8XN6
 
 | | The Crystal Structure of GSK3b from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Glycogen synthase kinase-3 beta, ... | | Authors: | Wang, F, Cheng, W, Yuan, Z, Qi, J, Wu, B. | | Deposit date: | 2023-12-29 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Crystal Structure of GSK3b from Biortus.
To Be Published
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4M1T
 | | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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8X6R
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
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4M1S
 | | Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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8XEY
 | | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ribosomal protein S6 kinase alpha-3 | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Zhang, B. | | Deposit date: | 2023-12-13 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus
To Be Published
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8YTS
 | | The structure of the cytochrome c546/556 from Thioalkalivibrio paradoxus with unusual UV-Vis spectral features at atomic resolution | | Descriptor: | Cytochrome C, HEME C | | Authors: | Varfolomeeva, L.A, Solovieva, A.Y, Dergousova, N.I, Boyko, K.M, Tikhonova, T.V, Popov, V.O. | | Deposit date: | 2024-03-26 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | The structure of the cytochrome c546/556 from Thioalkalivibrio paradoxus with unusual UV-Vis spectral features at atomic resolution
To Be Published
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7KVO
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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8YGY
 | | Structure of the KLK1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, Kallikrein-1, SULFATE ION, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Xu, Y. | | Deposit date: | 2024-02-27 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Structure of the KLK1 from Biortus.
To Be Published
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8WZT
 | | SFX structure of an Mn-carbonyl complex immobilized in hen egg white lysozyme microcrystals, 1 microsecond after photoexcitation at RT. | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Maity, B, Shoji, M, Luo, F, Nakane, T, Abe, S, Owada, S, Kang, J, Tono, K, Tanaka, R, Thuc, T.T, Kojima, M, Hishikawa, Y, Tanaka, J, Tian, J, Noya, H, Nakasuji, Y, Asanuma, A, Yao, X, Iwata, S, Shigeta, Y, Nango, E, Ueno, T. | | Deposit date: | 2023-11-02 | | Release date: | 2024-07-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography.
Nat Commun, 15, 2024
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8XPZ
 | | The Crystal Structure of TTBK1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, Tau-tubulin kinase 1 | | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Ni, C. | | Deposit date: | 2024-01-04 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Crystal Structure of TTBK1 from Biortus.
To Be Published
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6DA3
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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8WZF
 | | Dark state SFX structure of hen egg white lysozyme microcrystals immobilized with a Mn carbonyl complex at RT. | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Maity, B, Shoji, M, Luo, F, Nakane, T, Abe, S, Owada, S, Kang, J, Tono, K, Tanaka, R, Thuc, T.T, Kojima, M, Hishikawa, Y, Tanaka, J, Tian, J, Noya, H, Nakasuji, Y, Asanuma, A, Yao, X, Iwata, S, Shigeta, Y, Nango, E, Ueno, T. | | Deposit date: | 2023-11-01 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography.
Nat Commun, 15, 2024
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7C1J
 | | Crystal structure of the receiver domain of sensor histidine kinase PA1611 (PA1611REC) from Pseudomonas aeruginosa PAO1 with magnesium ion coordinated in the active site cleft | | Descriptor: | Histidine kinase, MAGNESIUM ION | | Authors: | Chen, S.K, Guan, H.H, Wu, P.H, Lin, L.T, Wu, M.C, Chang, H.Y, Chen, N.C, Lin, C.C, Chuankhayan, P, Huang, Y.C, Lin, P.J, Chen, C.J. | | Deposit date: | 2020-05-04 | | Release date: | 2020-11-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural insights into the histidine-containing phospho-transfer protein and receiver domain of sensor histidine kinase suggest a complex model in the two-component regulatory system in Pseudomonas aeruginosa
Iucrj, 7, 2020
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6DBP
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4M6S
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4M7I
 | | Crystal Structure of GSK6157 Bound to PERK (R587-R1092, delete A660-T867) at 2.34A Resolution | | Descriptor: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Gampe, R.T, Axten, J.M. | | Deposit date: | 2013-08-12 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
To be Published
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6D3Y
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4M8Y
 | | GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Grantz saskova, K, Brynda, J, Rezacova, P, Kozisek, M, Konvalinka, J. | | Deposit date: | 2013-08-14 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | GS-8374, a prototype phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits protease mutants with amino acid insertions.
J.Virol., 88, 2014
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4M9E
 | | Structure of Klf4 zinc finger DNA binding domain in complex with methylated DNA | | Descriptor: | ACETATE ION, DNA (5'-D(*GP*AP*GP*GP*(5CM)P*GP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*(5CM)P*GP*CP*CP*TP*C)-3'), ... | | Authors: | Liu, Y, Olanrewaju, Y.O, Blumenthal, R.M, Zhang, X, Cheng, X. | | Deposit date: | 2013-08-14 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Structural basis for Klf4 recognition of methylated DNA.
Nucleic Acids Res., 42, 2014
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7BE0
 | | X-ray structure of Hen Egg White Lysozyme with dirhodium tetraacetate (2) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Lysozyme, ... | | Authors: | Loreto, D, Merlino, A, Ferraro, G. | | Deposit date: | 2020-12-22 | | Release date: | 2021-02-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme.
Int J Mol Sci, 22, 2021
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7BDZ
 | | X-ray structure of Hen Egg White Lysozyme with dirhodium tetraacetate (1) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Lysozyme, ... | | Authors: | Loreto, D, Merlino, A, Ferraro, G. | | Deposit date: | 2020-12-22 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme.
Int J Mol Sci, 22, 2021
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7BEC
 | | Unusual structural features in the adduct of dirhodium tetraacetate with lysozyme (5) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Lysozyme, ... | | Authors: | Loreto, D, Ferraro, G, Merlino, A. | | Deposit date: | 2020-12-23 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme.
Int J Mol Sci, 22, 2021
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4LRW
 | | Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-21 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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7BEB
 | | Unusual structural features in the adduct of dirhodium tetraacetate with lysozyme (4) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Lysozyme, ... | | Authors: | Loreto, D, Ferraro, G, Merlino, A. | | Deposit date: | 2020-12-23 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme.
Int J Mol Sci, 22, 2021
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6D6G
 | | Triclinic lysozyme (295 K) in the presence of 47% MPD | | Descriptor: | Lysozyme C, NITRATE ION | | Authors: | Juers, D.H. | | Deposit date: | 2018-04-20 | | Release date: | 2018-09-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order.
Acta Crystallogr D Struct Biol, 74, 2018
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