4Y6S
 
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC134, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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6Q91
 | | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, 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: | 2018-12-17 | | Release date: | 2019-01-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide
To Be Published
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3DYA
 | | HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1 | | Descriptor: | 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT | | Authors: | Harris, S.F, Villasenor, A. | | Deposit date: | 2008-07-25 | | Release date: | 2008-11-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
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8W13
 | | Crystal structure of MYST acetyltransferase domain in complex with N-(1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)-2-methoxybenzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Histone acetyltransferase KAT8, ... | | Authors: | Chen, C, Dou, Y, Wang, M, Xu, C, Buesking, A. | | Deposit date: | 2024-02-15 | | Release date: | 2024-09-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Identification of triazolyl KAT6 inhibitors via a templated fragment approach.
Bioorg.Med.Chem.Lett., 113, 2024
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5M99
 | | Functional Characterization and Crystal Structure of Thermostable Amylase from Thermotoga petrophila, reveals High Thermostability and an Archaic form of Dimerization | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha-amylase, ... | | Authors: | Hameed, U, Price, I, Mirza, O.A. | | Deposit date: | 2016-11-01 | | Release date: | 2017-07-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Functional characterization and crystal structure of thermostable amylase from Thermotoga petrophila, reveals high thermostability and an unusual form of dimerization.
Biochim. Biophys. Acta, 1865, 2017
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5J8L
 | | Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy L-tagatose, using a crystal grown in microgravity | | Descriptor: | 1-deoxy-L-tagatose, 1-deoxy-beta-L-tagatopyranose, D-tagatose 3-epimerase, ... | | Authors: | Yoshida, H, Yoshihara, A, Izumori, K, Kamitori, S. | | Deposit date: | 2016-04-08 | | Release date: | 2016-04-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
Appl. Microbiol. Biotechnol., 100, 2016
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6SVQ
 | | Crystal structure of human GFAT-1 G461E after UDP-GlcNAc soaking | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate-aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-09-18 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.717 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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9GBS
 | | Human Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor- SG18 | | Descriptor: | (2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gregory, K.S, Cozier, G.E, Acharya, K.R. | | Deposit date: | 2024-07-31 | | Release date: | 2025-01-22 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular basis of human angiotensin-1 converting enzyme inhibition by a series of diprolyl-derived compounds.
Febs J., 292, 2025
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4YEO
 | | Triclinic HEWL co-crystallised with cisplatin, studied at a data collection temperature of 150K - new refinement | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cisplatin, ... | | Authors: | Shabalin, I.G, Dauter, Z, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2015-02-24 | | Release date: | 2015-03-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin.
Acta Crystallogr.,Sect.D, 71, 2015
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7AS6
 | | 2.0 angstrom structure of plant Extended Synaptotagmin 1, C2A domain | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Benavente, J.L, Albert, A. | | Deposit date: | 2020-10-27 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites.
Life Sci Alliance, 4, 2021
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6A6G
 | | Crystal structure of thermostable FiSufS-SufU complex from thermophilic Fervidobacterium Islandicum AW-1 | | Descriptor: | Cysteine desulfurase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Dhanasingh, I, Jin, H.S, Lee, D.W, Lee, S.H. | | Deposit date: | 2018-06-27 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The sulfur formation system mediating extracellular cysteine-cystine recycling in Fervidobacterium islandicum AW-1 is associated with keratin degradation.
Microb Biotechnol, 2020
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6QAT
 | | Crystal structure of ULK2 in complexed with hesperadin | | Descriptor: | N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide, Serine/threonine-protein kinase ULK2 | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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6PTP
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | | Authors: | Kovalevsky, A, Das, A. | | Deposit date: | 2019-07-16 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
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3EGG
 | | Crystal structure of a complex between Protein Phosphatase 1 alpha (PP1) and the PP1 binding and PDZ domains of Spinophilin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Ragusa, M.J, Page, R, Peti, W. | | Deposit date: | 2008-09-10 | | Release date: | 2010-03-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Spinophilin directs protein phosphatase 1 specificity by blocking substrate binding sites.
Nat.Struct.Mol.Biol., 17, 2010
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3E97
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8CD0
 | | Human heparan sulfate N-deacetylase-N-sulfotransferase 1 in complex with calcium, 3'-phosphoadenosine-5'-phosphosulfate, and nanobody nAb7 (composite map and model) | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 1, CALCIUM ION, ... | | Authors: | Mycroft-West, C.J, Wu, L. | | Deposit date: | 2023-01-29 | | Release date: | 2024-02-07 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.42 Å) | | Cite: | Structural and mechanistic characterization of bifunctional heparan sulfate N-deacetylase-N-sulfotransferase 1.
Nat Commun, 15, 2024
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3E7A
 | | Crystal Structure of Protein Phosphatase-1 Bound to the natural toxin Nodularin-R | | Descriptor: | AZIDE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Kelker, M.S, Page, R, Peti, W. | | Deposit date: | 2008-08-18 | | Release date: | 2008-11-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structures of protein phosphatase-1 bound to nodularin-R and tautomycin: a novel scaffold for structure-based drug design of serine/threonine phosphatase inhibitors
J.Mol.Biol., 385, 2009
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6QGK
 | | Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | | Deposit date: | 2019-01-11 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
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8CCY
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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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6NE5
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3EM3
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7MOZ
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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3EL5
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