5MKC
 
 | | Crystal structure of the RrgA Jo.In complex | | Descriptor: | CALCIUM ION, Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In), NICKEL (II) ION, ... | | Authors: | Bonnet, J, Cartannaz, J, Tourcier, G, Contreras-Martel, C, Kleman, J.P, Fenel, D, Schoehn, G, Morlot, C, Vernet, T, Di Guilmi, A.M. | | Deposit date: | 2016-12-03 | | Release date: | 2017-03-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Autocatalytic association of proteins by covalent bond formation: a Bio Molecular Welding toolbox derived from a bacterial adhesin.
Sci Rep, 7, 2017
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5MO6
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MQT
 | | Crystal structure of dCK mutant C3S in complex with imatinib and UDP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Deoxycytidine kinase, ... | | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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1C3G
 | | S. CEREVISIAE HEAT SHOCK PROTEIN 40 SIS1 | | Descriptor: | HEAT SHOCK PROTEIN 40 | | Authors: | Sha, B, Lee, S, Cyr, D. | | Deposit date: | 1999-07-27 | | Release date: | 2000-08-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The crystal structure of the peptide-binding fragment from the yeast Hsp40 protein Sis1.
Structure, 8, 2000
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5NCQ
 | | Structure of the (SR) Ca2+-ATPase bound to a Tetrahydrocarbazole and TNP-ATP | | Descriptor: | (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, POTASSIUM ION, ... | | Authors: | Bublitz, M, Kjellerup, L, O'Hanlon Cohrt, K, Gordon, S, Mortensen, A.L, Clausen, J.D, Pallin, D, Hansen, J.B, Brown, W.D, Fuglsang, A, Winther, A.-M.L. | | Deposit date: | 2017-03-06 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Tetrahydrocarbazoles are a novel class of potent P-type ATPase inhibitors with antifungal activity.
PLoS ONE, 13, 2018
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1CDJ
 | | STRUCTURE OF T-CELL SURFACE GLYCOPROTEIN CD4 | | Descriptor: | T-CELL SURFACE GLYCOPROTEIN CD4 | | Authors: | Wu, H, Myszka, D, Tendian, S.W, Brouillette, C.G, Sweet, R.W, Chaiken, I.M, Hendrickson, W.A. | | Deposit date: | 1996-11-11 | | Release date: | 1997-04-01 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinetic and structural analysis of mutant CD4 receptors that are defective in HIV gp120 binding.
Proc.Natl.Acad.Sci.USA, 93, 1996
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1R5S
 | | Connexin 43 Carboxyl Terminal Domain | | Descriptor: | Gap junction alpha-1 protein | | Authors: | Sorgen, P.L, Duffy, H.S, Mario, D, Sahoo, P, Coombs, W, Delmar, M, Spray, D.C. | | Deposit date: | 2003-10-13 | | Release date: | 2004-10-26 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural changes in the carboxyl terminus of the gap junction protein connexin43 indicates signaling between binding domains for c-Src and zonula occludens-1
J.Biol.Chem., 279, 2004
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5NCS
 | | Structure of the native serpin-type proteinase inhibitor, miropin. | | Descriptor: | Serpin | | Authors: | Goulas, T, Ksiazek, M, Garcia-Ferrer, I, Mizgalska, D, Potempa, J, Gomis-Ruth, X. | | Deposit date: | 2017-03-06 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A structure-derived snap-trap mechanism of a multispecific serpin from the dysbiotic human oral microbiome.
J. Biol. Chem., 292, 2017
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5NER
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5NPS
 | | The human O-GlcNAc transferase in complex with a bisubstrate inhibitor | | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate | | Authors: | Rafie, K, van Aalten, D. | | Deposit date: | 2017-04-18 | | Release date: | 2018-05-16 | | Last modified: | 2023-03-15 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Thio-Linked UDP-Peptide Conjugates as O-GlcNAc Transferase Inhibitors.
Bioconjug. Chem., 29, 2018
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7AMH
 | | SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue | | Descriptor: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ... | | Authors: | McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.863 Å) | | Cite: | SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue
To Be Published
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8PAT
 | | Structure of the E.coli DNA polymerase sliding clamp with a covalently bound peptide 3. | | Descriptor: | ACE-GLN-ALC-GLX-LEU-PHE, Beta sliding clamp | | Authors: | Compain, G, Monsarrat, C, Blagojevic, J, Brillet, K, Dumas, P, Hammann, P, Kuhn, L, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Burnouf, D, Guichard, G. | | Deposit date: | 2023-06-08 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp.
Jacs Au, 4, 2024
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8PAY
 | | Structure of the E.coli DNA polymerase sliding clamp with a covalently bound peptide 2. | | Descriptor: | ACE-GLN-ALC-GLC-LEU-PHE, Beta sliding clamp, GLYCEROL, ... | | Authors: | Compain, G, Monsarrat, C, Blagojevic, J, Brillet, K, Dumas, P, Hammann, P, Kuhn, L, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Burnouf, D, wagner, J, Guichard, G. | | Deposit date: | 2023-06-08 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Peptide-Based Covalent Inhibitors Bearing Mild Electrophiles to Target a Conserved His Residue of the Bacterial Sliding Clamp.
Jacs Au, 4, 2024
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5LCJ
 | | In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | | Authors: | O'Reilly, M, Wright, D. | | Deposit date: | 2016-06-22 | | Release date: | 2016-07-20 | | Last modified: | 2016-08-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor.
Mol Biosyst, 12, 2016
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7D77
 | | Cryo-EM structure of the cortisol-bound adhesion receptor GPR97-Go complex | | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, Adhesion G protein-coupled receptor G3; GPR97, CHOLESTEROL, ... | | Authors: | Ping, Y, Mao, C, Xiao, P, Zhao, R, Jiang, Y, Yang, Z, An, W, Shen, D, Yang, F, Zhang, H, Qu, C, Shen, Q, Tian, C, Li, Z, Li, S, Wang, G, Tao, X, Wen, X, Zhong, Y, Yang, J, Yi, F, Yu, X, Xu, E, Zhang, Y, Sun, J. | | Deposit date: | 2020-10-03 | | Release date: | 2021-02-03 | | Last modified: | 2021-02-10 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of the glucocorticoid-bound adhesion receptor GPR97-G o complex.
Nature, 589, 2021
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5LCK
 | | A Clickable Covalent ERK 1/2 Inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide | | Authors: | O'Reilly, M, Wright, D. | | Deposit date: | 2016-06-22 | | Release date: | 2016-07-20 | | Last modified: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor.
Mol Biosyst, 12, 2016
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1A8T
 | | METALLO-BETA-LACTAMASE IN COMPLEX WITH L-159,061 | | Descriptor: | 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE, METALLO-BETA-LACTAMASE, ZINC ION | | Authors: | Fitzgerald, P.M.D, Toney, J.H, Grover, N, Vanderwall, D. | | Deposit date: | 1998-03-23 | | Release date: | 1998-10-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Antibiotic sensitization using biphenyl tetrazoles as potent inhibitors of Bacteroides fragilis metallo-beta-lactamase.
Chem.Biol., 5, 1998
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6GMD
 | | The crystal structure of CK2alpha in complex with compound 3 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2018-05-25 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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1OOJ
 | | Structural genomics of Caenorhabditis elegans : Calmodulin | | Descriptor: | CALCIUM ION, Calmodulin CMD-1 | | Authors: | Symersky, J, Lin, G, Li, S, Qiu, S, Luan, C.-H, Luo, D, Tsao, J, Carson, M, DeLucas, L, Luo, M, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2003-03-03 | | Release date: | 2003-03-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural genomics of caenorhabditis elegans: crystal structure of calmodulin.
Proteins, 53, 2003
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6IC7
 | | Human cathepsin-C in complex with dipeptidyl cyclopropyl nitrile inhibitor 3 | | Descriptor: | 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Hakansson, M, Logan, D.T, Korkmaz, B, Lesner, A, Wysocka, M, Gieldon, A, Gauthier, F, Jenne, D, Lauritzen, C, Pedersen, J. | | Deposit date: | 2018-12-02 | | Release date: | 2019-04-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C.
Biochem. Pharmacol., 164, 2019
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5MOD
 | | Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | | Descriptor: | (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MOW
 | | Crystal Structure of CK2alpha with ZT0432 bound | | Descriptor: | 5-bromopyridine-2,3-diamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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7B9F
 | | Structure of the mycobacterial ESX-5 Type VII Secretion System hexameric pore complex | | Descriptor: | EccB5, EccC5, EccD5, ... | | Authors: | Chojnowski, G, Ritter, C, Beckham, K.S.H, Mullapudi, E, Rettel, M, Savitski, M.M, Mortensen, S.A, Ziemianowicz, D, Kosinski, J, Wilmanns, M. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of the mycobacterial ESX-5 type VII secretion system pore complex.
Sci Adv, 7, 2021
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7B9S
 | | Structure of the mycobacterial ESX-5 Type VII Secretion System hexameric pore complex | | Descriptor: | EccB5, EccC5, EccD5, ... | | Authors: | Chojnowski, G, Ritter, C, Beckham, K.S.H, Mullapudi, E, Rettel, M, Savitski, M.M, Mortensen, S.A, Ziemianowicz, D, Kosinski, J, Wilmanns, M. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of the mycobacterial ESX-5 type VII secretion system pore complex.
Sci Adv, 7, 2021
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5NEJ
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