7QRC
 
 | | X-ray structure of Trypanosoma cruzi PEX14 in complex with a PEX5-PEX14 PPI inhibitor | | Descriptor: | GLYCEROL, Peroxin-14, ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide | | Authors: | Napolitano, V, Popowicz, G.M, Dawidowski, M, Dubin, G. | | Deposit date: | 2022-01-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
Eur.J.Med.Chem., 243, 2022
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7Q9L
 | | Transthyretin complexed with (E)-4-(2-(naphthalen-1-yl)vinyl)benzene-1,2-diol | | Descriptor: | 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol, GLYCEROL, SODIUM ION, ... | | Authors: | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | | Deposit date: | 2021-11-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands.
Acs Chem Neurosci, 14, 2023
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7Q9O
 | | Complex of Transthyretin with resveratrol exhibits multiple binding modes | | Descriptor: | GLYCEROL, RESVERATROL, SODIUM ION, ... | | Authors: | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | | Deposit date: | 2021-11-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands.
Acs Chem Neurosci, 14, 2023
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7QXR
 | | Azacoelenterazine-bound Renilla-type luciferase (AncFT) | | Descriptor: | 3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT) | | Authors: | Marek, M, Schenkmayerova, A, Janin, Y.L. | | Deposit date: | 2022-01-27 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Catalytic mechanism for Renilla-type luciferases
Nat Catal, 2023
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7QXQ
 | | Coelenteramide-bound Renilla-type luciferase (AncFT) | | Descriptor: | Fragment transplantation onto hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT), N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE | | Authors: | Marek, M, Schenkmayerova, A. | | Deposit date: | 2022-01-27 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Catalytic mechanism for Renilla-type luciferases
Nat Catal, 2023
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7QUX
 | | Crystal structure of P7C8 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2022-01-19 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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7QOX
 | | Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI.
J Thromb Haemost, 17, 2019
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7QOT
 | | Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa heavy chain, Kininogen-1 light chain, ... | | Authors: | Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J. | | Deposit date: | 2021-12-28 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI.
J Thromb Haemost, 17, 2019
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3WS3
 | | Crystal Structure of H-2D in complex with an insulin derived peptide | | Descriptor: | Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ... | | Authors: | Kumar, P.R, Mukherjee, G, Samanta, D, DiLorenzo, T.P, Almo, S.C, Immune Function Network, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-02-28 | | Release date: | 2014-03-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.335 Å) | | Cite: | Compensatory mechanisms allow undersized anchor-deficient class I MHC ligands to mediate pathogenic autoreactive T cell responses
J. Immunol., 193, 2014
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6ZL7
 | | CRYSTAL STRUCTURE OF C173S MUTATION IN THE PMGL2 ESTERASE FROM PERMAFROST METAGENOMIC LIBRARY | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, MAGNESIUM ION, PMGL2 | | Authors: | Goryaynova, D.A, Boyko, K.M, Nikolaeva, A.Y, Korzhenevskiy, D.A, Kryukova, M.V, Petrovskaya, L.E, Novototskaya-Vlasova, K.A, Rivkina, E.M, Dolgikh, D.A, Kirpichnikov, M.P, Popov, V.O. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | CRYSTAL STRUCTURE OF C173S MUTATION IN THE PMGL2 ESTERASE FROM PERMAFROST METAGENOMIC LIBRARY
To Be Published
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7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7QXV
 | | Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica | | Descriptor: | DI(HYDROXYETHYL)ETHER, Hemin transport protein | | Authors: | Barker, P.D, Keith, A, Brear, P, Wales, D. | | Deposit date: | 2022-01-27 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica
To Be Published
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7Q98
 | | MHC Class I A02 Allele presenting NLSALGIFST | | Descriptor: | 1,2-ETHANEDIOL, ASN-LEU-SER-ALA-LEU-GLY-ILE-PHE-SER-THR, Beta-2-microglobulin, ... | | Authors: | Rizkallah, P.J, Sewell, A.K. | | Deposit date: | 2021-11-12 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy.
Cell, 186, 2023
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6E6Q
 | | 1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | | Deposit date: | 2018-07-25 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.
Biochemistry, 57, 2018
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6EB7
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6Z1X
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6Z0K
 | | Crystal structure of laccase from Pediococcus acidilactici Pp5930 (Hepes pH 7.5) | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, Putative multicopper oxidase mco | | Authors: | Casino, P, Huesa, J, Pardo, I. | | Deposit date: | 2020-05-09 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analysis and biochemical properties of laccase enzymes from two Pediococcus species.
Microb Biotechnol, 14, 2021
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6Z0J
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6EDI
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6E6R
 | | 1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M. | | Deposit date: | 2018-07-25 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.
Biochemistry, 57, 2018
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6Z15
 | | Human wtSTING in complex with 3',3'-c-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of interferon protein | | Authors: | Boura, E, Smola, M. | | Deposit date: | 2020-05-12 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZHV
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6YYK
 | | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6YYF
 | | Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 5-chloranyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6YV5
 | | Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus | | Descriptor: | SODIUM ION, Serine protease | | Authors: | Rangel Pereira, M.R, Brear, P, Knyphausen, P, Jermutus, L, Hollfelder, F. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of Serine protease SplB N3Q/S154R from Staphylococcus aureus
To Be Published
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