8FJF
 
 | | The three-repeat design H10 | | Descriptor: | H10 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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8FJE
 | | The five-repeat design E8 | | Descriptor: | E8 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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8FJG
 | | The two-repeat design H12 | | Descriptor: | H12 | | Authors: | Bera, A.K, An, L, Baker, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Hallucination of closed repeat proteins containing central pockets.
Nat.Struct.Mol.Biol., 30, 2023
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5FRG
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1TPC
 | | OFFSET OF A CATALYTIC LESION BY A BOUND WATER SOLUBLE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, TRIOSEPHOSPHATE ISOMERASE | | Authors: | Zhang, Z, Sugio, S, Komives, E.A, Liu, K.D, Knowles, J.R, Petsko, G.A, Ringe, D. | | Deposit date: | 1994-02-03 | | Release date: | 1995-02-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis for pseudoreversion of the E165D lesion by the secondary S96P mutation in triosephosphate isomerase depends on the positions of active site water molecules.
Biochemistry, 34, 1995
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1TPB
 | | OFFSET OF A CATALYTIC LESION BY A BOUND WATER SOLUBLE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, TRIOSEPHOSPHATE ISOMERASE | | Authors: | Zhang, Z, Sugio, S, Komives, E.A, Liu, K.D, Knowles, J.R, Petsko, G.A, Ringe, D. | | Deposit date: | 1994-02-03 | | Release date: | 1995-02-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis for pseudoreversion of the E165D lesion by the secondary S96P mutation in triosephosphate isomerase depends on the positions of active site water molecules.
Biochemistry, 34, 1995
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8FDO
 | | SARS-CoV-2 fusion peptide epitope scaffold FP15 bound to DH1058 | | Descriptor: | DH1058 Heavy chain, DH1058 Light chain, FP15 | | Authors: | Kapingidza, A.B, Marston, D.J, Wrapp, D, Winters, K, Azoitei, M.L. | | Deposit date: | 2022-12-04 | | Release date: | 2023-10-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Engineered immunogens to elicit antibodies against conserved coronavirus epitopes.
Nat Commun, 14, 2023
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5BRW
 | | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | | Descriptor: | ACETATE ION, Carbonic anhydrase 2, SULFATE ION, ... | | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
J.Am.Chem.Soc., 137, 2015
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1URF
 | | HR1b domain from PRK1 | | Descriptor: | PROTEIN KINASE C-LIKE 1 | | Authors: | Owen, D, Lowe, P.N, Nietlispach, D, Brosnan, C.E, Chirgadze, D.Y, Parker, P.J, Blundell, T.L, Mott, H.R. | | Deposit date: | 2003-10-29 | | Release date: | 2003-11-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Molecular Dissection of the Interaction between the Small G Proteins Rac1 and Rhoa and Protein Kinase C-Related Kinase 1 (Prk1)
J.Biol.Chem., 278, 2003
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1UQV
 | | SAM domain from Ste50p | | Descriptor: | STE50 PROTEIN | | Authors: | Grimshaw, S.J, Mott, H.R, Stott, K.M, Nielsen, P.R, Evetts, K.A, Hopkins, L.J, Nietlispach, D, Owen, D. | | Deposit date: | 2003-10-20 | | Release date: | 2003-10-30 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the Sterile {Alpha} Motif (Sam) Domain of the Saccharomyces Cerevisiae Mitogen-Activated Protein Kinase Pathway-Modulating Protein Ste50 and Analysis of its Interaction with the Ste11 Sam
J.Biol.Chem., 279, 2004
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3GMD
 | | Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I | | Descriptor: | 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Valeur, E, Lepifre, F, Roche, D, Christmann-Franck, S, Hillertz, P, Musil, D. | | Deposit date: | 2009-03-13 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11 beta-hydroxysteroid dehydrogenase type I.
Bioorg.Med.Chem.Lett., 22, 2012
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1OL1
 | | Cyclin A binding groove inhibitor H-Cit-Cit-Leu-Ile-(p-F-Phe)-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CIR-CIR-LEU-ILE-PFF-NH2, CYCLIN A2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-08-04 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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6K4D
 | | Ancestral luciferase AncLamp in complex with ATP and D-luciferin | | Descriptor: | (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, Ancestral luciferase AncLamp, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate | | Authors: | Oba, Y, Konishi, K, Yano, D, Kato, D, Shirai, T. | | Deposit date: | 2019-05-23 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Resurrecting the ancient glow of the fireflies.
Sci Adv, 6, 2020
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1UHL
 | | Crystal structure of the LXRalfa-RXRbeta LBD heterodimer | | Descriptor: | (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID, 10-mer peptide from Nuclear receptor coactivator 2, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, ... | | Authors: | Svensson, S, Ostberg, T, Jacobsson, M, Norstrom, C, Stefansson, K, Hallen, D, Johansson, I.C, Zachrisson, K, Ogg, D, Jendeberg, L. | | Deposit date: | 2003-07-03 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the heterodimeric complex of LXRalpha and RXRbeta ligand-binding domains in a fully agonistic conformation
Embo J., 22, 2003
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1OL2
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Asn-(p-F-Phe)-NH2 | | Descriptor: | ARG-ARG-LEU-ASN-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-08-05 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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1OKW
 | | Cyclin A binding groove inhibitor Ac-Arg-Arg-Leu-Asn-(m-Cl-Phe)-NH2 | | Descriptor: | ACE-ARG-ARG-LEU-ASN-FCL-NH2, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-31 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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6K4C
 | | Ancestral luciferase AncLamp in complex with DLSA | | Descriptor: | 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE, Ancestral luciferase AncLamp, MAGNESIUM ION | | Authors: | Oba, Y, Konishi, K, Yano, D, Kato, D, Shirai, T. | | Deposit date: | 2019-05-23 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Resurrecting the ancient glow of the fireflies.
Sci Adv, 6, 2020
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7P48
 | | Staphylococcus aureus ribosome in complex with Sal(B) | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Nicholson, D, Ranson, N.A, O'Neill, A.J. | | Deposit date: | 2021-07-09 | | Release date: | 2022-02-02 | | Last modified: | 2022-03-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Sal-type ABC-F proteins: intrinsic and common mediators of pleuromutilin resistance by target protection in staphylococci.
Nucleic Acids Res., 50, 2022
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1W60
 | | NATIVE HUMAN PCNA | | Descriptor: | PROLIFERATING CELL NUCLEAR ANTIGEN | | Authors: | Kontopidis, G, Wu, S, Zheleva, D, Taylor, P, Mcinnes, C, Lane, D, Fischer, P, Walkinshaw, M. | | Deposit date: | 2004-08-11 | | Release date: | 2005-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structural and Biochemical Studies of Human Proliferating Cell Nuclear Antigen Complexes Provide a Rationale for Cyclin Association and Inhibitor Design
Proc.Natl.Acad.Sci.USA, 102, 2005
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8FRP
 | | Acinetobacter baylyi LptB2FGC | | Descriptor: | LPS export ABC transporter permease LptG, Lipopolysaccharide export system ATP-binding protein LptB, Lipopolysaccharide export system permease protein LptF, ... | | Authors: | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | | Deposit date: | 2023-01-07 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A new antibiotic traps lipopolysaccharide in its intermembrane transporter.
Nature, 625, 2024
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8FRM
 | | Acinetobacter baylyi LptB2FG bound to lipopolysaccharide. | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, LPS export ABC transporter permease LptG, Lipopolysaccharide export system ATP-binding protein LptB, ... | | Authors: | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | | Deposit date: | 2023-01-07 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | A new antibiotic traps lipopolysaccharide in its intermembrane transporter.
Nature, 625, 2024
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8FRL
 | | Acinetobacter baylyi LptB2FG bound to lipopolysaccharide and a macrocyclic peptide | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | | Deposit date: | 2023-01-07 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | A new antibiotic traps lipopolysaccharide in its intermembrane transporter.
Nature, 625, 2024
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8FRN
 | | Acinetobacter baylyi LptB2FG bound to lipopolysaccharide and Zosurabalpin | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, DODECYL-BETA-D-MALTOSIDE, LPS export ABC transporter permease LptG, ... | | Authors: | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | | Deposit date: | 2023-01-07 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | A new antibiotic traps lipopolysaccharide in its intermembrane transporter.
Nature, 625, 2024
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8FRO
 | | Acinetobacter baylyi LptB2FG bound to lipopolysaccharide and a macrocyclic peptide | | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, (7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione, LPS export ABC transporter permease LptG, ... | | Authors: | Pahil, K.S, Gilman, M.S.A, Kruse, A.C, Kahne, D. | | Deposit date: | 2023-01-07 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | A new antibiotic traps lipopolysaccharide in its intermembrane transporter.
Nature, 625, 2024
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7R6W
 | | SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2X35 Fab and S309 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Snell, G, Czudnochowski, N, Hernandez, P, Nix, J.C, Croll, T.I, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | | Deposit date: | 2021-06-23 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape.
Nature, 597, 2021
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