8F7M
 
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6W0B
 | | Open-gate KcsA soaked in 2 mM BaCl2 | | Descriptor: | BARIUM ION, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Rohaim, A, Gong, L, Li, J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.604 Å) | | Cite: | Open and Closed Structures of a Barium-Blocked Potassium Channel.
J.Mol.Biol., 432, 2020
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8F6S
 | | LSD1-CoREST in complex with T105 | | Descriptor: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-11-17 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8GE0
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5LCX
 | | Isopiperitenone reductase from Mentha piperita in complex with NADP | | Descriptor: | (-)-isopiperitenone reductase, (4S)-2-METHYL-2,4-PENTANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Karuppiah, V, Toogood, H.S, Leys, D, Scrutton, N.S. | | Deposit date: | 2016-06-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.709 Å) | | Cite: | Pinpointing a Mechanistic Switch Between Ketoreduction and "Ene" Reduction in Short-Chain Dehydrogenases/Reductases.
Angew.Chem.Int.Ed.Engl., 55, 2016
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6VO2
 | | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor. | | Descriptor: | 3-(methylsulfonyl)-2-oxopropanoic acid, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, ... | | Authors: | Bayaraa, T, Patel, K.M, Guddat, L.W. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery, Synthesis and Evaluation of a Ketol-Acid Reductoisomerase Inhibitor.
Chemistry, 26, 2020
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5B4Y
 | | Crystal structure of the LA12 fragment of ApoER2 | | Descriptor: | CALCIUM ION, Low-density lipoprotein receptor-related protein 8 | | Authors: | Nogi, T, Tabata, S, Hirai, H, Yasui, N, Takagi, J. | | Deposit date: | 2016-04-20 | | Release date: | 2017-04-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the ectodomain from a LDLR close homologue in complex with its physiological ligand.
To Be Published
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8F9L
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8FDV
 | | LSD1-CoREST in complex N-formyl FAD and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8F90
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5LH9
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8FQJ
 | | LSD1-CoREST in complex with T14, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-06 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To be published
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8FJ6
 | | LSD1-CoREST in complex with T108, long soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-{3-[3-(phenylcarbamoyl)phenyl]propanoyl}-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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6VOZ
 | | Artificial Metalloproteins with Dinuclear Iron Centers | | Descriptor: | ACETATE ION, Streptavidin, {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) | | Authors: | Miller, K.R, Follmer, A.H, Jasniewski, A.J, Sabuncu, S, Biswas, S, Albert, T, Hendrich, M.P, Moenne-Loccoz, P, Borovik, A.S. | | Deposit date: | 2020-02-01 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Artificial Metalloproteins with Dinuclear Iron-Hydroxido Centers.
J.Am.Chem.Soc., 143, 2021
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8FJ4
 | | LSD1-CoREST in complex with T108, short soaking | | Descriptor: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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6VP3
 | | Artificial Metalloproteins with Dinuclear Iron Centers | | Descriptor: | ACETATE ION, Streptavidin, {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) | | Authors: | Miller, K.R, Follmer, A.H, Jasniewski, A.J, Sabuncu, S, Biswas, S, Albert, T, Hendrich, M.P, Moenne-Loccoz, P, Borovik, A.S. | | Deposit date: | 2020-02-01 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Artificial Metalloproteins with Dinuclear Iron-Hydroxido Centers.
J.Am.Chem.Soc., 143, 2021
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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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8FHA
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8FJ7
 | | LSD1-CoREST in complex with T108 and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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6W37
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8GLO
 | | Haemophilus parainfluenzae Holo HphA | | Descriptor: | CHLORIDE ION, HEME B/C, Hemophilin | | Authors: | Shin, H.E, Ng, D, Moraes, T.F. | | Deposit date: | 2023-03-22 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Prevalence of Slam-dependent hemophilins in Gram-negative bacteria.
J.Bacteriol., 206, 2024
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5LHB
 | | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017262 | | Descriptor: | 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione, DIMETHYL SULFOXIDE, Poly(ADP-ribose) glycohydrolase, ... | | Authors: | Tucker, J, Barkauskaite, E. | | Deposit date: | 2016-07-10 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib.
ACS Chem. Biol., 11, 2016
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6W39
 | | Structure of unphosphorylated IRE1 in complex with G-1749 | | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | Deposit date: | 2020-03-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.736 Å) | | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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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: | 2024-10-16 | | 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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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: | 2024-10-09 | | 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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