7QXY
 
 | | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3 | | Descriptor: | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Dahms, S.O, Brandstetter, H, Pautsch, A. | | Deposit date: | 2022-01-27 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.478 Å) | | Cite: | Dichlorophenylpyridine-Based Molecules Inhibit Furin through an Induced-Fit Mechanism.
Acs Chem.Biol., 17, 2022
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6N6Y
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7WF8
 | | Crystal structure of mouse SNX25 RGS domain in space group P212121 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Zhang, Y, Xu, J, Liu, J. | | Deposit date: | 2021-12-26 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Studies Reveal Unique Non-canonical Regulators of G Protein Signaling Homology (RH) Domains in Sorting Nexins.
J.Mol.Biol., 434, 2022
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5UXN
 | | Type II DAH7PS from Pseudomonas aeruginosa with Tyr bound | | Descriptor: | CHLORIDE ION, COBALT (II) ION, PHOSPHATE ION, ... | | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | | Deposit date: | 2017-02-23 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Pseudoisostructural Type II DAH7PS Enzyme from Pseudomonas aeruginosa: Alternative Evolutionary Strategies to Control Shikimate Pathway Flux.
Biochemistry, 57, 2018
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6MYW
 | | Gluconobacter Ene-Reductase (GluER) mutant - T36A | | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Garfinkle, S.E, Jeffrey, P, Hyster, T.K. | | Deposit date: | 2018-11-02 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.157 Å) | | Cite: | Photoexcitation of flavoenzymes enables a stereoselective radical cyclization.
Science, 364, 2019
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5LIT
 | | Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution | | Descriptor: | 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride, DNA (5'-D(*AP*AP*AP*TP*TP*T)-3'), MAGNESIUM ION | | Authors: | Millan, C.R, Dardonville, C, de Koning, H.P, Saperas, N, Lourdes Campos, J. | | Deposit date: | 2016-07-15 | | Release date: | 2017-06-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Functional and structural analysis of AT-specific minor groove binders that disrupt DNA-protein interactions and cause disintegration of the Trypanosoma brucei kinetoplast.
Nucleic Acids Res., 45, 2017
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6N78
 | | Structure of the human JAK1 kinase domain with compound 21 | | Descriptor: | GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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5DHL
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5LNL
 | | Crystal structure of Hsf 1608-1749 putative domain 1 | | Descriptor: | Hsf | | Authors: | Thomsen, M, Wright, J, Ridley, J, Goldman, A. | | Deposit date: | 2016-08-05 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The crystal structure of PD1, a Haemophilus surface fibril domain.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6N7A
 | | Structure of the human JAK1 kinase domain with compound 39 | | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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7OFY
 | | Crystal structure of SQ binding protein from Agrobacterium tumefaciens in complex with sulfoquinovosyl glycerol (SQGro) | | Descriptor: | 1,2-ETHANEDIOL, Sulfoquinovosyl binding protein, [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | | Authors: | Jarva, M.A, Sharma, M, Goddard-Borger, E.D, Davies, G.J. | | Deposit date: | 2021-05-05 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Oxidative desulfurization pathway for complete catabolism of sulfoquinovose by bacteria.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7QK9
 | | Crystal structure of the ALDH1A3-ATP complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Aldehyde dehydrogenase family 1 member A3, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Castellvi, A, Farres, J. | | Deposit date: | 2021-12-17 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | Structural and biochemical evidence that ATP inhibits the cancer biomarker human aldehyde dehydrogenase 1A3.
Commun Biol, 5, 2022
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5LL7
 | | Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor. | | Descriptor: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Vicario, M, Celenza, G, Bellio, P, Perilli, M.G, Tondi, D, Cendron, L. | | Deposit date: | 2016-07-26 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
Chemmedchem, 13, 2018
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7QFC
 | | Crystal structure of cytotoxin 13 from Naja naja, orthorhombic form | | Descriptor: | Cytotoxin 13 | | Authors: | Samygina, V.R, Dubova, K.M, Bourenkov, G, Utkin, Y.N, Dubovskii, P.V. | | Deposit date: | 2021-12-05 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Variability in the Spatial Structure of the Central Loop in Cobra Cytotoxins Revealed by X-ray Analysis and Molecular Modeling.
Toxins, 14, 2022
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8D41
 | | Crystal structure of the human COPB2 WD-domain in complex with OICR-6254 | | Descriptor: | (1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid, Coatomer subunit beta', GLYCEROL, ... | | Authors: | Zeng, H, Saraon, P, Dong, A, Hutchinson, A, Seitova, A, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-06-01 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the human COPB2 WD-domain in complex with OICR-6254
To Be Published
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5LQ5
 | | 1.46 A resolution structure of PhnD1 from Prochlorococcus marinus (MIT 9301) in complex with phosphite | | Descriptor: | PHOSPHITE ION, Putative phosphonate binding protein for ABC transporter | | Authors: | Bisson, C, Adams, N.B.P, Polyviou, D, Bibby, T.S, Hunter, C.N, Hitchcock, A. | | Deposit date: | 2016-08-16 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The molecular basis of phosphite and hypophosphite recognition by ABC-transporters.
Nat Commun, 8, 2017
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7OBN
 | | Structural investigations of a new L3 DNA ligase: structure-function analysis | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA (5'-D(*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), DNA ligase, ... | | Authors: | Leiros, H.-K.S, Williamson, A. | | Deposit date: | 2021-04-23 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Bacteriophage origin of some minimal ATP-dependent DNA ligases: a new structure from Burkholderia pseudomallei with striking similarity to Chlorella virus ligase.
Sci Rep, 11, 2021
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7QG5
 | | IRAK4 in complex with inhibitor | | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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5LLI
 | | pVHL:EloB:EloC in complex with VH298 | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | | Deposit date: | 2016-07-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Potent and selective chemical probe of hypoxic signalling downstream of HIF-alpha hydroxylation via VHL inhibition.
Nat Commun, 7, 2016
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7QDJ
 | | Racemic structure of PK-10 and PK-11 | | Descriptor: | GLYCEROL, MALONATE ION, PK-10+PK-11, ... | | 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 (1.44 Å) | | Cite: | De novo design of discrete, stable 3 10 -helix peptide assemblies.
Nature, 607, 2022
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7QRW
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5LMM
 | | Structure of E coli Hydrogenase Hyd-1 mutant E28Q | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, ... | | Authors: | Carr, S.B, Phillips, S.E.V, Evans, R.M, Brooke, E.J, Armstrong, F.A. | | Deposit date: | 2016-08-01 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Kinetic consequences of re-engineering the outer shell "canopy" above the active site of a [NiFe]-hydrogenase.
To Be Published
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7QS4
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7WF6
 | | Crystal structure of SNX13 RGS domain | | Descriptor: | CHLORIDE ION, Sorting nexin-13 | | Authors: | Xu, J, Zhu, J, Liu, J. | | Deposit date: | 2021-12-26 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structural Studies Reveal Unique Non-canonical Regulators of G Protein Signaling Homology (RH) Domains in Sorting Nexins.
J.Mol.Biol., 434, 2022
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6NV2
 | | 14-3-3 sigma with RelA/p65 binding site pS45 in complex with DP005 | | Descriptor: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2019-02-04 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Selectivity via Cooperativity: Preferential Stabilization of the p65/14-3-3 Interaction with Semisynthetic Natural Products.
J.Am.Chem.Soc., 142, 2020
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