7U2T
 
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8D8A
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6A4N
 | | HEWL crystals soaked in 2.5M GuHCl for 8 minutes | | Descriptor: | CHLORIDE ION, GLYCEROL, GUANIDINE, ... | | Authors: | Tushar, R, Kini, R.M, Koh, C.Y, Hosur, M.V. | | Deposit date: | 2018-06-20 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | X-ray crystallographic analysis of time-dependent binding of guanidine hydrochloride to HEWL: First steps during protein unfolding.
Int. J. Biol. Macromol., 122, 2019
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7LZN
 | | DHP B in complex with 2,4-Dichlorophenol substrate | | Descriptor: | 2,4-dichlorophenol, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase
To Be Published
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7U36
 | | Crystal structure of human GSK3B in complex with ARN1484 | | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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6KH9
 | | Solution structure of bovine insulin amyloid intermediate-1 | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Ratha, B.N, Kar, R.K, Brender, J.B, Bhunia, A. | | Deposit date: | 2019-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2020-11-18 | | Method: | SOLUTION NMR | | Cite: | High-resolution structure of a partially folded insulin aggregation intermediate.
Proteins, 88, 2020
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8D1S
 | | Crystal structure of Plasmodium falciparum GRP78 in complex with Toyocamycin | | Descriptor: | 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Chaperone DnaK, SULFATE ION | | Authors: | Mrozek, A, Chen, Y, Antoshchenko, T, Park, H.W. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A non-traditional crystal-based compound screening method targeting the ATP binding site of Plasmodium falciparum GRP78 for identification of novel nucleoside analogues.
Front Mol Biosci, 9, 2022
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7U2Z
 | | Crystal structure of human GSK3B in complex with G12 | | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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8D8G
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7U31
 | | Crystal structure of human GSK3B in complex with G5 | | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U2Q
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8D5X
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6K9J
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8D7A
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8JNC
 | | Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-maltophilin | | Descriptor: | (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone, Cytochrome P450, FORMIC ACID, ... | | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | | Deposit date: | 2023-06-06 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6A8G
 | | The crystal structure of muPAin-1-IG in complex with muPA-SPD at pH8.5 | | Descriptor: | PHOSPHATE ION, Urokinase-type plasminogen activator chain B, muPAin-1-IG | | Authors: | Wang, D, Yang, Y.S, Jiang, L.G, Huang, M.D, Li, J.Y, Andreasen, P.A, Xu, P, Chen, Z. | | Deposit date: | 2018-07-08 | | Release date: | 2019-02-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides.
J.Med.Chem., 62, 2019
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8D8D
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7U33
 | | Crystal structure of human GSK3B in complex with ARN9133 | | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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6KAP
 | | Carbonmonoxy human hemoglobin C in the R quaternary structure at 95 K: Light | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | | Deposit date: | 2019-06-23 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Direct observation of ligand migration within human hemoglobin at work.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7M0H
 | | DHP B in complex with 4-chlorophenol ligand | | Descriptor: | 4-chlorophenol, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase
To Be Published
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7M0F
 | | DHP B in complex with 4-bromophenol ligand | | Descriptor: | 4-BROMOPHENOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase
To Be Published
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8D60
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6A7S
 | | Ca2+-independent C-type lectin SPL-2 from Saxidomus purpuratus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, CALCIUM ION, ... | | Authors: | Unno, H, Hatakeyama, T. | | Deposit date: | 2018-07-04 | | Release date: | 2019-03-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel Ca2+-independent carbohydrate recognition of the C-type lectins, SPL-1 and SPL-2, from the bivalve Saxidomus purpuratus.
Protein Sci., 28, 2019
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7LDY
 | | HIV-1 Protease WT (NL4-3) in Complex with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, 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 (1.984 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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6KAT
 | | Carbonmonoxy human hemoglobin A in the R2 quaternary structure at 95 K: Light | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | | Deposit date: | 2019-06-24 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Direct observation of ligand migration within human hemoglobin at work.
Proc.Natl.Acad.Sci.USA, 117, 2020
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