6FI5
 
 | | Crystal structure of C-terminal modified Tau peptide-hybrid 3.2d with 14-3-3sigma | | Descriptor: | (2~{S})-2-(diphenylmethyl)pyrrolidine, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Andrei, S.A, Meijer, F.A, Ottmann, C, Milroy, L.G. | | Deposit date: | 2018-01-17 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of 14-3-3/Tau by Hybrid Small-Molecule Peptides Operating via Two Different Binding Modes.
ACS Chem Neurosci, 9, 2018
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6F1M
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8CBH
 | | SHP2 in complex with a novel allosteric inhibitor | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine | | Authors: | di Fabio, R, Petrocchi, A. | | Deposit date: | 2023-01-25 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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6F1R
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6ZO8
 | | Minocycline binding to the deep binding pocket of AcrB-G621P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6FCC
 | | Catalytic subunit HisG from Psychrobacter arcticus ATP phosphoribosyltransferase (HisZG ATPPRT) | | Descriptor: | ATP phosphoribosyltransferase, L(+)-TARTARIC ACID | | Authors: | Alphey, M.S, Ge, Y, Fisher, G, Czekster, C.M, Naismith, J.H, da Silva, R.G. | | Deposit date: | 2017-12-20 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase
Acs Catalysis, 2018
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6FCW
 | | Catalytic subunit HisG from Psychrobacter arcticus ATP phosphoribosyltransferase (HisZG ATPPRT) in complex with PRATP | | Descriptor: | ATP phosphoribosyltransferase, MAGNESIUM ION, PHOSPHORIBOSYL ATP | | Authors: | Alphey, M.S, Ge, Y, Fisher, G, Czekster, C.M, Naismith, J.H, da Silva, R.G. | | Deposit date: | 2017-12-21 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase
Acs Catalysis, 2018
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6ZRN
 | | Crystal structure of the RLIP76 Ral binding domain mutant (E427S/L429M/Q433L/K440R) in complex with RalB-GMPPNP | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Hurd, C, Brear, P, Revell, J, Ross, S, Mott, H, Owen, D. | | Deposit date: | 2020-07-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases.
J.Biol.Chem., 296, 2020
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6ZRU
 | | Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | | Deposit date: | 2020-07-14 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
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6FAW
 | | Crystal structure of C-terminal modified Tau peptide-hybrid 4.2c-I with 14-3-3sigma | | Descriptor: | (2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine, 14-3-3 protein sigma, ACE-ARG-THR-PRO-SEP-LEU-PRO-GLY, ... | | Authors: | Andrei, S.A, Meijer, F.A, Ottmann, C, Milroy, L.G. | | Deposit date: | 2017-12-18 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibition of 14-3-3/Tau by Hybrid Small-Molecule Peptides Operating via Two Different Binding Modes.
ACS Chem Neurosci, 9, 2018
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6FCY
 | | Catalytic subunit HisG from Psychrobacter arcticus ATP phosphoribosyltransferase (HisZG ATPPRT) in complex with PRPP and ADP | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-DIPHOSPHATE, ATP phosphoribosyltransferase, ... | | Authors: | Alphey, M.S, Ge, Y, Fisher, G, Czekster, C.M, Naismith, J.H, da Silva, R.G. | | Deposit date: | 2017-12-21 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase
Acs Catalysis, 2018
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6F39
 | | C1r homodimer CUB1-EGF-CUB2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C1r subcomponent, ... | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-28 | | Release date: | 2018-01-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (5.801 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7R5I
 | | High resolution Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein | | Descriptor: | CALCIUM ION, Exosporium protein, GLN-GLU-ASP-PHE-SER-SER-ASP-SER-SER-PHE-SER, ... | | Authors: | Brear, P, Schack, S, Christie, G. | | Deposit date: | 2022-02-10 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Crystal structure of ExsFA, a Bacillus cereus spore exosporium protein"
To Be Published
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6F7V
 | | Crystal structure of LkcE E64Q mutant in complex with LC-KA05 | | Descriptor: | CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Dorival, J, Risser, F, Jacob, C, Collin, S, Drager, G, Kirschning, A, Paris, C, Chagot, B, Gruez, A, Weissman, K.J. | | Deposit date: | 2017-12-12 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Insights into a dual function amide oxidase/macrocyclase from lankacidin biosynthesis.
Nat Commun, 9, 2018
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7AAB
 | | Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 | | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
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7ACA
 | | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Kessler, D. | | Deposit date: | 2020-09-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747
To Be Published
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6FGF
 | | Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 2 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A. | | Deposit date: | 2018-01-10 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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7RTH
 | | Crystal structure of an anti-lysozyme nanobody in complex with an anti-nanobody Fab "NabFab" | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Fragment Antigen-Binding Heavy Chain, ... | | Authors: | Filippova, E.V, Mukherjee, S, Bloch, J.S, Locher, K.P, Kossiakoff, A.A. | | Deposit date: | 2021-08-13 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Development of a universal nanobody-binding Fab module for fiducial-assisted cryo-EM studies of membrane proteins.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6FBW
 | | Crystal structure of C-terminal modified Tau peptide-hybrid 4.2f-II with 14-3-3sigma | | Descriptor: | (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine, 14-3-3 protein sigma, ARG-THR-PRO-SEP-LEU-PRO-GLY, ... | | Authors: | Andrei, S.A, Meijer, F.A, Ottmann, C, Milroy, L.G. | | Deposit date: | 2017-12-20 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inhibition of 14-3-3/Tau by Hybrid Small-Molecule Peptides Operating via Two Different Binding Modes.
ACS Chem Neurosci, 9, 2018
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6ZO5
 | | Fusidic acid binding to the TM1/TM2 groove of AcrB-G619P_G621P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZO9
 | | Binding of two rifabutins to the access pocket of AcrB-G621P T protomer | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZOB
 | | 3-Formylrifamycin SV binding to the access pocket of AcrB L protomer | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZO6
 | | Minocycline binding to the deep binding pocket of AcrB-G619P | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZOF
 | | Fusidic acid binding to the TM7/TM8 groove of AcrB-F380A T protomer | | Descriptor: | DARPIN, DECANE, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6ZOG
 | | Minocycline binding to the deep binding pocket of AcrB-I38F_I671T | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, 1,2-ETHANEDIOL, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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