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6QKS
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BU of 6qks by Molmil
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Tyr219Phe - Apo
分子名称: CHLORIDE ION, Fluoroacetate dehalogenase
著者Mehrabi, P, Kim, T.H, Prosser, R.S, Pai, E.F.
登録日2019-01-30
公開日2019-06-26
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Substrate-Based Allosteric Regulation of a Homodimeric Enzyme.
J.Am.Chem.Soc., 141, 2019
6QKT
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BU of 6qkt by Molmil
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Tyr219Phe - Fluoroacetate soaked 24hr - Glycolate bound
分子名称: Fluoroacetate dehalogenase, GLYCOLIC ACID
著者Mehrabi, P, Kim, T.H, Prosser, R.S, Pai, E.F.
登録日2019-01-30
公開日2019-06-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.512 Å)
主引用文献Substrate-Based Allosteric Regulation of a Homodimeric Enzyme.
J.Am.Chem.Soc., 141, 2019
4U6A
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BU of 4u6a by Molmil
X-ray crystal structure of human TNKS in complex with a small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one, GLYCEROL, ...
著者Oliver, A.W.
登録日2014-07-28
公開日2015-07-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Design and discovery of 3-aryl-5-substituted-isoquinolin-1- ones as potent and selective tankyrase inhibitors
To be published
4UUH
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BU of 4uuh by Molmil
X-ray crystal structure of human TNKS in complex with a small molecule inhibitor
分子名称: 1,2-ETHANEDIOL, 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ...
著者Oliver, A.W, Rajasekaran, M.B, Pearl, L.H.
登録日2014-07-28
公開日2015-07-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones as Potent and Selective Tankyrase Inhibitors
Medchemcommm, 6, 2015
6C1M
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BU of 6c1m by Molmil
NavAb NormoPP mutant
分子名称: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-METHYLGUANIDINE, CHAPSO, ...
著者Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
登録日2018-01-04
公開日2018-05-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.518 Å)
主引用文献Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
6C1P
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BU of 6c1p by Molmil
HypoPP mutant
分子名称: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHAPSO, Ion transport protein, ...
著者Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
登録日2018-01-05
公開日2018-05-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
6C1K
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BU of 6c1k by Molmil
HypoPP mutant with ligand1
分子名称: 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GUANIDINE, Ion transport protein, ...
著者Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
登録日2018-01-04
公開日2018-05-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
6C1E
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BU of 6c1e by Molmil
NavAb NormoPP mutant
分子名称: (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ...
著者Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M.
登録日2018-01-04
公開日2018-05-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
4WLA
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BU of 4wla by Molmil
Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates of PYP
分子名称: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
著者Tenboer, J, Schmidt, M.
登録日2014-10-06
公開日2014-12-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Time-resolved serial crystallography captures high-resolution intermediates of photoactive yellow protein.
Science, 346, 2014
4WL9
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BU of 4wl9 by Molmil
Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates of PYP
分子名称: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
著者Tenboer, J, Schmidt, M.
登録日2014-10-06
公開日2014-12-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Time-resolved serial crystallography captures high-resolution intermediates of photoactive yellow protein.
Science, 346, 2014
4RDR
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BU of 4rdr by Molmil
Structure of the bacterial Zn-transporter ZnuD from Neisseria meningitidis (locked conformation bound to zinc and cadmium ions)
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-ETHANEDIOL, CADMIUM ION, ...
著者Calmettes, C, Moraes, T.F.
登録日2014-09-19
公開日2015-08-19
最終更新日2015-09-16
実験手法X-RAY DIFFRACTION (2.472 Å)
主引用文献The molecular mechanism of Zinc acquisition by the neisserial outer-membrane transporter ZnuD.
Nat Commun, 6, 2015
6WEB
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BU of 6web by Molmil
Multi-Hit SFX using MHz XFEL sources
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
著者Holmes, S, Darmanin, C, Abbey, B.
登録日2020-04-01
公開日2021-10-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
6WEC
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BU of 6wec by Molmil
Multi-Hit SFX using MHz XFEL sources
分子名称: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
著者Holmes, S, Darmanin, C, Abbey, B.
登録日2020-04-01
公開日2021-10-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
6ON7
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BU of 6on7 by Molmil
Crystal Structure of Apo Domain-Swapped Dimer Q108K:T51D:A28C:L36C Mutant of Human Cellular Retinol Binding Protein II
分子名称: Retinol-binding protein 2
著者Ghanbarpour, A, Geiger, J.
登録日2019-04-20
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.981 Å)
主引用文献Engineering the hCRBPII Domain-Swapped Dimer into a New Class of Protein Switches.
J.Am.Chem.Soc., 141, 2019
6ON5
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BU of 6on5 by Molmil
Crystal Structure of the Zn-bound Domain-Swapped Dimer Q108K:T51D:A28C:L36C:F57H Mutant of Human Cellular Retinol Binding Protein II
分子名称: Retinol-binding protein 2, ZINC ION
著者Ghanbarpour, A, Geiger, J.
登録日2019-04-20
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.638 Å)
主引用文献Engineering the hCRBPII Domain-Swapped Dimer into a New Class of Protein Switches.
J.Am.Chem.Soc., 141, 2019
6ON8
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BU of 6on8 by Molmil
Crystal Structure of the Reduced Form of Apo Domain-Swapped Dimer Q108K:T51D:A28C:L36C:F57H Mutant of Human Cellular Retinol Binding Protein II
分子名称: Retinol-binding protein 2
著者Ghanbarpour, A, Geiger, J.
登録日2019-04-20
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.395 Å)
主引用文献Engineering the hCRBPII Domain-Swapped Dimer into a New Class of Protein Switches.
J.Am.Chem.Soc., 141, 2019
4WKE
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BU of 4wke by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10)
分子名称: 1,2-ETHANEDIOL, 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ...
著者Durbin, J.D.
登録日2014-10-02
公開日2014-12-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
4WKI
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BU of 4wki by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMIDAZOLIDIN-4-YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (compound 11)
分子名称: 1,2-ETHANEDIOL, 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, ...
著者Durbin, J.D.
登録日2014-10-02
公開日2014-12-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
4WK7
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BU of 4wk7 by Molmil
Crystal structure of human ADAMTS-4 in complex with inhibitor (compound 1, 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl} acetamide)
分子名称: 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide, A disintegrin and metalloproteinase with thrombospondin motifs 4, CALCIUM ION, ...
著者Durbin, J.D, Stout, S.L.
登録日2014-10-01
公開日2014-12-10
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
J.Med.Chem., 57, 2014
5MG0
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BU of 5mg0 by Molmil
Structure of PAS-GAF fragment of Deinococcus phytochrome by serial femtosecond crystallography
分子名称: 1,2-ETHANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome, ...
著者Burgie, E.S, Fuller, F.D, Gul, S, Miller, M.D, Young, I.D, Brewster, A.S, Clinger, J, Aller, P, Braeuer, P, Hutchison, C, Alonso-Mori, R, Kern, J, Yachandra, V.K, Yano, J, Sauter, N.K, Phillips Jr, G.N, Vierstra, R.D, Orville, A.M.
登録日2016-11-20
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers.
Nat. Methods, 14, 2017
5MG1
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BU of 5mg1 by Molmil
Structure of the photosensory module of Deinococcus phytochrome by serial femtosecond X-ray crystallography
分子名称: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome
著者Burgie, E.S, Fuller, F.D, Gul, S, Young, I.D, Brewster, A.S, Clinger, J, Andi, B, Stan, C, Allaire, M, Nelsen, S, Alonso-Mori, R, Phillips Jr, G.N, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J, Vierstra, R.D, Orville, A.M.
登録日2016-11-20
公開日2017-02-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers.
Nat. Methods, 14, 2017
5SWN
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BU of 5swn by Molmil
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/Fluoroacetate - Cocrystallized
分子名称: CHLORIDE ION, Fluoroacetate dehalogenase, fluoroacetic acid
著者Mehrabi, P, Kim, T.H, Prosser, S.R, Pai, E.F.
登録日2016-08-08
公開日2017-02-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.541 Å)
主引用文献The role of dimer asymmetry and protomer dynamics in enzyme catalysis.
Science, 355, 2017
5T4T
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BU of 5t4t by Molmil
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn - Apo No Halide
分子名称: ACETATE ION, Fluoroacetate dehalogenase
著者Mehrabi, P, Kim, T.H, Prosser, S.R, Pai, E.F.
登録日2016-08-30
公開日2017-02-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.511 Å)
主引用文献The role of dimer asymmetry and protomer dynamics in enzyme catalysis.
Science, 355, 2017
6PL9
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BU of 6pl9 by Molmil
Adduct formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidaz ol-2-ylidene)(eta5-pentamethylcyclopentadienyl)rhodium(III) with HEWL
分子名称: 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole, Lysozyme, SODIUM ION, ...
著者Sullivan, M.P, Hartinger, C.G, Goldstone, D.C.
登録日2019-06-30
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Probing the Paradigm of Promiscuity for N-Heterocyclic Carbene Complexes and their Protein Adduct Formation.
Angew.Chem.Int.Ed.Engl., 2021
4US0
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BU of 4us0 by Molmil
The crystal structure of H-Ras and SOS in complex with ligands
分子名称: 1-ETHYL-PYRROLIDINE-2,5-DIONE, GTPase HRas, Son of sevenless homolog 1
著者Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G.
登録日2014-07-02
公開日2015-03-04
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015

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