7LEE
 
 | | HIV-1 Protease WT (NL4-3) in Complex with PU5 (LR4-47) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LEI
 | | HIV-1 Protease WT (NL4-3) in Complex with PU10 (LR4-07) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4UU0
 | | CRYSTAL STRUCTURE OF (SR) CALCIUM-ATPASE E2(TG) IN THE PRESENCE OF 14:1 PC | | Descriptor: | GLYCEROL, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | | Authors: | Drachmann, N.D, Olesen, C, Moeller, J.V, Guo, Z, Nissen, P, Bublitz, M. | | Deposit date: | 2014-07-24 | | Release date: | 2014-10-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Comparing Crystal Structures of Ca(2+) -ATPase in the Presence of Different Lipids.
FEBS J., 281, 2014
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7LSV
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7LE4
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass7 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LE3
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass5 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4UZA
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7LEC
 | | HIV-1 Protease WT (NL4-3) in Complex with PU3 (LR3-69) | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4UZK
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7LEG
 | | HIV-1 Protease WT (NL4-3) in Complex with PU8 (LR4-06) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4URE
 | | Molecular Genetic and Crystal Structural Analysis of 1-(4- Hydroxyphenyl)-Ethanol Dehydrogenase from Aromatoleum aromaticum EbN1 | | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ACETATE ION, CYCLOHEXANOL DEHYDROGENASE, ... | | Authors: | Buesing, I, Hoeffken, H.W, Breuer, M, Woehlbrand, L, Hauer, B, Rabus, R. | | Deposit date: | 2014-06-28 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Genetic and Crystal Structural Analysis of 1-(4-Hydroxyphenyl)-Ethanol Dehydrogenase from 'Aromatoleum Aromaticum' Ebn1.
J.Mol.Microbiol.Biotechnol., 25, 2015
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7LE7
 | | HIV-1 Protease WT (NL4-3) in Complex with GS-8374 | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.978 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LED
 | | HIV-1 Protease WT (NL4-3) in Complex with PU4 (LR2-78) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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9EUU
 | | Structure of recombinant alpha-synuclein fibrils 1B capable of seeding GCIs in vivo | | Descriptor: | Alpha-synuclein | | Authors: | Burger, D, Kashyrina, M, Lewis, A, De Nuccio, F, Mohammed, I, de La Seigliere, H, van den Heuvel, L, Feuillie, C, Verchere, J, Berbon, M, Arotcarena, M, Retailleau, A, Bezard, E, Laferriere, F, Loquet, A, Bousset, L, Baron, T, Lofrumento, D.D, De Giorgi, F, Stahlberg, H, Ichas, F. | | Deposit date: | 2024-03-28 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (1.93 Å) | | Cite: | Multiple System Atrophy: Insights from aSyn Fibril Structure
To Be Published
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4URL
 | | Crystal Structure of Staph ParE43kDa in complex with KBD | | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA TOPOISOMERASE IV, B SUBUNIT | | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | | Deposit date: | 2014-06-30 | | Release date: | 2014-07-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
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4UXA
 | | Improved variant of (R)-selective manganese-dependent hydroxynitrile lyase from bacteria | | Descriptor: | CUPIN 2 CONSERVED BARREL DOMAIN PROTEIN, MANGANESE (II) ION | | Authors: | Pavkov-Keller, T, Wiedner, R, Kothbauer, B, Gruber-Khadjawi, M, Schwab, H, Steiner, K, Gruber, K. | | Deposit date: | 2014-08-21 | | Release date: | 2015-01-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Improving the Properties of Bacterial R-Selective Hydroxynitrile Lyases for Industrial Applications
Chemcatchem, 2015
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7QJL
 | | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | ACETATE ION, BROMIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Snee, M, Levy, C, Katariya, M. | | Deposit date: | 2021-12-16 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7LEB
 | | HIV-1 Protease WT (NL4-3) in Complex with PU2 (LR2-79) | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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3KC0
 | | Crystal structure of human liver FBPase in complex with tricyclic inhibitor 10b | | Descriptor: | Fructose-1,6-bisphosphatase 1, [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid | | Authors: | Takahashi, M, Sone, J, Hanzawa, H. | | Deposit date: | 2009-10-20 | | Release date: | 2010-02-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based drug design of tricyclic 8H-indeno[1,2-d][1,3]thiazoles as potent FBPase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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7LEH
 | | HIV-1 Protease WT (NL4-3) in Complex with PU9 (LR2-80) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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4URT
 | | The crystal structure of a fragment of netrin-1 in complex with FN5- FN6 of DCC | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Finci, L.I, Krueger, N, Sun, X, Zhang, J, Chegkazi, M, Wu, Y, Schenk, G, Mertens, H.D.T, Svergun, D.I, Zhang, Y, Wang, J.-h, Meijers, R. | | Deposit date: | 2014-07-02 | | Release date: | 2014-09-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The Crystal Structure of Netrin-1 in Complex with Dcc Reveals the Bi-Functionality of Netrin-1 as a Guidance Cue
Neuron, 83, 2014
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4US4
 | | Crystal Structure of the Bacterial NSS Member MhsT in an Occluded Inward-Facing State (lipidic cubic phase form) | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, SODIUM ION, ... | | Authors: | Malinauskaite, L, Quick, M, Reinhard, L, Lyons, J.A, Yano, H, Javitch, J.A, Nissen, P. | | Deposit date: | 2014-07-02 | | Release date: | 2014-09-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Mechanism for Intracellular Release of Na+ by Neurotransmitter/Sodium Symporters
Nat.Struct.Mol.Biol., 21, 2014
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4UU3
 | | Ferulic acid decarboxylase from Enterobacter sp. | | Descriptor: | FERULIC ACID DECARBOXYLASE | | Authors: | Hromic, A, Pavkov-Keller, T, Steinkellner, G, Lyskowski, A, Wuensch, C, Gross, J, Fuchs, M, Fauland, K, Glueck, S.M, Faber, K, Gruber, K. | | Deposit date: | 2014-07-24 | | Release date: | 2015-06-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Regioselective Enzymatic Beta-Carboxylation of Para-Hydroxy-Styrene Derivatives Catalyzed by Phenolic Acid Decarboxylases.
Adv. Synth. Catal., 357, 2015
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3KAW
 | | Crystal Structure of PA2107 PROTEIN from Pseudomonas aeruginosa, Northeast Structural Genomics Consortium Target PaR198 | | Descriptor: | SULFATE ION, uncharacterized protein PA2107 | | Authors: | Forouhar, F, Neely, H, Seetharaman, J, Janjua, J, Xiao, R, Maglaqui, M, Wang, D, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2009-10-19 | | Release date: | 2009-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Northeast Structural Genomics Consortium Target PaR198
To be Published
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3KBD
 | | MUTATED NF KAPPA-B SITE, BI MODEL | | Descriptor: | DNA (5'-D(*CP*CP*TP*GP*GP*AP*AP*AP*GP*TP*GP*AP*GP*CP*AP*G)-3'), DNA (5'-D(*CP*TP*GP*CP*TP*CP*AP*CP*TP*TP*TP*CP*CP*AP*GP*G)-3') | | Authors: | Tisne, C, Hartmann, B, Delepierre, M. | | Deposit date: | 1998-11-30 | | Release date: | 1999-10-14 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NF-kappa B binding mechanism: a nuclear magnetic resonance and modeling study of a GGG --> CTC mutation.
Biochemistry, 38, 1999
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