8AV9
 
 | | INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1 | | Descriptor: | (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2022-08-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7LKV
 | | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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6C6W
 | | Structure of a Complex Between Thaumatin and Thioflavin T | | Descriptor: | 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, L(+)-TARTARIC ACID, Thaumatin I | | Authors: | McPherson, A. | | Deposit date: | 2018-01-19 | | Release date: | 2018-02-07 | | Last modified: | 2018-09-19 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Investigation into the binding of dyes within protein crystals.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6YN2
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7QAQ
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8SKB
 | | Crystal Structure of GDP-mannose 3,5 epimerase de Myrciaria dubia in complex with NAD | | Descriptor: | GDP-mannose 3,5 epimerase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Santillan, J.A.V, Cabrejos, D.A.L, Pereira, H.M, Gomez, J.C.C, Garratt, R.C. | | Deposit date: | 2023-04-19 | | Release date: | 2024-03-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural insights into the Smirnoff-Wheeler pathway for vitamin C production in the Amazon fruit camu-camu.
J.Exp.Bot., 75, 2024
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7LKU
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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6YM3
 | | Crystal structure of Compound 1 with PIP4K2A | | Descriptor: | (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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7LL8
 | | D-Protein RFX-V1 Bound to the VEGFR1 Domain 2 Site on VEGF-A | | Descriptor: | Isoform L-VEGF189 of Vascular endothelial growth factor A, RFX-V1 | | Authors: | Marinec, P.S, Landgraf, K.E, Uppalapati, M, Chen, G, Xie, D, Jiang, Q, Zhao, Y, Petriello, A, Deshayes, K, Kent, S.B.H, Ault-Riche, D, Sidhu, S.S. | | Deposit date: | 2021-02-03 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | A Non-immunogenic Bivalent d-Protein Potently Inhibits Retinal Vascularization and Tumor Growth.
Acs Chem.Biol., 16, 2021
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5HGE
 | | Filamentous Assembly of Green Fluorescent Protein Supported by a C-terminal fusion of 18-residues, viewed in space group P212121 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Green fluorescent protein | | Authors: | Sawaya, M.R, Heller, D.M, McPartland, L, Hochschild, A, Eisenberg, D.S. | | Deposit date: | 2016-01-08 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.863 Å) | | Cite: | Green Fluorescent Protein Fusion that Self Assembles as Polar Filaments
to be published
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6JJ4
 | | Crystal structure of OsHXK6-apo form | | Descriptor: | Hexokinase-6 | | Authors: | He, C, Wei, P, Chen, J, Wang, H, Wan, Y, Zhou, J, Zhu, Y, Huang, W, Yin, L. | | Deposit date: | 2019-02-25 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of OsHXK6-apo
To Be Published
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6G4R
 | | Corynebacterium glutamicum OxyR C206S mutant, H2O2-bound | | Descriptor: | 1,2-ETHANEDIOL, HYDROGEN PEROXIDE, Hydrogen peroxide-inducible genes activator, ... | | Authors: | Young, D.R, Pedre, B.P, Messens, J.M. | | Deposit date: | 2018-03-28 | | Release date: | 2018-12-05 | | Last modified: | 2018-12-19 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural snapshots of OxyR reveal the peroxidatic mechanism of H2O2sensing.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6JJ9
 | | Crystal structure of OsHXK6-Glc-ATP-Mg2+ complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Hexokinase-6, MAGNESIUM ION, ... | | Authors: | He, C, Wei, P, Chen, J, Wang, H, Wan, Y, Zhou, J, Zhu, Y, Huang, W, Yin, L. | | Deposit date: | 2019-02-25 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of OsHXK6-Glc-ATP-Mg2+ complex
To Be Published
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5UX5
 | | Structure of Proline Utilization A (PutA) from Corynebacterium freiburgense | | Descriptor: | BIFUNCTIONAL PROTEIN Proline utilization A (PutA), FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Tanner, J.J. | | Deposit date: | 2017-02-22 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and characterization of a class 3B proline utilization A: Ligand-induced dimerization and importance of the C-terminal domain for catalysis.
J. Biol. Chem., 292, 2017
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6YM4
 | | Crystal structure of BAY-297 with PIP4K2A | | Descriptor: | (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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5HGM
 | | Hexameric HIV-1 CA in complex with dATP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Capsid protein P24 | | Authors: | Jacques, D.A, James, L.C. | | Deposit date: | 2016-01-08 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | HIV-1 uses dynamic capsid pores to import nucleotides and fuel encapsidated DNA synthesis.
Nature, 536, 2016
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8SD8
 | | Carbonic anhydrase II radiation damage RT 91-120 | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, Mckenna, R. | | Deposit date: | 2023-04-06 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
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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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6C7N
 | | Monoclinic form of malic enzyme from sorghum at 2 angstroms resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Malic enzyme, ... | | Authors: | Trajtenberg, F, Alvarez, C, Buschiazzo, A. | | Deposit date: | 2018-01-23 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular adaptations of NADP-malic enzyme for its function in C4photosynthesis in grasses.
Nat.Plants, 5, 2019
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7QU8
 | | ADGRG3/GPR97 Extracellular Region | | Descriptor: | Adhesion G protein-coupled receptor G3 | | Authors: | Zheng-Gerard, C, Chu, T.Y, El Omari, K, Lin, H.H, Seiradake, E. | | Deposit date: | 2022-01-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | GPR97-mediated PAR2 transactivation via a mPR3-associated macromolecular complex induces inflammatory activation of human neutrophils
Nat Commun, 2022
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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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8AIB
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6FNH
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712 | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-02-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.379 Å) | | Cite: | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
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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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7LL9
 | | D-Protein RFX-V2 Bound to the VEGFR1 Domain 3 Site on VEGF-A | | Descriptor: | Isoform L-VEGF189 of Vascular endothelial growth factor A, RFX-V2 | | Authors: | Marinec, P.S, Landgraf, K.E, Uppalapati, M, Chen, G, Xie, D, Jiang, Q, Zhao, Y, Petriello, A, Deshayes, K, Kent, S.B.H, Ault-Riche, D, Sidhu, S.S. | | Deposit date: | 2021-02-03 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Non-immunogenic Bivalent d-Protein Potently Inhibits Retinal Vascularization and Tumor Growth.
Acs Chem.Biol., 16, 2021
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