7LEF
 
 | | HIV-1 Protease WT (NL4-3) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)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 (1.93 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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7LE8
 | | HIV-1 Protease WT (NL4-3) in Complex with PD4 (LR4-23) | | Descriptor: | Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)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 (1.644 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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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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6DDQ
 | | Crystal structure of the double mutant (R39Q/D52N) of the full-length NT5C2 in the basal state | | Descriptor: | 1,2-ETHANEDIOL, Cytosolic purine 5'-nucleotidase, PHOSPHATE ION | | Authors: | Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L. | | Deposit date: | 2018-05-10 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia.
Cancer Cell, 34, 2018
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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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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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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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7LE6
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass10 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)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 (1.962 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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7LEA
 | | HIV-1 Protease WT (NL4-3) in Complex with PU1 (LR3-46) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)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 (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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7LE5
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass9 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)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 (1.863 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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7LE9
 | | HIV-1 Protease WT (NL4-3) in Complex with PD5 (LR4-22) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)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 (1.797 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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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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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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2GF9
 | | Crystal structure of human RAB3D in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-3D, ... | | Authors: | Hong, B, Wang, J, Shen, L, Tempel, W, Landry, R, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-03-21 | | Release date: | 2006-05-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal structure of human RAB3D in complex with GDP
To be Published
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6DVK
 | | Computationally designed mini tetraloop-tetraloop receptor by the RNAMake program - construct 6 (miniTTR 6) | | Descriptor: | COBALT (II) ION, MAGNESIUM ION, RNA (95-MER) | | Authors: | Eiler, D.R, Yesselman, J.D, Costantino, D.A, Das, R, Kieft, J.S. | | Deposit date: | 2018-06-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Computational design of three-dimensional RNA structure and function.
Nat Nanotechnol, 14, 2019
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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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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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2GC4
 | | Structural comparison of the oxidized ternary electron transfer complex of methylamine dehydrogenase, amicyanin and cytochrome c551i from Paracoccus denitrificans with the substrate-reduced, copper free complex at 1.9 A resolution. | | Descriptor: | Amicyanin, COPPER (II) ION, Cytochrome c-L, ... | | Authors: | Chen, Z, Durley, R, Davidson, V.L, Mathews, F.S. | | Deposit date: | 2006-03-13 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural comparison of the oxidized ternary electron transfer complex of methylamine dehydrogenase, amicyanin and cytochrome c551i from Paracoccus denitrificans with the substrate-reduced, copper free complex at 1.9 A resolution.
To be Published
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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7LPY
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6DPW
 | | Undecorated GTPgammaS microtubule | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Zhang, R, Nogales, E. | | Deposit date: | 2018-06-09 | | Release date: | 2018-07-04 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Separating the effects of nucleotide and EB binding on microtubule structure.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7LPZ
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6DRG
 | | NMR solution structure of wild type hFABP1 with GW7647 | | Descriptor: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | Deposit date: | 2018-06-11 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
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