5VGB
 
 | | Crystal structure of NmeCas9 HNH domain bound to anti-CRISPR AcrIIC1 | | Descriptor: | Anti-CRISPR protein (AcrIIC1), CRISPR-associated endonuclease Cas9, GLYCEROL, ... | | Authors: | Harrington, L.B, Doxzen, K.W, Ma, E, Knott, G.J, Kranzusch, P.J, Doudna, J.A. | | Deposit date: | 2017-04-10 | | Release date: | 2017-08-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.497 Å) | | Cite: | A Broad-Spectrum Inhibitor of CRISPR-Cas9.
Cell, 170, 2017
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6YPH
 | | Crystal Structure of CK2alpha with Compound 2 bound | | Descriptor: | 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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6YPN
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7PK5
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6YPG
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6YPK
 | | Crystal Structure of CK2alpha with GTP bound | | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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6YCG
 | | Structure the bromelain protease from Ananas comosus in complex with the TLCK inhibitor | | Descriptor: | CITRIC ACID, FBSB, ISOPROPYL ALCOHOL, ... | | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Sci Rep, 10, 2020
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6YHK
 | | Crystal structure of full-length CNFy (C866S) from Yersinia pseudotuberculosis | | Descriptor: | CHLORIDE ION, Cytotoxic necrotizing factor, SULFATE ION | | Authors: | Lukat, P, Gazdag, E.M, Heidler, T.V, Blankenfeldt, W. | | Deposit date: | 2020-03-30 | | Release date: | 2020-12-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication.
Embo J., 40, 2021
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6YPJ
 | | Crystal Structure of CK2alpha with Compound 1 bound | | Descriptor: | 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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6Y0J
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7PCJ
 | | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | | Descriptor: | Aromatic foldamer, Cyclosporin A, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Vallade, M, Langlois d'Estaintot, B, Fischer, L, Buratto, J, Savko, M, Huc, I. | | Deposit date: | 2021-08-03 | | Release date: | 2022-07-13 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | X-ray structure of a cystein mutant of Cyclophilin A tethered to an aromatic oligoamide foldamer complexed with Cyclosporin A
To Be Published
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7Q8T
 | | Crystal structure of NAMPT bound to ligand TSY535(compound 9a) | | Descriptor: | Nicotinamide phosphoribosyltransferase, SULFATE ION, [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Kraemer, A, Tang, S, Butterworth, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Chemistry-led investigations into the mode of action of NAMPT activators, resulting in the discovery of non-pyridyl class NAMPT activators.
Acta Pharm Sin B, 13, 2023
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6YF3
 | | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6Y6R
 | | Crystal structure of MINDY1 T335D mutant | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase MINDY-1 | | Authors: | Abdul Rehman, S.A, Kulathu, Y. | | Deposit date: | 2020-02-27 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2.
Mol.Cell, 81, 2021
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7QGJ
 | | Apo structure of BIR2 Domain of BIRC2 | | Descriptor: | 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Kraemer, A, Farges, F, Schwalm, M.P, Saxena, K, Preuss, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-08 | | Release date: | 2022-02-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Apo structure BIR2 Domain of BIRC2
To Be Published
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7QGP
 | | STK10 (LOK) bound to Macrocycle CKJB51 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | STK10 bound to CKJB51
To Be Published
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6YJF
 | | Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5 | | Descriptor: | (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one, GLYCEROL, Phosphoglycerate kinase | | Authors: | Hyvonen, M, Brear, P, Blaszczyk, B.K. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Phosphoglycerate Kinase as a potential target for antimalarial therapy
to be published
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6YJG
 | | Crystal structure of MINDY1 mutant-Y114F | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase MINDY1 | | Authors: | Abdul Rehman, S.A, Kulathu, Y. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Mechanism of activation and regulation of deubiquitinase activity in MINDY1 and MINDY2.
Mol.Cell, 81, 2021
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6YJE
 | | Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEG3350 and ammonium acetate at pH 5.5 | | Descriptor: | (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one, Phosphoglycerate kinase | | Authors: | Blaszczyk, B.K, Hyvonen, M. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Phosphoglycerate Kinase as a potential target for antimalarial therapy
to be published
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6YRA
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7QGK
 | | The mRubyFT protein, Genetically Encoded Blue-to-Red Fluorescent Timer in its red state | | Descriptor: | MAGNESIUM ION, The red form of the mRubyFT protein, Genetically Encoded Blue-to-Red Fluorescent Timer | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Gaivoronskii, F.A, Vlaskina, A.V, Subach, O.M, Popov, V.O, Subach, F.V. | | Deposit date: | 2021-12-08 | | Release date: | 2022-03-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The mRubyFT Protein, Genetically Encoded Blue-to-Red Fluorescent Timer.
Int J Mol Sci, 23, 2022
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6Z6A
 | | Keap1 macrocycle complex | | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Johansson, P. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets.
J.Med.Chem., 64, 2021
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6Z1Y
 | | Crystal structure of type-I ribosome-inactivating protein trichobakin (TBK) | | Descriptor: | SODIUM ION, Trichobakin | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Britikov, V.V, Bocharov, E.V, Britikova, E.V, Le, T.B.T, Phan, C.V, Popov, V.O, Usanov, S.A. | | Deposit date: | 2020-05-14 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of type-I ribosome-inactivating protein trichobakin (TBK)
To Be Published
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7Q7S
 | | Crystal structure of human BCL6 BTB domain in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7V
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12a | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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