4 Lysozyme L99A with No Ligand Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W53
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T4 Lysozyme L99A with Toluene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, TOLUENE
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W56
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T4 Lysozyme L99A with sec-Butylbenzene Bound
分子名称: (2R)-butan-2-ylbenzene, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
4W59
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T4 Lysozyme L99A with n-Hexylbenzene Bound
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, hexylbenzene
著者Merski, M, Shoichet, B.K, Eidam, O, Fischer, M.
登録日2014-08-16
公開日2015-04-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
1PVW
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BU of 1pvw by Molmil
3,4-dihydroxy-2-butanone 4-phosphate synthase from M. jannaschii
分子名称: 3,4-dihydroxy-2-butanone 4-phosphate synthase, CALCIUM ION, PHOSPHATE ION, ...
著者Steinbacher, S, Schiffmann, S, Richter, G, Huber, R, Bacher, A, Fischer, M.
登録日2003-06-29
公開日2003-11-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structure of 3,4-Dihydroxy-2-butanone 4-Phosphate Synthase from Methanococcus jannaschii in Complex with Divalent Metal Ions and the Substrate Ribulose 5-Phosphate: IMPLICATIONS FOR THE CATALYTIC MECHANISM
J.Biol.Chem., 278, 2003
6WTQ
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Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide, ...
著者Yu, S, Nithianantham, S, Fischer, M.
登録日2020-05-03
公開日2021-05-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.79968476 Å)
主引用文献Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
6WTP
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Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3
分子名称: GLYCEROL, Tyrosine-protein kinase JAK2, tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate
著者Yu, S, Nithianantham, S, Fischer, M.
登録日2020-05-03
公開日2021-05-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
6WTN
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BU of 6wtn by Molmil
Human JAK2 JH1 domain in complex with Ruxolitinib
分子名称: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2
著者Yu, S, Nithianantham, S, Fischer, M.
登録日2020-05-03
公開日2021-05-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
6WTO
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BU of 6wto by Molmil
Human JAK2 JH1 domain in complex with Baricitinib
分子名称: 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2
著者Yu, S, Nithianantham, S, Fischer, M.
登録日2020-05-03
公開日2021-05-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
2JFB
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BU of 2jfb by Molmil
3D Structure of Lumazine Synthase from Candida albicans
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION
著者Morgunova, E, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
登録日2007-01-30
公開日2007-05-01
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Lumazine Synthase from Candida Albicans as an Anti- Fungal Target Enzyme: Structural and Biochemical Basis for Drug Design.
J.Biol.Chem., 282, 2007
7RMD
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BU of 7rmd by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1
分子名称: 1,2-ETHANEDIOL, 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide, Bromodomain-containing protein 4
著者Stachowski, T.R, Fischer, M.
登録日2021-07-27
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
7RN2
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BU of 7rn2 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2
分子名称: 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4
著者Stachowski, T.R, Fischer, M.
登録日2021-07-28
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
1SNN
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3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii
分子名称: 3,4-dihydroxy-2-butanone 4-phosphate synthase, CALCIUM ION, RIBULOSE-5-PHOSPHATE, ...
著者Steinbacher, S, Schiffmann, S, Huber, R, Bacher, A, Fischer, M.
登録日2004-03-11
公開日2004-07-20
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Metal sites in 3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii in complex with the substrate ribulose 5-phosphate.
Acta Crystallogr.,Sect.D, 60, 2004
7S98
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BU of 7s98 by Molmil
Cryogenic Human Hsp90a-NTD bound to N6M
分子名称: Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE
著者Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M.
登録日2021-09-20
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S9F
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BU of 7s9f by Molmil
Cryogenic Human Hsp90a-NTD bound to BIIB021
分子名称: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M.
登録日2021-09-20
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S95
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Room-temperature Human Hsp90a-NTD bound to adenine
分子名称: ADENINE, Heat shock protein HSP 90-alpha
著者Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M.
登録日2021-09-20
公開日2022-08-03
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S8Y
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BU of 7s8y by Molmil
Cryogenic apo Human Hsp90a-NTD
分子名称: Heat shock protein HSP 90-alpha
著者Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M.
登録日2021-09-20
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S9G
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BU of 7s9g by Molmil
Room-temperature Human Hsp90a-NTD bound to BIIB021
分子名称: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Stachowski, T.R, Vanarotti, M, Fischer, M.
登録日2021-09-21
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S9I
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Room-temperature Human Hsp90a-NTD bound to EC144
分子名称: 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha
著者Stachowski, T.R, Vanarotti, M, Fischer, M.
登録日2021-09-21
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S99
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BU of 7s99 by Molmil
Room-temperature Human Hsp90a-NTD bound to N6M
分子名称: Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE
著者Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M.
登録日2021-09-20
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
7S9H
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BU of 7s9h by Molmil
Cryogenic Human Hsp90a-NTD bound to EC144
分子名称: 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha, MAGNESIUM ION
著者Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M.
登録日2021-09-21
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
2OBX
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BU of 2obx by Molmil
Lumazine synthase RibH2 from Mesorhizobium loti (Gene mll7281, Swiss-Prot entry Q986N2) complexed with inhibitor 5-Nitro-6-(D-Ribitylamino)-2,4(1H,3H) Pyrimidinedione
分子名称: 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE, 6,7-dimethyl-8-ribityllumazine synthase 1, PHOSPHATE ION
著者Klinke, S, Zylberman, V, Bonomi, H.R, Haase, I, Guimaraes, B.G, Braden, B.C, Bacher, A, Fischer, M, Goldbaum, F.A.
登録日2006-12-20
公開日2007-08-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Structural and kinetic properties of lumazine synthase isoenzymes in the order rhizobiales
J.Mol.Biol., 373, 2007
2I0F
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BU of 2i0f by Molmil
Lumazine synthase RibH1 from Brucella abortus (Gene BruAb1_0785, Swiss-Prot entry Q57DY1)
分子名称: 6,7-dimethyl-8-ribityllumazine synthase 1, CALCIUM ION
著者Klinke, S, Zylberman, V, Bonomi, H.R, Haase, I, Guimaraes, B.G, Braden, B.C, Bacher, A, Fischer, M, Goldbaum, F.A.
登録日2006-08-10
公開日2007-08-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Structural and Kinetic Properties of Lumazine Synthase Isoenzymes in the Order Rhizobiales
J.Mol.Biol., 373, 2007

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件を2024-05-15に公開中

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