4CRC
 
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2015-08-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
|
|
4CRA
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
|
|
1RHG
 | |
4CRB
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
|
|
4CRD
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
|
|
8OW2
 | | Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 | | Descriptor: | 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L. | | Deposit date: | 2023-04-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
|
|
7A1B
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine | | Descriptor: | 1,2-ETHANEDIOL, 5,6-dibromo-1H-triazolo[4,5-b]pyridine, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | | Deposit date: | 2020-08-12 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.287 Å) | | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
|
|
8BGG
 | | Cryo-EM structure of SARS-CoV-2 spike (Omicron BA.1 variant) in complex with nanobody W25 (map 5, focus refinement on RBD, W25 and adjacent NTD) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody W25, Spike glycoprotein, ... | | Authors: | Modhiran, N, Lauer, S, Spahn, C.M.T, Watterson, D, Schwefel, D. | | Deposit date: | 2022-10-27 | | Release date: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (6.04 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 spike (Omicron BA.1 variant) in complex with nanobody W25 (map 5, focus refinement on RBD, W25 and adjacent NTD)
To Be Published
|
|
1FDV
 | | HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH NAD+ | | Descriptor: | 17-BETA-HYDROXYSTEROID DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION | | Authors: | Mazza, C, Breton, R, Housset, D, Fontecilla-Camps, J.-C. | | Deposit date: | 1998-01-15 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase.
J.Biol.Chem., 273, 1998
|
|
1FCZ
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID BMS181156 | | Descriptor: | 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
|
|
5B5K
 | | Crystal structure of Izumo1, the mammalian sperm ligand for egg Juno | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Izumo sperm-egg fusion protein 1 | | Authors: | Nishimura, K, Han, L, De Sanctis, D, Jovine, L. | | Deposit date: | 2016-05-11 | | Release date: | 2016-07-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of sperm Izumo1 reveals unexpected similarities with Plasmodium invasion proteins.
Curr.Biol., 26, 2016
|
|
8QQI
 | |
5C1C
 | | Crystal Structure of the Pectin Methylesterase from Aspergillus niger in Deglycosylated Form | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Jameson, G.B, Williams, M.A.K, Loo, T.S, Kent, L.M, Melton, L.D, Mercadante, D. | | Deposit date: | 2015-06-13 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Properties of a Non-processive, Salt-requiring, and Acidophilic Pectin Methylesterase from Aspergillus niger Provide Insights into the Key Determinants of Processivity Control.
J.Biol.Chem., 291, 2016
|
|
7A2H
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | | Deposit date: | 2020-08-18 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
|
|
7A4C
 | | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine | | Descriptor: | 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | | Deposit date: | 2020-08-19 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
|
|
1FCY
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARBETA/GAMMA-SELECTIVE RETINOID CD564 | | Descriptor: | 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
|
|
5H46
 | | Mycobacterium smegmatis Dps1 mutant - F47E | | Descriptor: | DNA protection during starvation protein, FE (II) ION | | Authors: | Williams, S.M, Chandran, A.V, Vijayan, M, Chatterji, D. | | Deposit date: | 2016-10-31 | | Release date: | 2017-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A Mutation Directs the Structural Switch of DNA Binding Proteins under Starvation to a Ferritin-like Protein Cage.
Structure, 25, 2017
|
|
8QW7
 | | Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
|
|
6HIW
 | | Cryo-EM structure of the Trypanosoma brucei mitochondrial ribosome - This entry contains the complete small mitoribosomal subunit in complex with mt-IF-3 | | Descriptor: | 9S rRNA, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ramrath, D, Niemann, M, Leibundgut, M, Bieri, P, Prange, C, Horn, E.K, Leitner, A, Boehringer, D, Schneider, A, Ban, N. | | Deposit date: | 2018-08-31 | | Release date: | 2018-09-26 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.37 Å) | | Cite: | Evolutionary shift toward protein-based architecture in trypanosomal mitochondrial ribosomes.
Science, 362, 2018
|
|
8QU8
 | | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Fischer, G, Peter, D, Arce-Solano, S. | | Deposit date: | 2023-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
|
|
8QVU
 | | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
|
|
8QW6
 | | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
|
|
5GVX
 | | Structural insight into dephosphorylation by Trehalose 6-phosphate Phosphatase (OtsB2) from Mycobacterium Tuberculosis | | Descriptor: | MAGNESIUM ION, Trehalose-phosphate phosphatase | | Authors: | Shan, S, Min, H, Liu, T, Jiang, D, Rao, Z. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.596 Å) | | Cite: | Structural insight into dephosphorylation by trehalose 6-phosphate phosphatase (OtsB2) from Mycobacterium tuberculosis.
FASEB J., 30, 2016
|
|
1CGF
 | | CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF | | Descriptor: | CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION | | Authors: | Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R. | | Deposit date: | 1994-02-03 | | Release date: | 1995-03-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself.
Biochemistry, 33, 1994
|
|
7TPR
 | | Camel nanobodies 7A3 and 8A2 broadly neutralize SARS-CoV-2 variants | | Descriptor: | Nanobody 7A3, Nanobody 8A2, Spike glycoprotein | | Authors: | Butay, K.J, Zhu, J, Dandey, V.P, Hong, J, Kwon, H.J, Chen, C.Z, Duan, Z, Li, D, Ren, H, Liang, T, Martin, N, Esposito, D, Ortega-Rodriguez, U, Xu, M, Xie, H, Ho, M, Cachau, R, Borgnia, M.J. | | Deposit date: | 2022-01-25 | | Release date: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (2.39 Å) | | Cite: | Camel nanobodies broadly neutralize SARS-CoV-2 variants
bioRxiv, 2021
|
|
