7LUT
 
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7TAI
 | | Structure of STEAP2 in complex with ligands | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Wang, L, Chen, K.H, Zhou, M. | | Deposit date: | 2021-12-20 | | Release date: | 2023-01-25 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2.
Elife, 12, 2023
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7ZU4
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8VU9
 | | Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 | | Descriptor: | (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2024-01-29 | | Release date: | 2025-05-07 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Development of enhanced HIV-1 non-nucleoside reverse transcriptase inhibitors with improved resistance and pharmacokinetic profiles.
Sci Adv, 11, 2025
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8K69
 | | Cryo-EM structure of Oryza sativa HKT2;2/1 at 2.3 angstrom | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Wang, X, Shen, X, Qu, Y, Wang, C, Shen, H. | | Deposit date: | 2023-07-25 | | Release date: | 2024-04-03 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.33 Å) | | Cite: | Structural insights into ion selectivity and transport mechanisms of Oryza sativa HKT2;1 and HKT2;2/1 transporters.
Nat.Plants, 10, 2024
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8T52
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8T5A
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8TD9
 | | Structure of PYCR1 complexed with NADH and L-pipecolic acid | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
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6X5S
 | | Human Alpha-1,6-fucosyltransferase (FUT8) bound to GDP and A3'-Asn | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-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, A3'-Asn, Alpha-(1,6)-fucosyltransferase, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2020-05-26 | | Release date: | 2020-10-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Characterizing human alpha-1,6-fucosyltransferase (FUT8) substrate specificity and structural similarities with related fucosyltransferases.
J.Biol.Chem., 295, 2020
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6ZFA
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcIFG, alpha-1,2-mannobiose and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-16 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7R9N
 | | Crystal structure of HPK1 in complex with GNE1858 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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7P2Z
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with cyclosulfamidate 4 | | Descriptor: | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Roig-Zamboni, V, Kok, K, Overkleeft, H, Artola, M, Sulzenbacher, G. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease.
J.Am.Chem.Soc., 144, 2022
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5NPC
 | | Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted alpha Cyclophellitol Cyclosulfate probe ME647 | | Descriptor: | (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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7N3Y
 | | Crystal Structure of Saccharomyces cerevisiae Apn2 Catalytic Domain E59Q/D222N Mutant in Complex with DNA | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CITRIC ACID, ... | | Authors: | Wojtaszek, J.L, Krahn, J, Wallace, B.D, Williams, R.S. | | Deposit date: | 2021-06-02 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Molecular basis for processing of topoisomerase 1-triggered DNA damage by Apn2/APE2.
Cell Rep, 41, 2022
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6ZGW
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-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: | 2024-11-13 | | 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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6ZGV
 | | 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, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, 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: | 2024-11-13 | | 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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7RSZ
 | | HIV-1 gp120 complex with CJF-II-204 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
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8G5X
 | | Structure of the Class II Fructose-1,6-Bisphophatase from Francisella tularensis complexed with native metal cofactor Mn++ and substrate Fructose-1,6-Bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, GLYCEROL, ... | | Authors: | Abad-Zapatero, C, Selezneva, A.I. | | Deposit date: | 2023-02-14 | | Release date: | 2023-06-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | New structures of Class II Fructose-1,6-Bisphosphatase from Francisella tularensis provide a framework for a novel catalytic mechanism for the entire class.
Plos One, 18, 2023
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5MWL
 | | INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE 2-KINASE FROM M. MUSCULUS IN COMPLEX WITH ATP and IP5 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-pentakisphosphate 2-kinase, MAGNESIUM ION, ... | | Authors: | Franco-Echevarria, E, Sanz-Aparicio, J, Gonzalez, B. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
J. Biol. Chem., 292, 2017
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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7RJ7
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6YV4
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | | Deposit date: | 2020-04-27 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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9B2H
 | | HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | | Descriptor: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2024-03-15 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
Org.Biomol.Chem., 22, 2024
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8S9Q
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