5D0J
 
 | | Grb7 SH2 with inhibitor peptide | | Descriptor: | G7-TEdFP peptide, Growth factor receptor-bound protein 7, PHOSPHATE ION | | Authors: | Gunzburg, M.J, Watson, G.M, Wilce, J.A, Wilce, M.C.J. | | Deposit date: | 2015-08-03 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7.
Sci Rep, 6, 2016
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8ABS
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid | | Descriptor: | (4~{S},6~{S})-4,6-dimethyloctanoic acid, Cytochrome P450, HEME B/C, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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6HDR
 | | Human DYRK2 bound to Curcumin | | Descriptor: | DITHIANE DIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, PHOSPHATE ION, ... | | Authors: | Elkins, J.M, Soundararajan, M, Vollmar, M, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S. | | Deposit date: | 2018-08-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | DYRK2 bound to Curcumin
To Be Published
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8AZZ
 | | KRAS-G12V in complex with BI-2865 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Boettcher, J, Herdeis, L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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6HGE
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8ABR
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid | | Descriptor: | Cytochrome P450, HEME B/C, HEXANOIC ACID, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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3DDZ
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3DFJ
 | | Crystal structure of human Prostasin | | Descriptor: | CHLORIDE ION, Prostasin | | Authors: | Su, H.P, Rickert, K.W, Darke, P.L, Munshi, S.K. | | Deposit date: | 2008-06-12 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of human prostasin, a target for the regulation of hypertension.
J.Biol.Chem., 283, 2008
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3DE1
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5DET
 | | X-ray structure of human RBPMS in complex with the RNA | | Descriptor: | RNA (5'-R(*UP*CP*AP*C)-3'), RNA (5'-R(P*UP*CP*AP*CP*U)-3'), RNA-binding protein with multiple splicing, ... | | Authors: | Teplova, M, Farazi, T.A, Tuschl, T, Patel, D.J. | | Deposit date: | 2015-08-25 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis underlying CAC RNA recognition by the RRM domain of dimeric RNA-binding protein RBPMS.
Q. Rev. Biophys., 49, 2016
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6HJH
 | | Myxococcus xanthus MglA bound to GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mutual gliding-motility protein MglA | | Authors: | Varela, P.F, Cherfils, J. | | Deposit date: | 2018-09-03 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | MglA functions as a three-state GTPase to control movement reversals of Myxococcus xanthus.
Nat Commun, 10, 2019
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3DGK
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5DPV
 | | Aurora A Kinase in Complex with AA35 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-14 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.285 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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5DQ5
 | | Endothiapepsin in complex with fragment 209 | | Descriptor: | 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
to be published
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6HK7
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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3D9Q
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3DAN
 | | Crystal Structure of Allene oxide synthase | | Descriptor: | Cytochrome P450 74A2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, L, Wang, X. | | Deposit date: | 2008-05-29 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modes of heme binding and substrate access for cytochrome P450 CYP74A revealed by crystal structures of allene oxide synthase.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5DT0
 | | Aurora A Kinase in Complex with JNJ-7706621 in Space Group P6122 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-17 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 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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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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8AG1
 | | Crystal structure of a novel OX40 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Novel OX40 antibody heavy chain, Novel OX40 antibody light chain, ... | | Authors: | Gao, H, Zhou, A. | | Deposit date: | 2022-07-19 | | Release date: | 2023-07-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.303 Å) | | Cite: | Structural Basis of a Novel Agonistic Anti-OX40 Antibody.
Biomolecules, 12, 2022
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3DBD
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3DB8
 | | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 | | Descriptor: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1 | | Authors: | Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J. | | Deposit date: | 2008-05-30 | | Release date: | 2008-10-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3DBM
 | | Crystal Structure of Allene oxide synthase | | Descriptor: | (9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid, Cytochrome P450 74A2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, L, Wang, X. | | Deposit date: | 2008-06-01 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Modes of heme binding and substrate access for cytochrome P450 CYP74A revealed by crystal structures of allene oxide synthase.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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5DR9
 | | Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, 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: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.47 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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