8CN8
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8CNG
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8CN2
| Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8CN4
| Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-acetamido-2-chloranyl-benzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8CNE
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8PM6
| Human bile salt export pump (BSEP) in complex with inhibitor GBM in nanodiscs | Descriptor: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Bile salt export pump, CHOLESTEROL | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | Deposit date: | 2023-06-28 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP. Nat Commun, 14, 2023
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7ZYI
| Structure of the human sodium/bile acid cotransporter (NTCP) in complex with Fab and nanobody | Descriptor: | CHOLESTEROL, GLYCOCHENODEOXYCHOLIC ACID, Nanobody, ... | Authors: | Liu, H, Irobalieva, R.N, Bang-Sorensen, R, Nosol, K, Mukherjee, S, Agrawal, P, Stieger, B, Kossiakoff, A.A, Locher, K.P. | Deposit date: | 2022-05-24 | Release date: | 2022-07-13 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structure of human NTCP reveals the basis of recognition and sodium-driven transport of bile salts into the liver. Cell Res., 32, 2022
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8FW0
| MtrR from Neisseria gonorrhoeae bound to beta-Estradiol | Descriptor: | ESTRADIOL, GLYCEROL, HTH-type transcriptional regulator MtrR, ... | Authors: | Hooks, G.H, Brennan, R.G. | Deposit date: | 2023-01-20 | Release date: | 2024-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR. Nat Commun, 15, 2024
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8PMJ
| Vanadate-trapped BSEP in nanodiscs | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Bile salt export pump, ... | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | Deposit date: | 2023-06-28 | Release date: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (2.81 Å) | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP. Nat Commun, 14, 2023
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8PMD
| Nucleotide-bound BSEP in nanodiscs | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bile salt export pump, MAGNESIUM ION | Authors: | Liu, H, Irobalieva, R.N, Kowal, J, Ni, D, Nosol, K, Bang-Sorensen, R, Lancien, L, Stahlberg, H, Stieger, B, Locher, K.P. | Deposit date: | 2023-06-28 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (2.95 Å) | Cite: | Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP. Nat Commun, 14, 2023
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7OC1
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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7OC0
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | Descriptor: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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8FHW
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8FW3
| MtrR from Neisseria gonorrhoeae bound to Testosterone | Descriptor: | HTH-type transcriptional regulator MtrR, PHOSPHATE ION, TESTOSTERONE | Authors: | Hooks, G.H, Brennan, R.G. | Deposit date: | 2023-01-20 | Release date: | 2024-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR. Nat Commun, 15, 2024
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8FW8
| MtrR from Neisseria gonorrhoeae bound to Progesterone | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, HTH-type transcriptional regulator MtrR, PHOSPHATE ION, ... | Authors: | Hooks, G.H, Brennan, R.G. | Deposit date: | 2023-01-20 | Release date: | 2024-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR. Nat Commun, 15, 2024
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7AYC
| Crystal Structure of human mitochondrial 2-Enoyl Thioester Reductase (MECR) with single mutation G165Q | Descriptor: | CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase, mitochondrial | Authors: | Rahman, M.T, Koski, M.K, Autio, K.J, Kastaniotis, A.J, Wierenga, R.K, Hiltunen, J.K. | Deposit date: | 2020-11-12 | Release date: | 2022-06-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nat Commun, 14, 2023
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7AYB
| Crystal Structure of wild type human mitochondrial 2-Enoyl Thioester Reductase (MECR) | Descriptor: | ACETIC ACID, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase, ... | Authors: | Rahman, M.T, Koski, M.K, Autio, K.J, Kastaniotis, A.J, Wierenga, R.K, Hiltunen, J.K. | Deposit date: | 2020-11-12 | Release date: | 2022-06-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration. Nat Commun, 14, 2023
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5LNQ
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5MGB
| Crystal Structure of Rat Peroxisomal Multifunctional enzyme Type-1 (RPMFE1) Complexed with Acetoacetyl-CoA and NAD | Descriptor: | ACETOACETYL-COENZYME A, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Kasaragod, P, Kiema, T.-R, Schmitz, W, Hiltunen, J.K, Wierenga, R.K. | Deposit date: | 2016-11-21 | Release date: | 2016-12-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural enzymology comparisons of multifunctional enzyme, type-1 (MFE1): the flexibility of its dehydrogenase part. FEBS Open Bio, 7, 2017
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6YSW
| E. coli anaerobic trifunctional enzyme subunit-alpha in complex with coenzyme A | Descriptor: | COENZYME A, Fatty acid oxidation complex subunit alpha, SULFATE ION | Authors: | Sah-Teli, S.K, Hynonen, M.J, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2020-04-23 | Release date: | 2021-05-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Structural basis for different membrane-binding properties of E. coli anaerobic and human mitochondrial beta-oxidation trifunctional enzymes Structure, 2023
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5LOT
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5FFX
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8R0I
| Pseudomonas aeruginosa FabF C164A in complex with 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Yadrykhinsky, V, Brenk, R. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection. Rsc Med Chem, 15, 2024
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7O4Q
| Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in space group C2221 (unliganded) | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2021-04-07 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme. J.Struct.Biol., 213, 2021
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7O1J
| Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme beta-C92A mutant | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2021-03-29 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme. J.Struct.Biol., 213, 2021
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