7AYH
 
 | | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) | | Descriptor: | 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors.
Molecules, 26, 2021
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8ASA
 | | Crystal structure of AO75L | | Descriptor: | 1,2-ETHANEDIOL, BICINE, CALCIUM ION, ... | | Authors: | Laugeri, M.E, Speciale, I, Gimeno, A, Lin, S, Poveda, A, Lowary, T, Van Etten, J.L, Barbero, J.J, De Castro, C, Tonetti, M, Rojas, A.L. | | Deposit date: | 2022-08-18 | | Release date: | 2023-08-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unveiling the GT114 family: Structural characterization of A075L, a glycosyltransferase from Paramecium bursaria chlorella virus-1 (PBCV-1).
Protein Sci., 33, 2024
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7NOY
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one | | Descriptor: | 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-26 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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6ZGY
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZH0
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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7SNP
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530) | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase p66, p51 RT | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2021-10-28 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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7SO1
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | | Descriptor: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase p66, p51 RT | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2021-10-28 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.727 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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5OHH
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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8W34
 | | HIV-1 intasome core assembled with wild-type integrase, 1F | | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, DNA (5'-D(*AP*CP*TP*GP*CP*TP*AP*GP*AP*GP*AP*TP*TP*TP*TP*CP*CP*AP*C)-3'), DNA (5'-D(P*GP*TP*GP*GP*AP*AP*AP*AP*TP*CP*TP*CP*TP*AP*GP*CP*A)-3'), ... | | Authors: | Li, M, Craigie, R. | | Deposit date: | 2024-02-21 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | HIV-1 Integrase Assembles Multiple Species of Stable Synaptic Complex Intasomes That Are Active for Concerted DNA Integration In vitro.
J.Mol.Biol., 436, 2024
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7AYI
 | | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) | | Descriptor: | 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors.
Molecules, 26, 2021
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9DGI
 | | Cannabinoid receptor 1-Gi complex with novel ligand | | Descriptor: | Cannabinoid receptor 1, methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate | | Authors: | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | | Deposit date: | 2024-09-02 | | Release date: | 2025-04-30 | | Last modified: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.
Nat Commun, 16, 2025
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8I3P
 | | crystal structure of yeast cytosine deaminase mutant yCD-RQ-1/8SAH in complex with (R)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 4-oxidanyl-3,4-dihydro-1H-pyrimidin-2-one, Cytosine deaminase, ... | | Authors: | Qin, M.M, Deng, H.Z, Yao, L.S. | | Deposit date: | 2023-01-17 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | crystal structure of yeast cytosine deaminase mutant yCD-RQ-1/8SAH in complex with (R)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one
To be published
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5YOK
 | | Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657 | | Descriptor: | (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, HIV-1 PROTEASE | | Authors: | Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y. | | Deposit date: | 2017-10-29 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine.
J. Med. Chem., 61, 2018
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1A8G
 | | HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910 | | Descriptor: | HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate | | Authors: | Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A. | | Deposit date: | 1998-03-24 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999
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8PPB
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-3-deoxy-myo-inositol 1,4,6-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-3-deoxy-myo-inositol 1,4,6-trisphosphate, Inositol-trisphosphate 3-kinase A, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PP9
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPA
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-myo-inositol 1,4,6-trisphosphate/AMP-PNP/Mn | | Descriptor: | D-myo-inositol 1,4,6-trisphosphate, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPD
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate, Inositol-trisphosphate 3-kinase A, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPI
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PP8
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn | | Descriptor: | Inositol-trisphosphate 3-kinase A, L-scyllo-inositol 1,2,4-trisphosphate, MANGANESE (II) ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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8PPF
 | | Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg | | Descriptor: | Inositol-trisphosphate 3-kinase A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2023-07-07 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
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5OI8
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5IRB
 | | Structural insight into host cell surface retention of a 1.5-MDa bacterial ice-binding adhesin | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Guo, S, Phippen, S, Campbell, R, Davies, P. | | Deposit date: | 2016-03-12 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a 1.5-MDa adhesin that binds its Antarctic bacterium to diatoms and ice.
Sci Adv, 3, 2017
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4W88
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in complex with a xyloglucan oligosaccharide and TRIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase, ... | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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7QB2
 | | Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-11-18 | | Release date: | 2022-11-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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