7OOK
 
 | | Bacteriophage PRD1 Major Capsid Protein P3 in complex with CPZ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine, CHLORIDE ION, ... | | Authors: | Duyvesteyn, H.M.E, Peccati, F, Martinez-Castillo, A, Jimenez-Oses, G, Oksanen, H.M, Stuart, D.I, Abrescia, N.G.A. | | Deposit date: | 2021-05-27 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Bacteriophage PRD1 as a nanoscaffold for drug loading
Nanoscale, 13, 2021
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9BBB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2024-04-05 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
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9CHQ
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9CHR
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9C54
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9CHP
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7O5R
 | | Crystal structure of holo-SwHPA-Mn (hydroxyketoacid aldolase) from Sphingomonas wittichii RW1 | | Descriptor: | BROMIDE ION, MANGANESE (II) ION, POTASSIUM ION, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-09 | | Release date: | 2022-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7O9R
 | | Crystal structure of holo-H44A mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1 | | Descriptor: | BROMIDE ION, DI(HYDROXYETHYL)ETHER, HpcH/HpaI aldolase, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-16 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7O87
 | | Crystal structure of holo-F210W mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1 in complex with hydroxypyruvate | | Descriptor: | 3-HYDROXYPYRUVIC ACID, BROMIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7O5W
 | | Crystal structure of holo-F210W mutant of Hydroxy ketone aldolase (SwHKA)from Sphingomonas wittichii RW1 | | Descriptor: | BROMIDE ION, DI(HYDROXYETHYL)ETHER, HpcH/HpaI aldolase, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-09 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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9C1R
 | | Crystal structure of mutant cMET D1228N kinase domain in complex with inhibitor compound 13 | | Descriptor: | GLYCEROL, Hepatocyte growth factor receptor, N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide | | Authors: | Simpson, H, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Pyrazolopyrazines as Selective, Potent, and Mutant-Active MET Inhibitors with Intracranial Efficacy.
J.Med.Chem., 67, 2024
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9CHS
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7OBU
 | | Crystal structure of holo-F210W mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1, with the active site in the resting and the active state | | Descriptor: | 3-HYDROXYPYRUVIC ACID, HpcH/HpaI aldolase, MAGNESIUM ION, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-23 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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9C55
 | | Crystal structure of human PTPN2 in complex with active site inhibitor | | Descriptor: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites.
Acta Crystallogr.,Sect.F, 2024
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7O5V
 | | Crystal structure of holo-H44A mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1, in complex with Hydroxypyruvate | | Descriptor: | 3-HYDROXYPYRUVIC ACID, BROMIDE ION, HpcH/HpaI aldolase, ... | | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | | Deposit date: | 2021-04-09 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State.
Angew.Chem.Int.Ed.Engl., 61, 2022
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9C56
 | | Crystal structure of human PTPN2 in complex with allosteric inhibitor | | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites.
Acta Crystallogr.,Sect.F, 2024
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7O9U
 | | Solution structure of oxidized cytochrome c552 from Thioalkalivibrio paradoxus | | Descriptor: | Cytochrome c552, HEME C | | Authors: | Britikov, V.V, Britikova, E.V, Altukhov, D.A, Timofeev, V.I, Dergousova, N.I, Rakitina, T.V, Tikhonova, T.V, Usanov, S.A, Popov, V.O, Bocharov, E.V. | | Deposit date: | 2021-04-17 | | Release date: | 2021-05-05 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Unusual Cytochrome c 552 from Thioalkalivibrio paradoxus : Solution NMR Structure and Interaction with Thiocyanate Dehydrogenase.
Int J Mol Sci, 23, 2022
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7P1Z
 | | Novel GH12 endogluconase from Aspergillus cervinus | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Glycoside hydrolase, ... | | Authors: | Lazarenko, V.A, Rykov, S.V, Nikolaeva, A.Y, Berezina, O.V, Akentyev, F.I. | | Deposit date: | 2021-07-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Unusual substrate specificity in GH family 12: structure-function analysis of glucanases Bgh12A and Xgh12B from Aspergillus cervinus, and Egh12 from Thielavia terrestris.
Appl.Microbiol.Biotechnol., 106, 2022
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7P7B
 | | SARS-CoV-2 spike protein in complex with sybody no68 in a 1up/2down conformation | | Descriptor: | Spike glycoprotein | | Authors: | Walter, J.D, Hutter, C.A.J, Garaeva, A.A, Scherer, M, Zimmermann, I, Wyss, M, Rheinberger, J, Ruedin, Y, Earp, J.C, Egloff, P, Sorgenfrei, M, Huerlimann, L.M, Gonda, I, Meier, G, Remm, S, Thavarasah, S, Zimmer, G, Slotboom, D.J, Paulino, C, Plattet, P, Seeger, M.A. | | Deposit date: | 2021-07-19 | | Release date: | 2021-08-04 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Biparatopic sybodies neutralize SARS-CoV-2 variants of concern and mitigate drug resistance.
Embo Rep., 23, 2022
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6ZOO
 | | Photosystem I reduced Plastocyanin Complex | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, ... | | Authors: | Nelson, N, Caspy, I, Shkolnisky, Y. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-16 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structure of plant photosystem I-plastocyanin complex reveals strong hydrophobic interactions.
Biochem.J., 478, 2021
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7OTE
 | | Src Kinase Domain in complex with ponatinib | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, GLYCEROL, ... | | Authors: | Soriano-Maldonado, P, Cuesta-Hernandez, H.N, Plaza-Menacho, I. | | Deposit date: | 2021-06-10 | | Release date: | 2022-06-22 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | An allosteric switch between the activation loop and a c-terminal palindromic phospho-motif controls c-Src function.
Nat Commun, 14, 2023
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7PN0
 | | Crystal structure of the Phosphorybosylpyrophosphate synthetase II from Thermus thermophilus at R32 space group | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ribose-phosphate pyrophosphokinase, SULFATE ION | | Authors: | Timofeev, V.I, Abramchik, Y.A, Kostromina, M.A, Esipov, R.S, Kuranova, I.P. | | Deposit date: | 2021-09-04 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of the Phosphorybosylpyrophosphate synthetase II from Thermus thermophilus at R32 space group
To Be Published
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7Q4B
 | | Type I beta-amyloid 42 Filaments from Human Brain | | Descriptor: | Amyloid-beta precursor protein, UNKNOWN ATOM OR ION | | Authors: | Yang, Y, Arseni, D, Zhang, W, Huang, M, Lovestam, S.K.A, Schweighauser, M, Kotecha, A, Murzin, A.G, Peak-Chew, S.Y, Macdonald, J, Lavenir, I, Garringer, H.J, Gelpi, E, Newell, K.L, Kovacs, G.G, Vidal, R, Ghetti, B, Falcon, B, Scheres, S.H.W, Goedert, M. | | Deposit date: | 2021-10-30 | | Release date: | 2021-11-24 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM structures of amyloid-beta 42 filaments from human brains.
Science, 375, 2022
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7Q36
 | | Crystal structure of KR2 sodium pump rhodopsin pressurized with krypton | | Descriptor: | EICOSANE, HEXANE, KRYPTON, ... | | Authors: | Melnikov, I, Rulev, M, Astashkin, R, Kovalev, K, Carpentier, P, Gordeliy, V, Popov, A. | | Deposit date: | 2021-10-27 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | High-pressure crystallography shows noble gas intervention into protein-lipid interaction and suggests a model for anaesthetic action.
Commun Biol, 5, 2022
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7Q2N
 | | Beta-lactoglobulin mutant FAF (I56F/L39A/M107F) in complex with desipramine (FAF-DSM) | | Descriptor: | 1,2-ETHANEDIOL, 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE, Beta-lactoglobulin, ... | | Authors: | Loch, J.I, Barciszewski, J, Lewinski, K. | | Deposit date: | 2021-10-25 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | New ligand-binding sites identified in the crystal structures of [beta]-lactoglobulin complexes with desipramine
Iucrj, 9, 2022
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