6LNK
 
 | | Candida albicans Fructose-1,6-bisphosphate aldolase | | Descriptor: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Huang, Y, Cao, H, Ren, Y, Wan, J. | | Deposit date: | 2019-12-30 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.639 Å) | | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
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1EQW
 | | CRYSTAL STRUCTURE OF SALMONELLA TYPHIMURIUM CU,ZN SUPEROXIDE DISMUTASE | | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Pesce, A, Battistoni, A, Stroppolo, M.E, Polizio, F, Nardini, M, Kroll, J.S, Langford, P.R, O'Neill, P, Sette, M, Desideri, A, Bolognesi, M. | | Deposit date: | 2000-04-06 | | Release date: | 2000-09-08 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Functional and crystallographic characterization of Salmonella typhimurium Cu,Zn superoxide dismutase coded by the sodCI virulence gene.
J.Mol.Biol., 302, 2000
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6LQ8
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6LSZ
 | | HSP 90 in complex with Ganetespib | | Descriptor: | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-20 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Structure of HSP90 in complex with Ganetespib
To Be Published
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4W80
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6LUH
 | | High resolution structure of N(omega)-hydroxy-L-arginine hydrolase | | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, N(omega)-hydroxy-L-arginine amidinohydrolase | | Authors: | Oda, K, Matoba, Y. | | Deposit date: | 2020-01-28 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of an Nomega-hydroxy-L-arginine hydrolase found in the D-cycloserine biosynthetic pathway.
Acta Crystallogr D Struct Biol, 76, 2020
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4UR9
 | | Structure of ligand bound glycosylhydrolase | | Descriptor: | 4-ethoxyquinazoline, CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, ... | | Authors: | Darby, J.F, Landstroem, J, Roth, C, He, Y, Schultz, M, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2014-06-27 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | Descriptor: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | | Deposit date: | 2020-02-04 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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6LVW
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6LVN
 | | Structure of the 2019-nCoV HR2 Domain | | Descriptor: | Spike protein S2' | | Authors: | Zhu, Y, Sun, F. | | Deposit date: | 2020-02-04 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Crystal structure of HR2 domain of 2019-nCoV S2 subunit
To Be Published
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6LX0
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4V25
 | | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide, ... | | Authors: | Moore, J.D, Staniszewska, A, Shaw, T, D'Alessandro, J, Davis, B, Surgenor, A, Baker, L, Matassova, N, Murray, J, Macias, A, Brough, P, Wood, M, Mahon, P.C. | | Deposit date: | 2014-10-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
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4V3N
 | | Membrane bound pleurotolysin prepore (TMH2 strand lock) trapped with engineered disulphide cross-link | | Descriptor: | PLEUROTOLYSIN A, PLEUROTOLYSIN B | | Authors: | Lukoyanova, N, Kondos, S.C, Farabella, I, Law, R.H.P, Reboul, C.F, Caradoc-Davies, T.T, Spicer, B.A, Kleifeld, O, Perugini, M, Ekkel, S, Hatfaludi, T, Oliver, K, Hotze, E.M, Tweten, R.K, Whisstock, J.C, Topf, M, Dunstone, M.A, Saibil, H.R. | | Deposit date: | 2014-10-20 | | Release date: | 2015-02-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (14 Å) | | Cite: | Conformational Changes During Pore Formation by the Perforin-Related Protein Pleurotolysin.
Plos Biol., 13, 2015
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6LP2
 | | Structure of Lpg2148/UBE2N-Ub complex | | Descriptor: | Ubiquitin, Ubiquitin-conjugating enzyme E2 N, Uncharacterized protein lpg2148 | | Authors: | Feng, Y, Wang, Y, Huang, Y, Li, D. | | Deposit date: | 2020-01-08 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.479 Å) | | Cite: | Structure of Lpg2148/UBE2N-Ub complex
To Be Published
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6LPC
 | | Crystal Structure of rat Munc18-1 with K332E/K333E mutation | | Descriptor: | Syntaxin-binding protein 1 | | Authors: | Wang, X.P, Gong, J.H, Wang, S, Zhu, L, Yang, X.Y, Xu, Y.Y, Yang, X.F, Ma, C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.402 Å) | | Cite: | Munc13 activates the Munc18-1/syntaxin-1 complex and enables Munc18-1 to prime SNARE assembly.
Embo J., 39, 2020
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4W9A
 | | Crystal structure of Gamma-B Crystallin expressed in E. coli based on mRNA variant 2 | | Descriptor: | Gamma-crystallin B | | Authors: | Kudlinzki, D, Buhr, F, Linhard, V.L, Jha, S, Komar, A.A, Schwalbe, H. | | Deposit date: | 2014-08-27 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Two synonymous gene variants encode proteins with identical sequence, but different folding conformations.
To Be Published
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6LZO
 | | Thermolysin with 1,10-phenanthroline | | Descriptor: | 1,10-PHENANTHROLINE, CALCIUM ION, Thermolysin | | Authors: | Nam, K.H. | | Deposit date: | 2020-02-19 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural analysis of metal chelation of the metalloproteinase thermolysin by 1,10-phenanthroline.
J.Inorg.Biochem., 215, 2021
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6M0K
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-22 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
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4W9T
 | | Crystal structure of HisAP from Streptomyces sp. Mg1 | | Descriptor: | Phosphoribosyl isomerase A, SULFATE ION | | Authors: | MICHALSKA, K, VERDUZCO-CASTRO, E.A, ENDRES, M, BARONA-GOMEZ, F, JOACHIMIAK, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-08-27 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Co-occurrence of analogous enzymes determines evolution of a novel ( beta alpha )8-isomerase sub-family after non-conserved mutations in flexible loop.
Biochem. J., 473, 2016
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3MDD
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6M1J
 | | The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x | | Descriptor: | 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, DNA gyrase subunit B, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2020-02-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
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6LR3
 | | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum | | Descriptor: | Macrophage migration inhibitory factor, SULFATE ION | | Authors: | Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T. | | Deposit date: | 2020-01-15 | | Release date: | 2020-07-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum.
Biochem.J., 477, 2020
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6M28
 | | Sirohydrochlorin nickelochelatase CfbA in complex with Co2+ | | Descriptor: | COBALT (II) ION, Sirohydrochlorin cobaltochelatase | | Authors: | Fujishiro, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The nickel-sirohydrochlorin formation mechanism of the ancestral class II chelatase CfbA in coenzyme F430 biosynthesis.
Chem Sci, 12, 2021
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6LRX
 | | Marsupenaeus japonicus ferritin mutant(T158H) | | Descriptor: | FE (III) ION, Ferritin, NICKEL (II) ION | | Authors: | Zhao, G, Tan, X. | | Deposit date: | 2020-01-16 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Converting histidine-induced 3D protein arrays in crystals into their 3D analogues in solution by metal coordination cross-linking.
Commun Chem, 2020
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4US5
 | | Crystal Structure of apo-MsnO8 | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maier, S, Pflueger, T, Loesgen, S, Asmus, K, Broetz, E, Paululat, T, Zeeck, A, Andrade, S, Bechthold, A. | | Deposit date: | 2014-07-03 | | Release date: | 2014-07-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights Into the Bioactivity of Mensacarcin and Epoxide Formation by Msno8.
Chembiochem, 15, 2014
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