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6AJV
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BU of 6ajv by Molmil
Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3)
分子名称: 2',4,4'-TRIHYDROXYCHALCONE, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
著者Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M.
登録日2018-08-28
公開日2019-06-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
4Q49
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BU of 4q49 by Molmil
Room temperature neutron crystal structure of apo human carbonic anhydrase at pH 7.5
分子名称: Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z, McKenna, R.
登録日2014-04-14
公開日2015-02-25
最終更新日2023-09-20
実験手法NEUTRON DIFFRACTION (1.8 Å)
主引用文献Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer.
Proc.Natl.Acad.Sci.USA, 112, 2015
5CCD
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BU of 5ccd by Molmil
Joint X-ray/neutron structure of MTAN D198N complex with SAH
分子名称: Aminodeoxyfutalosine nucleosidase, S-ADENOSYL-L-HOMOCYSTEINE
著者Banco, M.T, Kovalevsky, A.Y, Ronning, D.R.
登録日2015-07-01
公開日2016-11-23
最終更新日2024-03-06
実験手法NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION
主引用文献Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5CCE
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BU of 5cce by Molmil
Joint X-ray/neutron structure of wild type MTAN complexed with SRH and adenine
分子名称: 5'-Methylthioadenosine Nucleosidase, ADENINE, S-ribosylhomocysteine, ...
著者Banco, M.T, Kovalevsky, A.Y, Ronning, D.R.
登録日2015-07-02
公開日2016-11-16
最終更新日2023-09-27
実験手法NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION
主引用文献Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
4CVI
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BU of 4cvi by Molmil
Neutron Structure of Ferric Cytochrome c Peroxidase - Deuterium exchanged at room temperature
分子名称: CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE
著者Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E.
登録日2014-03-27
公開日2014-07-16
最終更新日2024-05-08
実験手法NEUTRON DIFFRACTION (2.1 Å), X-RAY DIFFRACTION
主引用文献Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase
Science, 345, 2014
4CVJ
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BU of 4cvj by Molmil
Neutron Structure of Compound I intermediate of Cytochrome c Peroxidase - Deuterium exchanged 100 K
分子名称: CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, PROTOPORPHYRIN IX CONTAINING FE
著者Casadei, C.M, Gumiero, A, Blakeley, M.P, Ostermann, A, Raven, E.L, Moody, P.C.E.
登録日2014-03-27
公開日2014-07-16
最終更新日2024-05-08
実験手法NEUTRON DIFFRACTION (2.182 Å), X-RAY DIFFRACTION
主引用文献Neutron Cryo-Crystallography Captures the Protonation State of Ferryl Heme in a Peroxidase
Science, 345, 2014
5JPR
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BU of 5jpr by Molmil
Neutron Structure of Compound II of Ascorbate Peroxidase
分子名称: Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kwon, H, Blakeley, M.P, Raven, E.L, Moody, P.C.E.
登録日2016-05-04
公開日2016-12-21
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.806 Å), X-RAY DIFFRACTION
主引用文献Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme.
Nat Commun, 7, 2016
5JPC
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BU of 5jpc by Molmil
Joint X-ray/neutron structure of MTAN complex with Formycin A
分子名称: (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase
著者Banco, M.T, Kovalevsky, A.Y, Ronning, D.R.
登録日2016-05-03
公開日2016-11-16
最終更新日2024-03-06
実験手法NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION
主引用文献Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5KB3
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BU of 5kb3 by Molmil
1.4 A resolution structure of Helicobacter Pylori MTAN in complexed with p-ClPh-DADMe-ImmA
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, MAGNESIUM ION
著者Banco, M.T, Ronning, D.R.
登録日2016-06-02
公開日2016-11-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.399 Å)
主引用文献Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5JQR
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BU of 5jqr by Molmil
The Structure of Ascorbate Peroxidase Compound II formed by reaction with m-CPBA
分子名称: Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kwon, H, Raven, E.L, Moody, P.C.E.
登録日2016-05-05
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme.
Nat Commun, 7, 2016
5K1Z
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BU of 5k1z by Molmil
Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA
分子名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase
著者Banco, M.T, Kovalevsky, A.Y, Ronning, D.R.
登録日2016-05-18
公開日2016-11-16
最終更新日2024-03-06
実験手法NEUTRON DIFFRACTION (2.6 Å), X-RAY DIFFRACTION
主引用文献Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
6AJX
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BU of 6ajx by Molmil
Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO
分子名称: 2',4,4'-TRIHYDROXYCHALCONE, Bromodomain-containing protein 4, SODIUM ION
著者Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M.
登録日2018-08-28
公開日2019-06-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.887 Å)
主引用文献Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
6AJY
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BU of 6ajy by Molmil
Crystal structure of BRD4 in complex with 2',4'-dihydroxy-2-methoxychalcone
分子名称: 2',4'-dihydroxy-2-methoxychalcone, Bromodomain-containing protein 4, SODIUM ION
著者Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M.
登録日2018-08-28
公開日2019-06-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
6AJW
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BU of 6ajw by Molmil
Crystal structure of BRD4 in complex with DMSO (Cocktail No. 4)
分子名称: Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, SODIUM ION
著者Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M.
登録日2018-08-28
公開日2019-06-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.401 Å)
主引用文献Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
5MNH
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BU of 5mnh by Molmil
Cationic trypsin in complex with benzamidine (deuterated sample at 295 K)
分子名称: BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.93 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNO
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BU of 5mno by Molmil
Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K)
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNF
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BU of 5mnf by Molmil
Cationic trypsin in its apo form (deuterated sample at 295 K)
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNG
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BU of 5mng by Molmil
Cationic trypsin in complex with benzamidine (deuterated sample at 100 K)
分子名称: BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.86 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNE
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BU of 5mne by Molmil
Cationic trypsin in its apo form (deuterated sample at 100 K)
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.008 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNN
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BU of 5mnn by Molmil
Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K)
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.859 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNQ
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BU of 5mnq by Molmil
Cationic trypsin in complex with a derivative of N-amidinopiperidine
分子名称: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Ngo, K, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.337 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5ZO0
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BU of 5zo0 by Molmil
Neutron structure of xylanase at pD5.4
分子名称: Endo-1,4-beta-xylanase 2
著者Wan, Q, Li, Z.H.
登録日2018-04-12
公開日2019-05-15
最終更新日2023-11-22
実験手法NEUTRON DIFFRACTION (1.648 Å)
主引用文献Neutron structure of xylanase at pD5.4
To be published
5ZKZ
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BU of 5zkz by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase II(Y77F) Complexed with Xylotriose
分子名称: Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION, ...
著者Zhang, X, Wan, Q.
登録日2018-03-26
公開日2019-04-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published
5ZIW
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BU of 5ziw by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase(Y77F)
分子名称: Endo-1,4-beta-xylanase 2, IODIDE ION
著者Zhang, X, Wan, Q.
登録日2018-03-17
公開日2019-03-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published
5ZII
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BU of 5zii by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase II (Y88F)Complexed with Xylotriose
分子名称: Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
著者Zhang, X, Wan, Q.
登録日2018-03-15
公開日2019-03-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published

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