6ITO
 
 | | Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate | | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Zhong, W, Cai, Q, El Sahili, A, Mu, Y, Lescar, J, Dedon, P.C. | | Deposit date: | 2018-11-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis.
J.Mol.Biol., 431, 2019
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6GR8
 | | Human AURKC INCENP complex bound to BRD-7880 | | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase C, Inner centromere protein | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | AURKC INCENP complex bound to BRD-7880
To Be Published
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7RJ9
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8PO3
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6IV4
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6DVM
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with DDK-122 | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide, ... | | Authors: | Porter, N.J, Christianson, D.W. | | Deposit date: | 2018-06-24 | | Release date: | 2018-08-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity.
J. Med. Chem., 61, 2018
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6IVR
 | | Crystal structure of a membrane protein W16A | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations.
Commun Biol, 2, 2019
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6GRT
 | | Paired immunoglobulin-like receptor B (PirB) or Leukocyte immunoglobulin-like receptor subfamily B member 3 (LILRB3) full extracellular domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Paired immunoglobulin-like receptor B, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vlieg, H.C, Huizinga, E.G, Janssen, B.J.C. | | Deposit date: | 2018-06-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4.504 Å) | | Cite: | Structure and flexibility of the extracellular region of the PirB receptor.
J.Biol.Chem., 294, 2019
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7LZT
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b | | Descriptor: | (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)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)methoxy)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 (1.55 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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6IV1
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6DVO
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat | | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide, Hdac6 protein, ... | | Authors: | Porter, N.J, Christianson, D.W. | | Deposit date: | 2018-06-24 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity.
J. Med. Chem., 61, 2018
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6GOU
 | | Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I | | Descriptor: | (3~{S})-3-[2,6-bis(fluoranyl)phenyl]-~{N}-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide, Alkyldihydroxyacetonephosphate synthase, peroxisomal, ... | | Authors: | Mattevi, A, Piano, V. | | Deposit date: | 2018-06-04 | | Release date: | 2019-01-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Development of alkyl glycerone phosphate synthase inhibitors: Structure-activity relationship and effects on ether lipids and epithelial-mesenchymal transition in cancer cells.
Eur J Med Chem, 163, 2018
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5FFI
 | | [2Fe:2S] ferredoxin FeSII from Azotobacter vinelandii | | Descriptor: | Dimeric (2Fe-2S) protein, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Schlesier, J, Rohde, M, Gerhardt, S, Einsle, O. | | Deposit date: | 2015-12-18 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | A Conformational Switch Triggers Nitrogenase Protection from Oxygen Damage by Shethna Protein II (FeSII).
J.Am.Chem.Soc., 138, 2016
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7LZX
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c | | Descriptor: | (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)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 (1.65 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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8B74
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6GRB
 | | eukaryotic junction-resolving enzyme GEN-1 binding with Potassium | | Descriptor: | DNA (5'-D(*TP*AP*CP*CP*CP*AP*CP*CP*AP*CP*CP*GP*CP*TP*CP*A)-3'), DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*T)-3'), MAGNESIUM ION, ... | | Authors: | Lilley, D.M.J, Liu, Y, Freeman, D.J. | | Deposit date: | 2018-06-11 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1.
Nucleic Acids Res., 46, 2018
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7RHB
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5FG6
 | | Crystal structure of the bromodomain of human BRD1 (BRPF2) in complex with OF-1 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide, Bromodomain-containing protein 1, ... | | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Savitsky, P, Chaikuad, A, Fedorov, O, Nunez-Alonso, G, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Knapp, S. | | Deposit date: | 2015-12-20 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structure of the bromodomain of human BRD1 (BRPF2) in complex with OF-1 chemical probe
To Be Published
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8B7P
 | | Crystal structure of an AA9 LPMO from Aspergillus nidulans, AnLPMOC | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Endo-beta-1,4-glucanase D | | Authors: | Males, A, Rafael Fanchini Terrasan, C, Davies, G.J, Walton, P.H. | | Deposit date: | 2022-09-30 | | Release date: | 2023-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Characterisation of lytic polysaccharide monooxygenases from Aspergillus nidulans
To Be Published
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8PF2
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7R0T
 | | Crystal structure of exonuclease ExnV1 | | Descriptor: | CHLORIDE ION, Exonuclease ExnV1, MAGNESIUM ION, ... | | Authors: | Welin, M, Svensson, A, Hakansson, M, Al-Karadaghi, S, Jasilionis, A, Linares-Pasten, J.A, Wang, L, Nordberg Karlsson, E, Ahlqvist, J. | | Deposit date: | 2022-02-02 | | Release date: | 2022-11-02 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.194 Å) | | Cite: | Crystal structure of DNA polymerase I from Thermus phage G20c.
Acta Crystallogr D Struct Biol, 78, 2022
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6DOC
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7LZU
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b | | Descriptor: | (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)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)ethoxy)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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5WBC
 | | Designed Artificial Cupredoxins - WT | | Descriptor: | ACETATE ION, GLYCEROL, Streptavidin, ... | | Authors: | Mann, S.I, Heinisch, T, Weitz, A.C, Hendrich, M.R, Ward, T.R, Borovik, A.S. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Modular Artificial Cupredoxins.
J. Am. Chem. Soc., 138, 2016
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5FWT
 | | Wnt modulator Kremen crystal form I at 2.10A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, KREMEN PROTEIN 1, ... | | Authors: | Zebisch, M, Jackson, V.A, Jones, E.Y. | | Deposit date: | 2016-02-21 | | Release date: | 2016-07-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the Dual-Mode Wnt Regulator Kremen1 and Insight Into Ternary Complex Formation with Lrp6 and Dickkopf
Structure, 24, 2016
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