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 | | 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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6GOE
 | | KRAS full length G12V GPPNHP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GOG
 | | KRAS-169 Q61H GPPNHP | | Descriptor: | CITRIC ACID, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GOF
 | | KRAS full length G12D GPPNHP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GQW
 | | KRAS-169 Q61H GPPNHP + CH-1 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GQY
 | | KRAS-169 Q61H GPPNHP + CH-3 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GQT
 | | KRAS-169 Q61H GPPNHP + PPIN-2 | | Descriptor: | CITRIC ACID, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Cruz-Migoni, A, Canning, P, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GOD
 | | KRAS full length wild-type GPPNHP | | Descriptor: | GLYCEROL, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Ehebauer, M.T, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GOM
 | | KRAS-169 Q61H GPPNHP + PPIN-1 | | Descriptor: | (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one, CITRIC ACID, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Canning, P, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6GQX
 | | KRAS-169 Q61H GPPNHP + CH-2 | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-08 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8BAX
 | | X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - azotochelin complex. | | Descriptor: | Azotochelin, FE (III) ION, Siderophore ABC transporter substrate-binding protein | | Authors: | Blagova, E.V, Miller, A, Dodson, E.J, Booth, R, Duhme-Klair, A.K, Wilson, K.S. | | Deposit date: | 2022-10-12 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius.
Acta Crystallogr D Struct Biol, 79, 2023
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8BAW
 | | X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - 5-LICAM siderophore analogue complex. | | Descriptor: | FE (III) ION, N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide), Siderophore ABC transporter substrate-binding protein | | Authors: | Blagova, E.V, Miller, A, Booth, R, Dodson, E.J, Duhme-Klair, A.K, Wilson, K.S. | | Deposit date: | 2022-10-12 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.471 Å) | | Cite: | Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius.
Acta Crystallogr D Struct Biol, 79, 2023
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8BF6
 | | X-ray structure of the CeuE Homologue from Parageobacillus thermoglucosidasius - azotochelin complex | | Descriptor: | ABC transporter, Azotochelin, FE (III) ION, ... | | Authors: | Wilson, K.S, Duhme-Klair, A.-K, Blagova, E.V, Miller, A, Booth, R, Dodson, E.J. | | Deposit date: | 2022-10-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.969 Å) | | Cite: | Thermostable homologues of the periplasmic siderophore-binding protein CeuE from Geobacillus stearothermophilus and Parageobacillus thermoglucosidasius.
Acta Crystallogr D Struct Biol, 79, 2023
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6ER7
 | | CHEMOTAXIS PROTEIN CHEY FROM Pyrococcus horikoshiI | | Descriptor: | 120aa long hypothetical chemotaxis protein (CheY) | | Authors: | Paithankar, K.S, Enderle, M.E, Wirthensohn, D, Grininger, M, Oesterhelt, D. | | Deposit date: | 2017-10-17 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structure of the archaeal chemotaxis protein CheY in a domain-swapped dimeric conformation.
Acta Crystallogr.,Sect.F, 75, 2019
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6EXR
 | | CHEMOTAXIS PROTEIN CHEY FROM Pyrococcus horikoshiI | | Descriptor: | 120aa long hypothetical chemotaxis protein (CheY) | | Authors: | Paithankar, K.S, Enderle, M.E, Wirthensohn, D, Grininger, M, Oesterhelt, D. | | Deposit date: | 2017-11-09 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure of the archaeal chemotaxis protein CheY in a domain-swapped dimeric conformation.
Acta Crystallogr.,Sect.F, 75, 2019
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6PBH
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7S8R
 | | Crystal Structure of HLA A*1101 in complex with SALEWIKNK, an 9-mer epitope from Influenza B | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Nguyen, A.T, Szeto, C, Gras, S. | | Deposit date: | 2021-09-19 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | HLA-A*11:01-restricted CD8+ T cell immunity against influenza A and influenza B viruses in Indigenous and non-Indigenous people.
Plos Pathog., 18, 2022
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7S8Q
 | | Crystal Structure of HLA A*1101 in complex with KTNGNAFIGK, an 10-mer epitope from Influenza B | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Nguyen, A.T, Szeto, C, Gras, S. | | Deposit date: | 2021-09-19 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | HLA-A*11:01-restricted CD8+ T cell immunity against influenza A and influenza B viruses in Indigenous and non-Indigenous people.
Plos Pathog., 18, 2022
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7S8S
 | | Crystal Structure of HLA A*1101 in complex with RVLVNGTFLK, an 10-mer epitope from Influenza B | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Nguyen, A.T, Szeto, C, Gras, S. | | Deposit date: | 2021-09-19 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | HLA-A*11:01-restricted CD8+ T cell immunity against influenza A and influenza B viruses in Indigenous and non-Indigenous people.
Plos Pathog., 18, 2022
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4NQX
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4NQV
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3QGW
 | | Crystal Structure of ITK kinase bound to an inhibitor | | Descriptor: | 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide, N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Brown, K, Cheetham, G.M.T. | | Deposit date: | 2011-01-25 | | Release date: | 2011-06-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors
J.Med.Chem., 54, 2011
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