3MY0
 
 | | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-08 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
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8I3V
 | | Cryo-EM structure of human norepinephrine transporter NET in the presence of the antidepressant escitalopram in an inward-open state at resolution of 2.85 angstrom. | | Descriptor: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, CHLORIDE ION, Sodium-dependent noradrenaline transporter | | Authors: | Tan, J, Xiao, Y, Kong, F, Lei, J, Yuan, Y, Yan, C. | | Deposit date: | 2023-01-18 | | Release date: | 2024-07-03 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Molecular basis of human noradrenaline transporter reuptake and inhibition.
Nature, 632, 2024
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3ER7
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6DEM
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2P5W
 | | Crystal structures of high affinity human T-cell receptors bound to pMHC reveal native diagonal binding geometry | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, CALCIUM ION, ... | | Authors: | Sami, M, Rizkallah, P.J, Dunn, S, Li, Y, Moysey, R, Vuidepot, A, Baston, E, Todorov, P, Molloy, P, Gao, F, Boulter, J.M, Jakobsen, B.K. | | Deposit date: | 2007-03-16 | | Release date: | 2007-09-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of high affinity human T-cell receptors bound to peptide major
histocompatibility complex reveal native diagonal binding geometry
Protein Eng.Des.Sel., 20, 2007
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3VHP
 | | The insertion mutant Y61GG of Tm Cel12A | | Descriptor: | Endo-1,4-beta-glucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Cheng, Y.-S, Ko, T.-P, Guo, R.-T, Liu, J.-R. | | Deposit date: | 2011-08-30 | | Release date: | 2012-07-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Enhanced activity of Thermotoga maritima cellulase 12A by mutating a unique surface loop
Appl.Microbiol.Biotechnol., 95, 2012
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1ZOP
 | | CD11A I-DOMAIN WITH BOUND MAGNESIUM ION | | Descriptor: | CHLORIDE ION, I-DOMAIN FRAGMENT OF LFA-1, MANGANESE (II) ION | | Authors: | Leahy, D.J, Qu, A. | | Deposit date: | 1996-06-21 | | Release date: | 1996-12-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The role of the divalent cation in the structure of the I domain from the CD11a/CD18 integrin.
Structure, 4, 1996
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6DMG
 | | A multiconformer ligand model of EK6 bound to ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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8PR3
 | | Cytoplasmic dynein-1 heavy chain bound to JIP3-RH1 | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 3, Cytoplasmic dynein 1 heavy chain 1, Cytoplasmic dynein 1 intermediate chain 2, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
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3EK3
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8PR2
 | | Cytoplasmic dynein-1 heavy chain bound to JIP3-LZI | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 3, Cytoplasmic dynein 1 heavy chain 1, Cytoplasmic dynein 1 intermediate chain 2, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
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4NWI
 | | Crystal structure of cytosolic 5'-nucleotidase IIIB (cN-IIIB) bound to cytidine | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 7-methylguanosine phosphate-specific 5'-nucleotidase, CHLORIDE ION, ... | | Authors: | Monecke, T, Neumann, P, Ficner, R. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structures of the Novel Cytosolic 5'-Nucleotidase IIIB Explain Its Preference for m7GMP
Plos One, 9, 2014
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8ID0
 | | Crystal structure of PflD bound to 1,5-anhydromannitol-6-phosphate in Streptococcus dysgalactiae subsp. equisimilis | | Descriptor: | [(2R,3S,4R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate, formate C-acetyltransferase | | Authors: | Ma, K.L, Zhang, Y. | | Deposit date: | 2023-02-11 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | A Widespread Radical-Mediated Glycolysis Pathway.
J.Am.Chem.Soc., 146, 2024
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3VGD
 | | Ctystal structure of glycosyltrehalose trehalohydrolase (D252E) | | Descriptor: | CITRATE ANION, GLYCEROL, Malto-oligosyltrehalose trehalohydrolase | | Authors: | Okazaki, N, Tamada, T, Feese, M.D, Kato, M, Miura, Y, Komeda, T, Kobayashi, K, Kondo, K, Kuroki, R. | | Deposit date: | 2011-08-09 | | Release date: | 2012-06-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Substrate recognition mechanism of a glycosyltrehalose trehalohydrolase from Sulfolobus solfataricus KM1.
Protein Sci., 21, 2012
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6DRR
 | | Crystal structure of Cj0485 dehydrogenase | | Descriptor: | 1,2-ETHANEDIOL, Short-chain dehydrogenase | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2018-06-12 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | The gastrointestinal pathogen Campylobacter jejuni metabolizes sugars with potential help from commensal Bacteroides vulgatus.
Commun Biol, 3, 2020
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3V8P
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ | | Descriptor: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.2901 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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8PJA
 | | FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1 | | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Charalampidou, A, Hausch, F. | | Deposit date: | 2023-06-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Automated Flow Peptide Synthesis Enables Engineering of Proteins with Stabilized Transient Binding Pockets.
Acs Cent.Sci., 10, 2024
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5FEN
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7A0S
 | | 50S Deinococcus radiodurans ribosome bounded with mycinamicin I | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Breiner, E, Eyal, Z, Matzov, D, Halfon, Y, Cimicata, G, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A. | | Deposit date: | 2020-08-10 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Ribosome-binding and anti-microbial studies of the mycinamicins, 16-membered macrolide antibiotics from Micromonospora griseorubida.
Nucleic Acids Res., 49, 2021
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3E8D
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3EJQ
 | | Golgi alpha-Mannosidase II in complex with 5-substitued swainsonine analog: (5R)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-swainsonine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-09-18 | | Release date: | 2009-10-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural Investigation of the Binding of 5-Substituted Swainsonine Analogues to Golgi alpha-Mannosidase II.
Chembiochem, 11, 2010
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3E8N
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) complexed with a potent inhibitor RDEA119 and MgATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Yan, S, Wang, Z.M. | | Deposit date: | 2008-08-20 | | Release date: | 2009-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | RDEA119/BAY 869766: a potent, selective, allosteric inhibitor of MEK1/2 for the treatment of cancer.
Cancer Res., 69, 2009
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1ZX5
 | | The structure of a putative mannosephosphate isomerase from Archaeoglobus fulgidus | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, GLYCEROL, ... | | Authors: | Cuff, M.E, Skarina, T, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-06-06 | | Release date: | 2005-07-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of a putative mannosephosphate isomerase from Archaeoglobus fulgidus
To be Published
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8JCR
 | | Crystal structure of Calotropain FI from Calotropis gigantea (pH 6.0) | | Descriptor: | GLYCEROL, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, Procerain, ... | | Authors: | Kumar, A, Jamdar, S.N, Srivastava, G, Makde, R.D. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-22 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of Papain-Like Cysteine Protease, Calotropain FI, Purified from the Latex of Calotropis gigantea.
J.Agric.Food Chem., 73, 2025
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8JCQ
 | | Crystal structure of calotropain FI from Calotropis gigantea | | Descriptor: | N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, Procerain | | Authors: | Kumar, A, Jamdar, S.N, Srivastava, G, Makde, R.D. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-22 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal Structure of Papain-Like Cysteine Protease, Calotropain FI, Purified from the Latex of Calotropis gigantea.
J.Agric.Food Chem., 73, 2025
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