8A2P
 
 | | Room-temperature structure of the stabilised A2A-LUAA47070 complex determined by synchrotron serial crystallography | | Descriptor: | 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Moraes, I, Kwan, T.O.C, Axford, D. | | Deposit date: | 2022-06-06 | | Release date: | 2023-08-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | A versatile approach to high-density microcrystals in lipidic cubic phase for room-temperature serial crystallography.
J.Appl.Crystallogr., 56, 2023
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8A2O
 | | Room-temperature structure of the stabilised A2A-Theophylline complex determined by synchrotron serial crystallography | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Moraes, I, Kwan, T.O.C, Axford, D. | | Deposit date: | 2022-06-06 | | Release date: | 2023-08-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | A versatile approach to high-density microcrystals in lipidic cubic phase for room-temperature serial crystallography.
J.Appl.Crystallogr., 56, 2023
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8K6Y
 | | Serial femtosecond crystallography structure of photo dissociated CO from ba3- type cytochrome c oxidase determined by extrapolation method | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CARBON MONOXIDE, COPPER (II) ION, ... | | Authors: | Safari, C, Ghosh, S, Andersson, R, Johannesson, J, Donoso, A.V, Zoric, D, Sandelin, E, Iwata, S, Neutze, R, Branden, G. | | Deposit date: | 2023-07-25 | | Release date: | 2023-11-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Time-resolved serial crystallography to track the dynamics of carbon monoxide in the active site of cytochrome c oxidase.
Sci Adv, 9, 2023
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5WJJ
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | | Descriptor: | Mitogen-activated protein kinase 14, N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide | | Authors: | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | | Deposit date: | 2017-07-23 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
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7VGV
 | | Anion free form of light-driven chloride ion-pumping rhodopsin, NM-R3, structure determined by serial femtosecond crystallography at SACLA | | Descriptor: | CHLORIDE ION, Chloride pumping rhodopsin, HEXADECANE, ... | | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | | Deposit date: | 2021-09-18 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7VGU
 | | Time-resolved serial femtosecond crystallography structure of light-driven chloride ion-pumping rhodopsin, NM-R3 : structure obtained 1 msec after photoexcitation with bromide ion | | Descriptor: | BROMIDE ION, Chloride pumping rhodopsin, DECANE, ... | | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | | Deposit date: | 2021-09-18 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7VGT
 | | Time-resolved serial femtosecond crystallography structure of light-driven chloride ion-pumping rhodopsin, NM-R3: resting state structure with bromide ion | | Descriptor: | BROMIDE ION, Chloride pumping rhodopsin, DECANE, ... | | Authors: | Hosaka, T, Nango, E, Nakane, T, Luo, F, Kimura-Someya, T, Shirouzu, M. | | Deposit date: | 2021-09-18 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational alterations in unidirectional ion transport of a light-driven chloride pump revealed using X-ray free electron lasers.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5OCG
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | Deposit date: | 2017-06-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5OCO
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | Deposit date: | 2017-07-03 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5OCT
 | | Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H. | | Deposit date: | 2017-07-03 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5URJ
 | | Crystal structure of human BRR2 in complex with T-3905516 | | Descriptor: | 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Klein, M.G, Tjhen, R, Qin, L. | | Deposit date: | 2017-02-10 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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5URK
 | | Crystal structure of human BRR2 in complex with T-3935799 | | Descriptor: | 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Qin, L, Tjhen, R, Klein, M.G. | | Deposit date: | 2017-02-10 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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5URM
 | | Crystal structure of human BRR2 in complex with T-1206548 | | Descriptor: | 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid, U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Klein, M.G, Tjhen, R, Qin, L. | | Deposit date: | 2017-02-11 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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3GB2
 | | GSK3beta inhibitor complex | | Descriptor: | 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole, Glycogen synthase kinase-3 beta | | Authors: | Mol, C.D. | | Deposit date: | 2009-02-18 | | Release date: | 2010-03-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-{3-[4-(Alkylsulfinyl)phenyl]-1-benzofuran-5-yl}-5-methyl-1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta with good brain permeability.
J.Med.Chem., 52, 2009
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7F8K
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3RCD
 | | HER2 Kinase Domain Complexed with TAK-285 | | Descriptor: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | | Deposit date: | 2011-03-30 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold.
J.Med.Chem., 54, 2011
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6FA3
 | | Antibody derived (Abd-6) small molecule binding to KRAS. | | Descriptor: | DIMETHYL SULFOXIDE, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6FA2
 | | Antibody derived (Abd-5) small molecule binding to KRAS. | | Descriptor: | 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6FA4
 | | Antibody derived (Abd-7) small molecule binding to KRAS. | | Descriptor: | 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6FA1
 | | Antibody derived (Abd-4) small molecule binding to KRAS. | | Descriptor: | 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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5ZF0
 | | X-ray Structure of the Electron Transfer Complex between Ferredoxin and Photosystem I | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Kubota-Kawai, H, Mutoh, R, Shinmura, K, Setif, P, Nowaczyk, M, Roegner, M, Ikegami, T, Tanaka, T, Kurisu, G. | | Deposit date: | 2018-03-01 | | Release date: | 2018-04-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | X-ray structure of an asymmetrical trimeric ferredoxin-photosystem I complex
Nat Plants, 4, 2018
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3F7Z
 | | X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor | | Descriptor: | 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole, Glycogen synthase kinase-3 beta | | Authors: | Mol, C.D, Dougan, D.R. | | Deposit date: | 2008-11-10 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Bioorg.Med.Chem., 17, 2009
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3F88
 | | glycogen synthase Kinase 3beta inhibitor complex | | Descriptor: | 3-methylbenzonitrile, 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione, Glycogen synthase kinase-3 beta | | Authors: | Mol, C.D, Dougan, D.R. | | Deposit date: | 2008-11-11 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Bioorg.Med.Chem., 17, 2009
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5XFC
 | | Serial femtosecond X-ray structure of a stem domain of human O-mannose beta-1,2-N-acetylglucosaminyltransferase solved by Se-SAD using XFEL (refined against 13,000 patterns) | | Descriptor: | 4-nitrophenyl beta-D-mannopyranoside, Protein O-linked-mannose beta-1,2-N-acetylglucosaminyltransferase 1 | | Authors: | Kuwabara, N, Fumiaki, Y, Kato, R, Manya, H. | | Deposit date: | 2017-04-10 | | Release date: | 2017-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Experimental phase determination with selenomethionine or mercury-derivatization in serial femtosecond crystallography
IUCrJ, 4, 2017
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5XFE
 | | Luciferin-regenerating enzyme solved by SAD using XFEL (refined against 11,000 patterns) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Luciferin regenerating enzyme, MAGNESIUM ION, ... | | Authors: | Yamashita, K, Pan, D, Okuda, T, Murai, T, Kodan, A, Yamaguchi, T, Gomi, K, Kajiyama, N, Kato, H, Ago, H, Yamamoto, M, Nakatsu, T. | | Deposit date: | 2017-04-10 | | Release date: | 2017-08-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Experimental phase determination with selenomethionine or mercury-derivatization in serial femtosecond crystallography
IUCrJ, 4, 2017
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