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4NVJ
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BU of 4nvj by Molmil
Predicting protein conformational response in prospective ligand discovery.
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Fischer, M, Fraser, J.S.
登録日2013-12-05
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.813 Å)
主引用文献Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
6H75
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BU of 6h75 by Molmil
SiaP A11N in complex with Neu5Ac (RT)
分子名称: N-acetyl-beta-neuraminic acid, Sialic acid-binding periplasmic protein SiaP
著者Fischer, M, Darby, J.F, Brannigan, J.A, Turkenburg, J, Hubbard, R.E.
登録日2018-07-30
公開日2019-08-14
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Water Networks Can Determine the Affinity of Ligand Binding to Proteins.
J.Am.Chem.Soc., 141, 2019
6H76
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BU of 6h76 by Molmil
SiaP in complex with Neu5Ac (RT)
分子名称: CESIUM ION, CHLORIDE ION, N-acetyl-beta-neuraminic acid, ...
著者Fischer, M, Darby, J.F, Brannigan, J.A, Turkenburg, J, Hubbard, R.E.
登録日2018-07-30
公開日2019-08-14
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Water Networks Can Determine the Affinity of Ligand Binding to Proteins.
J.Am.Chem.Soc., 141, 2019
5U5V
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BU of 5u5v by Molmil
CcP gateless cavity
分子名称: 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.222 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U61
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BU of 5u61 by Molmil
CcP gateless cavity
分子名称: 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.222 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5Z
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BU of 5u5z by Molmil
CcP gateless cavity
分子名称: 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5U
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BU of 5u5u by Molmil
CcP gateless cavity
分子名称: ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5Y
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BU of 5u5y by Molmil
CcP gateless cavity
分子名称: 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U60
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BU of 5u60 by Molmil
CcP gateless cavity
分子名称: (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5W
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BU of 5u5w by Molmil
CcP gateless cavity
分子名称: 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5X
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BU of 5u5x by Molmil
CcP gateless cavity
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE
著者Fischer, M, Shoichet, B.K.
登録日2016-12-07
公開日2017-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7L3J
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BU of 7l3j by Molmil
T4 Lysozyme L99A - benzylacetate - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3D
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BU of 7l3d by Molmil
T4 Lysozyme L99A - 3-iodotoluene - RT
分子名称: 1-iodo-3-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L38
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BU of 7l38 by Molmil
T4 Lysozyme L99A - Apo - cryo
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3E
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BU of 7l3e by Molmil
T4 Lysozyme L99A - 3-iodotoluene - cryo
分子名称: 1-iodo-3-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3I
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BU of 7l3i by Molmil
T4 Lysozyme L99A - propylbenzene - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Endolysin, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3H
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BU of 7l3h by Molmil
T4 Lysozyme L99A - ethylbenzene - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L39
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BU of 7l39 by Molmil
T4 Lysozyme L99A - toluene - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3K
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BU of 7l3k by Molmil
T4 Lysozyme L99A - benzylacetate - cryo
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3F
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BU of 7l3f by Molmil
T4 Lysozyme L99A - 4-iodotoluene - RT
分子名称: 1-iodo-4-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L37
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BU of 7l37 by Molmil
T4 Lysozyme L99A - Apo - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.439 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3C
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BU of 7l3c by Molmil
T4 Lysozyme L99A - o-xylene - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3B
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BU of 7l3b by Molmil
T4 Lysozyme L99A - iodobenzene - RT
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3A
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BU of 7l3a by Molmil
T4 Lysozyme L99A - toluene - cryo
分子名称: Endolysin, TOLUENE
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3G
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BU of 7l3g by Molmil
T4 Lysozyme L99A - 4-iodotoluene - cryo
分子名称: 1-iodo-4-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
著者Fischer, M, Bradford, S.Y.C.
登録日2020-12-17
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021

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