3ORK
 
 | | Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 2) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | | Authors: | Echols, N, Lombana, T.N, Thomsen, N.D, Ng, H.-L, Alber, T, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-09-07 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Allosteric activation mechanism of the Mycobacterium tuberculosis receptor Ser/Thr kinase, PknB
Structure, 18, 2010
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3NGB
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6BVQ
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase N27A from Cupriavidus metallidurans in complex with 4-Cl-3-HAA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, 4-CHLORO-3-HYDROXYANTHRANILIC ACID, ... | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2017-12-13 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.084 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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6CHK
 | | Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound TRIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, SODIUM ION, ... | | Authors: | Patskovsky, Y, Toro, R, Shabalin, I.G, Kowiel, M, Porebski, P.J, Minor, W, Jaskolski, M, Bhosle, R, Al Obaidi, N, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative, E.F.I. | | Deposit date: | 2018-02-22 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Automatic recognition of ligands in electron density by machine learning.
Bioinformatics, 35, 2019
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6BVP
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase N27A from Cupriavidus metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2017-12-13 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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4JWJ
 | | Crystal structure of scTrm10(84)-SAH complex | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Yan, W, Shao, Z. | | Deposit date: | 2013-03-27 | | Release date: | 2013-10-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of tRNA m1G9 methyltransferase Trm10: insight into the catalytic mechanism and recognition of tRNA substrate.
Nucleic Acids Res., 42, 2014
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6CI6
 | | Crystal structure of equine serum albumin in complex with nabumetone | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Serum albumin, ... | | Authors: | Venkataramany, B.S, Czub, M.P, Shabalin, I.G, Handing, K.B, Steen, E.H, Cooper, D.R, Joachimiak, A, Satchell, K.J.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 2020
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6BSV
 | | Crystal structure of Xyloglucan Xylosyltransferase binary form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, NITRATE ION, ... | | Authors: | Zabotina, O.A, Culbertson, A.T, Ehrlich, J.J, Choe, J, Honzatko, R.B. | | Deposit date: | 2017-12-04 | | Release date: | 2018-05-23 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (2.433 Å) | | Cite: | Structure of xyloglucan xylosyltransferase 1 reveals simple steric rules that define biological patterns of xyloglucan polymers.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6BVR
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142A from Cupriavidus metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2017-12-13 | | Release date: | 2018-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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8OKL
 | | Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKM
 | | Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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8OKK
 | | Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-03-28 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.
Eur.J.Med.Chem., 253, 2023
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6D62
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans in complex with 3-HAA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-HYDROXYANTHRANILIC ACID, 3-hydroxyanthranilate 3,4-dioxygenase, ... | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2018-04-19 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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3MMO
 | | Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase in complex with cyanide | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Trofimov, A.A, Polyakov, K.M, Boyko, K.M, Tikhonova, T.V, Lamzin, V.S, Bourenkov, G.P, Popov, V.O. | | Deposit date: | 2010-04-20 | | Release date: | 2010-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of complexes of octahaem cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens with sulfite and cyanide.
Acta Crystallogr.,Sect.D, 66, 2010
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7CB7
 | | 1.7A resolution structure of SARS-CoV-2 main protease (Mpro) in complex with broad-spectrum coronavirus protease inhibitor GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chou, Y.Z, Chen, Y, Hung, M.C. | | Deposit date: | 2020-06-10 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug.
Am J Cancer Res, 10, 2020
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6B51
 | | Schistosoma haematobium (Blood Fluke) Sulfotransferase, Y54F Mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase | | Authors: | Taylor, A.B. | | Deposit date: | 2017-09-27 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?
Int.J.Parasitol., 2020
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5HAT
 | | Structure function studies of R. palustris RubisCO (S59F/M331A mutant; CABP-bound) | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, Ribulose bisphosphate carboxylase | | Authors: | Arbing, M.A, Leong, J.G, Cascio, D, Varaljay, V.A, Satagopan, S, North, J.A, Tabita, F.R. | | Deposit date: | 2015-12-30 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure function studies of R. palustris RubisCO.
To Be Published
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6D60
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2018-04-19 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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7M02
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | | Descriptor: | (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZV
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZW
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | | Descriptor: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZZ
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M03
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | | Descriptor: | (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7LZY
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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7M01
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
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