4RF9
 
 | | Crystal structure of double-domain arginine kinase from Anthopleura japonicas in complex with L-arginine and ATPgS | | Descriptor: | ACETATE ION, ARGININE, Arginine kinase, ... | | Authors: | Wang, Z, Qiao, Z, Ye, S, Zhang, R. | | Deposit date: | 2014-09-25 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of a double-domain phosphagen kinase reveals an asymmetric arrangement of the tandem domains.
Acta Crystallogr.,Sect.D, 71, 2015
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7KW8
 | | NMR Structure of a tRNA 2'-phosphotransferase from Runella slithyformis | | Descriptor: | tRNA 2'-phosphotransferase | | Authors: | Alphonse, S, Dantuluri, S, Banerjee, A, Shuman, S, Ghose, R. | | Deposit date: | 2020-11-30 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR solution structures of Runella slithyformis RNA 2'-phosphotransferase Tpt1 provide insights into NAD+ binding and specificity.
Nucleic Acids Res., 49, 2021
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7LCI
 | | PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R):Gs complex | | Descriptor: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Belousoff, M.J, Johnson, R.M, Drulyte, I, Yu, L, Kotecha, A, Danev, R, Wootten, D, Zhang, X, Sexton, P.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-01-20 | | Last modified: | 2021-09-15 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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4R8D
 | | Crystal structure of Rv1600 encoded aminotransferase in complex with PLP-MES from Mycobacterium tuberculosis | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Histidinol-phosphate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Nasir, N, Anant, A, Vyas, R, Biswal, B.K. | | Deposit date: | 2014-09-01 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of Rv1600 encoded aminotransferase in complex with PLP-MES from Mycobacterium tuberculosis
To be Published
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5CBV
 | | Human Cyclophilin D Complexed with Inhibitor | | Descriptor: | FORMIC ACID, Human Cyclophilin D, POTASSIUM ION, ... | | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | Deposit date: | 2015-07-01 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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7LCJ
 | | PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R):Gs complex | | Descriptor: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Belousoff, M.J, Johnson, R.M, Drulyte, I, Yu, L, Kotecha, A, Danev, R, Wootten, D, Zhang, X, Sexton, P.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-01-20 | | Last modified: | 2021-09-15 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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5NDX
 | | The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid, Glycosyl hydrolase, SULFATE ION | | Authors: | Raich, L, Valero-Gonzalez, J, Castro-Lopez, J, Millan, C, Jimenez-Garcia, M.J, Nieto, P, Uson, I, Hurtado-Guerrero, R, Rovira, C. | | Deposit date: | 2017-03-09 | | Release date: | 2018-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent:
Crystallography and QM/MM insights into Mucopolysaccharidosis I.
To Be Published
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5CGW
 | | CRYSTAL STRUCTURE OF Fox-4 cephamycinase mutant Y150F | | Descriptor: | ACETATE ION, Beta-lactamase, ZINC ION | | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | | Deposit date: | 2015-07-09 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | FOX-4 cephamycinase: an analysis of structure and function.
Antimicrob.Agents Chemother., 2015
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5N5H
 | | Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor | | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Salimraj, R, Hinchliffe, P, Spencer, J. | | Deposit date: | 2017-02-14 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
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7LCK
 | | PF 06882961 bound to the glucagon-like peptide-1 receptor (GLP-1R) | | Descriptor: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | Authors: | Belousoff, M.J, Johnson, R.M, Drulyte, I, Yu, L, Kotecha, A, Danev, R, Wootten, D, Zhang, X, Sexton, P.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-01-20 | | Last modified: | 2021-09-15 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Evolving cryo-EM structural approaches for GPCR drug discovery.
Structure, 29, 2021
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4QR9
 | | Crystal structure of two HMGB1 Box A domains cooperating to underwind and kink a DNA | | Descriptor: | DNA (5'-D(*AP*TP*AP*TP*CP*GP*AP*TP*AP*T)-3'), High mobility group protein B1, MAGNESIUM ION | | Authors: | Sanchez-Giraldo, R, Acosta-Reyes, F.J, Malarkey, C.S, Saperas, N, Churchill, M.E.A, Campos, J.L. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two high-mobility group box domains act together to underwind and kink DNA.
Acta Crystallogr.,Sect.D, 71, 2015
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5N2V
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5CGX
 | | CRYSTAL STRUCTURE OF Fox-4 cephamycinase mutant Y150F complexed with cefoxitin | | Descriptor: | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, SODIUM ION, ... | | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | | Deposit date: | 2015-07-09 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | FOX-4 cephamycinase: an analysis of structure and function.
Antimicrob.Agents Chemother., 2015
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5N5I
 | | Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem | | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Salimraj, R, Hinchliffe, P, Spencer, J. | | Deposit date: | 2017-02-14 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
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5CKD
 | | E. coli MazF E24A form III | | Descriptor: | Endoribonuclease MazF, SODIUM ION | | Authors: | Zorzini, V, Loris, R. | | Deposit date: | 2015-07-15 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Substrate Recognition and Activity Regulation of the Escherichia coli mRNA Endonuclease MazF.
J.Biol.Chem., 291, 2016
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4QUO
 | | Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(3-CH2NH2) | | Descriptor: | (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, Aminopeptidase N, GLYCEROL, ... | | Authors: | Nocek, B, Mulligan, R, Joachimiak, A, Vassiliou, S, Berlicki, L, Mucha, A. | | Deposit date: | 2014-07-11 | | Release date: | 2014-09-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases.
J.Med.Chem., 57, 2014
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4R5B
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7LOS
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-65 | | Descriptor: | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide, CHLORIDE ION, Non-structural protein 3, ... | | Authors: | Ratia, K.M, Xiong, R, Thatcher, G.R. | | Deposit date: | 2021-02-10 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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4R5J
 | | Crystal structure of the DnaK C-terminus (Dnak-SBD-A) | | Descriptor: | CALCIUM ION, Chaperone protein DnaK, PHOSPHATE ION | | Authors: | Leu, J.I, Zhang, P, Murphy, M.E, Marmorstein, R, George, D.L. | | Deposit date: | 2014-08-21 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.361 Å) | | Cite: | Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket.
Acs Chem.Biol., 9, 2014
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7LLF
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83 | | Descriptor: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, BORIC ACID, GLYCEROL, ... | | Authors: | Ratia, K.M, Xiong, R, Thatcher, G.R. | | Deposit date: | 2021-02-03 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7LLZ
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69 | | Descriptor: | N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide, Non-structural protein 3, SULFATE ION, ... | | Authors: | Ratia, K.M, Xiong, R, Thatcher, G.R. | | Deposit date: | 2021-02-04 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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5CM6
 | | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM PSEUDOALTEROMONAS ATLANTICA T6c(Patl_2292, TARGET EFI-510180) WITH BOUND SODIUM AND PYRUVATE | | Descriptor: | PYRUVIC ACID, SODIUM ION, TRAP dicarboxylate transporter-DctP subunit | | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-07-16 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM PSEUDOALTEROMONAS ATLANTICA T6c(Patl_2292, TARGET EFI-510180) WITH BOUND SODIUM AND PYRUVATE
To be published
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7LBR
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-89 | | Descriptor: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, GLYCEROL, Non-structural protein 3, ... | | Authors: | Ratia, K.M, Xiong, R, Thatcher, G.R. | | Deposit date: | 2021-01-08 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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4QWC
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7LBS
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-24 | | Descriptor: | 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide, BORIC ACID, GLYCEROL, ... | | Authors: | Ratia, K.M, Xiong, R, Thatcher, G.R. | | Deposit date: | 2021-01-08 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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