1D11
 
 | | INTERACTIONS BETWEEN AN ANTHRACYCLINE ANTIBIOTIC AND DNA MOLECULAR STRUCTURE OF DAUNOMYCIN COMPLEXED TO D(CPGPTPAPCPG) AT 1.2-ANGSTROMS RESOLUTION | | Descriptor: | DAUNOMYCIN, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), SODIUM ION | | Authors: | Wang, A.H.-J, Ughetto, G, Quigley, G.J, Rich, A. | | Deposit date: | 1989-10-20 | | Release date: | 1990-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Interactions between an anthracycline antibiotic and DNA: molecular structure of daunomycin complexed to d(CpGpTpApCpG) at 1.2-A resolution.
Biochemistry, 26, 1987
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1D32
 | | DRUG-INDUCED DNA REPAIR: X-RAY STRUCTURE OF A DNA-DITERCALINIUM COMPLEX | | Descriptor: | DITERCALINIUM, DNA (5'-D(*CP*GP*CP*G)-3') | | Authors: | Gao, Q, Williams, L.D, Egli, M, Rabinovich, D, Chen, S.-L, Quigley, G.J, Rich, A. | | Deposit date: | 1991-01-23 | | Release date: | 1992-04-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Drug-induced DNA repair: X-ray structure of a DNA-ditercalinium complex.
Proc.Natl.Acad.Sci.USA, 88, 1991
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7LDY
 | | HIV-1 Protease WT (NL4-3) in Complex with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]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: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.984 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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7LE0
 | | HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]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: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 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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7LE2
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass4 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-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: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.971 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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7LE1
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass2 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]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: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.001 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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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, 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: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 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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1D13
 | | MOLECULAR STRUCTURE OF AN A-DNA DECAMER D(ACCGGCCGGT) | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*GP*CP*CP*GP*GP*T)-3') | | Authors: | Frederick, C.A, Quigley, G.J, Teng, M.-K, Coll, M, Van Der Marel, G.A, Van Boom, J.H, Rich, A, Wang, A.H.-J. | | Deposit date: | 1989-10-20 | | Release date: | 1990-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular structure of an A-DNA decamer d(ACCGGCCGGT).
Eur.J.Biochem., 181, 1989
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6Q4W
 | | Structure of MPT-1, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana | | Descriptor: | LmxM MPT-1 | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q6K
 | | Crystal structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol activity based probe with Cy5 tag (ME569) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2018-12-11 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish.
J.Am.Chem.Soc., 141, 2019
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6Q7J
 | | GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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3S0Z
 | | Crystal structure of New Delhi Metallo-beta-lactamase (NDM-1) | | Descriptor: | Metallo-beta-lactamase, ZINC ION | | Authors: | Guo, Y, Wang, J, Niu, G.J, Shui, W.Q, Sun, Y.N, Lou, Z.Y, Rao, Z.H. | | Deposit date: | 2011-05-13 | | Release date: | 2011-06-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A structural view of the antibiotic degradation enzyme NDM-1 from a superbug.
Protein Cell, 2011
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6QG9
 | | Crystal structure of Ideonella sakaiensis MHETase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
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3QKT
 | | Rad50 ABC-ATPase with adjacent coiled-coil region in complex with AMP-PNP | | Descriptor: | DNA double-strand break repair rad50 ATPase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Williams, G.J, Williams, R.S, Arvai, A, Moncalian, G, Tainer, J.A. | | Deposit date: | 2011-02-01 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | ABC ATPase signature helices in Rad50 link nucleotide state to Mre11 interface for DNA repair.
Nat.Struct.Mol.Biol., 18, 2011
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6Q4Z
 | | Structure of an inactive variant (D94N) of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with beta-1,2-mannobiose | | Descriptor: | LmxM MPT-2 D94N, beta-D-mannopyranose-(1-2)-alpha-D-mannopyranose | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Kloehn, J, Viera-Lara, M, Stanton, L, Cobbold, S, Pires, D.E, Hanssen, E, Parker, M.W, Ascher, D.B, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6QE8
 | | Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe | | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase A, ... | | Authors: | Wu, L, Rowland, R.J, Davies, G.J. | | Deposit date: | 2019-01-07 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6Q7I
 | | GH3 exo-beta-xylosidase (XlnD) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6Q8N
 | | GH10 endo-xylanase in complex with xylobiose epoxide inhibitor | | Descriptor: | (1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-15 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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8PEJ
 | | CjGH35 with a Galactosidase Activity-Based Probe | | Descriptor: | (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W.A, Davies, G.J. | | Deposit date: | 2023-06-14 | | Release date: | 2023-10-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The development of a broad-spectrum retaining beta-exo-galactosidase activity-based probe.
Org.Biomol.Chem., 21, 2023
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6Q50
 | | Structure of MPT-4, a mannose phosphorylase from Leishmania mexicana, in complex with phosphate ion | | Descriptor: | 1,2-ETHANEDIOL, MPT-4, PHOSPHATE ION, ... | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q8M
 | | GH10 endo-xylanase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-xylanase, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-15 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6QGA
 | | Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-hydroxyethylcarbamoyl)benzoic acid, CALCIUM ION, ... | | Authors: | Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
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6QGC
 | | PETase from Ideonella sakaiensis without ligand | | Descriptor: | CHLORIDE ION, Poly(ethylene terephthalate) hydrolase, SULFATE ION | | Authors: | Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
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6QGB
 | | Crystal structure of Ideonella sakaiensis MHETase bound to benzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZOIC ACID, CALCIUM ION, ... | | Authors: | Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
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6NZK
 | | Structural basis for human coronavirus attachment to sialic acid receptors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike surface glycoprotein, ... | | Authors: | Tortorici, M.A, Walls, A.C, Lang, Y, Wang, C, Li, Z, Koerhuis, D, Boons, G.J, Bosch, B.J, Rey, F.A, de Groot, R, Veesler, D. | | Deposit date: | 2019-02-13 | | Release date: | 2019-06-05 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural basis for human coronavirus attachment to sialic acid receptors.
Nat.Struct.Mol.Biol., 26, 2019
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