8DEA
 
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6C0J
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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6C0L
 | | Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | | Deposit date: | 2018-01-01 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
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8VZ9
 | | Crystal structure of mouse MAIT M2A TCR-MR1-5-OP-RU complex | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Ciacchi, L, Rossjohn, J, Awad, W. | | Deposit date: | 2024-02-11 | | Release date: | 2024-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Mouse mucosal-associated invariant T cell receptor recognition of MR1 presenting the vitamin B metabolite, 5-(2-oxopropylideneamino)-6-d-ribitylaminouracil.
J.Biol.Chem., 300, 2024
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5W1Q
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8WWW
 | | Crystal structure of the adenylation domain of SyAstC | | Descriptor: | Carrier domain-containing protein, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Li, Z, Zhu, Z, Zhu, D, Shen, Y. | | Deposit date: | 2023-10-27 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Functional Application of the Single-Module NRPS-like d-Alanyltransferase in Maytansinol Biosynthesis
Acs Catalysis, 14, 2024
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7T2X
 | | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2-chloro-4-((4-hydroxybenzyl)amino)-5-phenylthieno[2,3-d]pyrimidin-6-ol and GRIP Peptide | | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate | | Authors: | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Wilson, T.M, Fanning, S.W. | | Deposit date: | 2021-12-06 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core.
Acs Med.Chem.Lett., 13, 2022
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2MZK
 | | The solution structure of the Magnesium-bound Conantokin RLB | | Descriptor: | Conantokin-R1-B | | Authors: | Kunda, S, Yuan, Y, Balsara, R.D, Zajicek, J, Castellino, F.J. | | Deposit date: | 2015-02-14 | | Release date: | 2015-06-17 | | Last modified: | 2015-08-05 | | Method: | SOLUTION NMR | | Cite: | Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors.
J.Biol.Chem., 290, 2015
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2MYZ
 | | The Solution Structure of the Magnesium-bound Conantokin-R1B Mutant | | Descriptor: | Conantokin-R1-B | | Authors: | Kunda, S, Yuan, Y, Balsara, R.D, Zajicek, J, Castellino, F.J. | | Deposit date: | 2015-02-04 | | Release date: | 2015-06-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors.
J.Biol.Chem., 290, 2015
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4X9U
 | | Crystal structure of the kiwifruit allergen Act d 5 | | Descriptor: | Kiwellin | | Authors: | Offermann, L.R, Perdue, M.L, Giangrieco, I, Tamburrini, M, Ciardiello, M.A, Chruszcz, M. | | Deposit date: | 2014-12-11 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Elusive Structural, Functional, and Immunological Features of Act d 5, the Green Kiwifruit Kiwellin.
J.Agric.Food Chem., 63, 2015
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5L2F
 | | High Resolution Structure of Acinetobacter baumannii beta-lactamase OXA-51 I129L/K83D bound to doripenem | | Descriptor: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, ACETATE ION, Beta-lactamase, ... | | Authors: | June, C.M, Powers, R.A, Leonard, D.A, Muckenthaler, T. | | Deposit date: | 2016-08-01 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The structure of a doripenem-bound OXA-51 class D beta-lactamase variant with enhanced carbapenemase activity.
Protein Sci., 25, 2016
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2MZL
 | | The Solution Structure of the Magnesium-bound Conantokin-G Mutant | | Descriptor: | Conantokin-R1-B | | Authors: | Kunda, S, Yuan, Y, Balsara, R.D, Zajicek, J, Castellino, F.J. | | Deposit date: | 2015-02-14 | | Release date: | 2015-06-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors.
J.Biol.Chem., 290, 2015
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2MZM
 | | The Solution Structure of the Magnesium-bound Conantokin-G | | Descriptor: | Conantokin-R1-B | | Authors: | Kunda, S, Yuan, Y, Balsara, R.D, Zajicek, J, Castellino, F.J. | | Deposit date: | 2015-02-14 | | Release date: | 2015-06-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors.
J.Biol.Chem., 290, 2015
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5EYH
 | | Crystal Structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ at pH 7.0 | | Descriptor: | CALCIUM ION, GLYCEROL, Inositol monophosphatase, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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6R9S
 | | Human Cyclophilin D in complex with bicyclic fragment | | Descriptor: | (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol, PENTAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-04 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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5EYG
 | | Crystal structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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7QDI
 | | Structure of octameric left-handed 310-helix bundle: D-310HD | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Kumar, P, Paterson, N.G, Woolfson, D.N. | | Deposit date: | 2021-11-27 | | Release date: | 2022-04-27 | | Last modified: | 2022-07-27 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | De novo design of discrete, stable 3 10 -helix peptide assemblies.
Nature, 607, 2022
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6EHK
 | | The crystal structure of CK2alpha in complex with CAM4712 and compound 37 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine, 2-hydroxy-5-methylbenzoic acid, ACETATE ION, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-13 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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6EHU
 | | The crystal structure of CK2alpha in complex with compound 32 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-15 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
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6ZIS
 | | Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, TETRAETHYLENE GLYCOL, ... | | Authors: | Southall, S.M. | | Deposit date: | 2020-06-26 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine.
J.Med.Chem., 63, 2020
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6ZHO
 | | Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | | Authors: | Southall, S.M. | | Deposit date: | 2020-06-23 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine.
J.Med.Chem., 63, 2020
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7MES
 | | Structure of ALDH4A1 complexed with trans-4-Hydroxy-D-proline | | Descriptor: | (4S)-4-hydroxy-D-proline, DI(HYDROXYETHYL)ETHER, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | | Authors: | Bogner, A.N, Stiers, K.M, Tanner, J.J. | | Deposit date: | 2021-04-07 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structural basis for the stereospecific inhibition of the dual proline/hydroxyproline catabolic enzyme ALDH4A1 by trans-4-hydroxy-L-proline.
Protein Sci., 30, 2021
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5CCS
 | | Human Cyclophilin D Complexed with Inhibitor | | Descriptor: | 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | Deposit date: | 2015-07-02 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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5COM
 | | Crystal structure of Uncharacterized Protein Q187F5 from Clostridium difficile 630 | | Descriptor: | D(-)-TARTARIC ACID, Putative conjugative transposon protein Tn1549-like, CTn5-Orf2, ... | | Authors: | Taylor, J.D, Taylor, G, Matthews, S.J. | | Deposit date: | 2015-07-20 | | Release date: | 2016-02-03 | | Last modified: | 2016-03-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structures of the DfsB Protein Family Suggest a Cationic, Helical Sibling Lethal Factor Peptide.
J.Mol.Biol., 428, 2016
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6ZE6
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-nitrocatechol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-NITROCATECHOL, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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