6P96
 
 | | OXA-48 carbapanemase, apo form | | Descriptor: | Beta-lactamase, CADMIUM ION, CALCIUM ION, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2019-06-10 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Insights into the Mechanism of Carbapenemase Activity of the OXA-48 beta-Lactamase.
Antimicrob.Agents Chemother., 63, 2019
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6P9C
 | | OXA-48 carbapanemase, doripenem complex | | Descriptor: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CADMIUM ION, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2019-06-10 | | Release date: | 2019-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights into the Mechanism of Carbapenemase Activity of the OXA-48 beta-Lactamase.
Antimicrob.Agents Chemother., 63, 2019
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6WQP
 | | GH5-4 broad specificity endoglucanase from Ruminococcus champanellensis | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, Endoglucanase, ... | | Authors: | Bianchetti, C.M, Bingman, C.A, Smith, R.W, Glasgow, E.M, Fox, B.G. | | Deposit date: | 2020-04-29 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A structural and kinetic survey of GH5_4 endoglucanases reveals determinants of broad substrate specificity and opportunities for biomass hydrolysis.
J.Biol.Chem., 295, 2020
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1I5J
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3OTI
 | | Crystal Structure of CalG3, Calicheamicin Glycostyltransferase, TDP and calicheamicin T0 bound form | | Descriptor: | CHLORIDE ION, CalG3, Calicheamicin T0, ... | | Authors: | Chang, A, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2010-09-11 | | Release date: | 2010-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Complete set of glycosyltransferase structures in the calicheamicin biosynthetic pathway reveals the origin of regiospecificity.
Proc.Natl.Acad.Sci.USA, 108, 2011
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6P6Q
 | | HCV NS3/4A protease domain of genotype 1a3a chimera in complex with grazoprevir | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Non-structural protein 4A,Serine protease NS3, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
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6P6Z
 | | HCV NS3/4A protease domain of genotype 4a with an extended linker in complex with glecaprevir | | Descriptor: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, Non-structural protein 4A,Serine protease NS3, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.294 Å) | | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
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6PIV
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-7 (NR03-77) | | Descriptor: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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6PJ0
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-5 (NR01-97) | | Descriptor: | 1,2-ETHANEDIOL, 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4 Aprotease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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6PJK
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-29 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, 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: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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4ORK
 | | Crystal Structure of the Phosphotransferase Domain of the Bifunctional Aminoglycoside Resistance Enzyme AAC(6')-Ie-APH(2'')-Ia | | Descriptor: | Bifunctional AAC/APH, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Smith, C.A, Toth, M, Bhattacharya, M, Frase, H, Vakulenko, S.B. | | Deposit date: | 2014-02-11 | | Release date: | 2014-07-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the phosphotransferase domain of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia.
Acta Crystallogr.,Sect.D, 70, 2014
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6WPE
 | | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A. | | Deposit date: | 2020-04-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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6LA9
 | | 349 bp di-nucleosome harboring cohesive DNA termini assembled with linker histone H1.0 (high cryoprotectant) | | Descriptor: | CALCIUM ION, DNA (349-MER), Histone H1.0, ... | | Authors: | Adhireksan, Z, Sharma, D, Lee, P.L, Davey, C.A. | | Deposit date: | 2019-11-12 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Near-atomic resolution structures of interdigitated nucleosome fibres.
Nat Commun, 11, 2020
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1I30
 | | E. Coli Enoyl Reductase +NAD+SB385826 | | Descriptor: | 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Seefeld, M.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | | Deposit date: | 2001-02-12 | | Release date: | 2002-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents.
Bioorg.Med.Chem.Lett., 11, 2001
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6OZC
 | | BG505 SOSIP.664 with 2G12 Fab2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2G12 Fab Heavy chain, ... | | Authors: | Cottrell, C.A, Ward, A.B. | | Deposit date: | 2019-05-15 | | Release date: | 2020-05-20 | | Last modified: | 2020-08-19 | | Method: | ELECTRON MICROSCOPY (3.79 Å) | | Cite: | Networks of HIV-1 Envelope Glycans Maintain Antibody Epitopes in the Face of Glycan Additions and Deletions.
Structure, 28, 2020
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1IAU
 | | HUMAN GRANZYME B IN COMPLEX WITH AC-IEPD-CHO | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GRANZYME B, ... | | Authors: | Rotonda, J, Garcia-Calvo, M, Bull, H.G, Geissler, W.M, McKeever, B.M, Willoughby, C.A, Thornberry, N.A, Becker, J.W. | | Deposit date: | 2001-03-23 | | Release date: | 2001-05-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The three-dimensional structure of human granzyme B compared to caspase-3, key mediators of cell death with cleavage specificity for aspartic acid in P1.
Chem.Biol., 8, 2001
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6MB3
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8D3G
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8D3J
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8D3E
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8D3O
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8D3I
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8D3H
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8D3N
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8D3K
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