6GJS
 
 | | Human NBD1 of CFTR in complex with nanobodies D12 and T4 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, ... | | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | | Deposit date: | 2018-05-16 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies.
Nat Commun, 10, 2019
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6GK4
 | | Human NBD1 of CFTR in complex with nanobodies D12 and T8 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | | Deposit date: | 2018-05-18 | | Release date: | 2019-06-19 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies.
Nat Commun, 10, 2019
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7ZKS
 | | SRPK1 IN COMPLEX WITH INHIBITOR | | Descriptor: | CHLORIDE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, SRSF protein kinase 1 | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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6GMF
 | | Structure of Cytochrome P450 CYP109Q5 from Chondromyces apiculatus | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 hydroxylase | | Authors: | Grogan, G, Dubiel, P, Sharma, M, Klenk, J, Hauer, B. | | Deposit date: | 2018-05-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Characterization and structure-guided engineering of the novel versatile terpene monooxygenase CYP109Q5 from Chondromyces apiculatus DSM436.
Microb Biotechnol, 12, 2019
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6UL3
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3DYR
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6GN1
 | | Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | | Authors: | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | | Deposit date: | 2018-05-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5EDC
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5DT3
 | | Aurora A Kinase in Complex with ATP in Space Group P6122 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5E9R
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7ZKX
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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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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6UDM
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5DOS
 | | Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-11 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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3DIB
 | | Crystal structure of bovine pancreatic ribonuclease A variant (I106A) | | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, SULFATE ION | | Authors: | Kurpiewska, K, Font, J, Ribo, M, Vilanova, M, Lewinski, K. | | Deposit date: | 2008-06-20 | | Release date: | 2008-07-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray crystallographic studies of RNase A variants engineered at the most destabilizing positions of the main hydrophobic core: further insight into protein stability
Proteins, 77, 2009
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5DYZ
 | | Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Di Nardo, G, Dell'Angelo, V, Gilardi, G. | | Deposit date: | 2015-09-25 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.967 Å) | | Cite: | Subtle structural changes in the Asp251Gly/Gln307His P450 BM3 mutant responsible for new activity toward diclofenac, tolbutamide and ibuprofen.
Arch.Biochem.Biophys., 602, 2016
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6UKA
 | | Crystal structure of RHOG and ELMO complex | | Descriptor: | Engulfment and cell motility protein 2, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Jo, C.H, Killoran, R.C, Smith, M.J. | | Deposit date: | 2019-10-04 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the DOCK2-ELMO1 complex provides insights into regulation of the auto-inhibited state.
Nat Commun, 11, 2020
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8A16
 | | Human PTPRM domains FN3-4, in spacegroup P212121 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor-type tyrosine-protein phosphatase mu, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Caroe, E, Graham, S.C, Sharpe, H.J, Deane, J.E. | | Deposit date: | 2022-05-31 | | Release date: | 2023-03-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Determinants of receptor tyrosine phosphatase homophilic adhesion: Structural comparison of PTPRK and PTPRM extracellular domains.
J.Biol.Chem., 299, 2023
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6H6I
 | | Ferric murine neuroglobin Gly-loop mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Exertier, C, Vallone, B, Savino, C, Freda, I, Montemiglio, L.C, Cerutti, G, Scaglione, A, Parisi, G. | | Deposit date: | 2018-07-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Proximal and distal control for ligand binding in neuroglobin: role of the CD loop and evidence for His64 gating.
Sci Rep, 9, 2019
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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8A17
 | | Human PTPRM domains FN3-4, in spacegroup P3221 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor-type tyrosine-protein phosphatase mu, ... | | Authors: | Shamin, M, Graham, S.C, Sharpe, H.J, Deane, J.E. | | Deposit date: | 2022-05-31 | | Release date: | 2023-03-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Determinants of receptor tyrosine phosphatase homophilic adhesion: Structural comparison of PTPRK and PTPRM extracellular domains.
J.Biol.Chem., 299, 2023
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6GJ6
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJD
 | | Erk2 signalling protein | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2018-05-16 | | Release date: | 2019-01-02 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
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5E13
 | | Crystal structure of Eosinophil-derived neurotoxin in complex with the triazole double-headed ribonucleoside 11c | | Descriptor: | 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine, Non-secretory ribonuclease | | Authors: | Chatzileontiadou, D.S.M, Stravodimos, G.A, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2015-09-29 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Triazole double-headed ribonucleosides as inhibitors of eosinophil derived neurotoxin.
Bioorg.Chem., 63, 2015
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6GJU
 | | human NBD1 of CFTR in complex with nanobodies T2a and T4 | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | | Deposit date: | 2018-05-17 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies.
Nat Commun, 10, 2019
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