6PJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pj1 by Molmil](/molmil-images/mine/6pj1) | Crystal structure of HCV NS3/4A D168A protease in complex with P4-4(AJ-74) | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclopentyl [(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, NS3/4A 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 (1.89 Å) | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors. Mbio, 11, 2020
|
|
6PJL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pjl by Molmil](/molmil-images/mine/6pjl) | HIV-1 Protease NL4-3 WT in Complex with LR3-95 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]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 (1.993 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
4E4D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e4d by Molmil](/molmil-images/mine/4e4d) | Crystal structure of mouse RANKL-OPG complex | Descriptor: | CHLORIDE ION, Tumor necrosis factor ligand superfamily member 11, soluble form, ... | Authors: | Nelson, C.A, Fremont, D.H. | Deposit date: | 2012-03-12 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | RANKL Employs Distinct Binding Modes to Engage RANK and the Osteoprotegerin Decoy Receptor. Structure, 20, 2012
|
|
6MX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mx0 by Molmil](/molmil-images/mine/6mx0) | Crystal structure of human STING apoprotein (G230A, H232R, R293Q) | Descriptor: | CALCIUM ION, Stimulator of interferon genes protein | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
|
|
6N6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6n6w by Molmil](/molmil-images/mine/6n6w) | OXA-23 mutant F110A/M221A neutral pH form | Descriptor: | Beta-lactamase oxa23 | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2018-11-27 | Release date: | 2018-12-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases. Antimicrob. Agents Chemother., 63, 2019
|
|
2BJV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bjv by Molmil](/molmil-images/mine/2bjv) | Crystal Structure of PspF(1-275) R168A mutant | Descriptor: | PSP OPERON TRANSCRIPTIONAL ACTIVATOR | Authors: | Rappas, M, Schumacher, J, Beuron, F, Niwa, H, Bordes, P, Wigneshweraraj, S, Keetch, C.A, Robinson, C.V, Buck, M, Zhang, X. | Deposit date: | 2005-02-08 | Release date: | 2005-03-31 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Insights Into the Activity of Enhancer-Binding Proteins Science, 307, 2005
|
|
4DQE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dqe by Molmil](/molmil-images/mine/4dqe) | Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, Aspartyl protease | Authors: | Schiffer, C.A, Mittal, S. | Deposit date: | 2012-02-15 | Release date: | 2012-03-07 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
|
|
6MQ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mq4 by Molmil](/molmil-images/mine/6mq4) | GH5-4 broad specificity endoglucanase from Hungateiclostridium cellulolyticum | Descriptor: | DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | Authors: | Bingman, C.A, Smith, R.W, Glasgow, E.M, Fox, B.G. | Deposit date: | 2018-10-09 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 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
|
|
6P6L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6l by Molmil](/molmil-images/mine/6p6l) | HCV NS3/4A protease domain of genotype 1a 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, 1,2-ETHANEDIOL, ... | 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 (1.728 Å) | Cite: | HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir To Be Published
|
|
6P6S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6s by Molmil](/molmil-images/mine/6p6s) | HCV NS3/4A protease domain of genotype 3a 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, 1,2-ETHANEDIOL, ... | 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 Å) | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences To Be Published
|
|
6P6V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6v by Molmil](/molmil-images/mine/6p6v) | HCV NS3/4A protease domain of genotype 5a 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, 1,2-ETHANEDIOL, ... | 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 Å) | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences To Be Published
|
|
2BEU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2beu by Molmil](/molmil-images/mine/2beu) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-30 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
|
|
6MZX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mzx by Molmil](/molmil-images/mine/6mzx) | |
2I0A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i0a by Molmil](/molmil-images/mine/2i0a) | Crystal Structure of KB-19 complexed with wild type HIV-1 protease | Descriptor: | (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, GLYCEROL, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | Deposit date: | 2006-08-10 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands. J.Med.Chem., 49, 2006
|
|
6N07
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6n07 by Molmil](/molmil-images/mine/6n07) | |
6P6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6a by Molmil](/molmil-images/mine/6p6a) | Structure of Mouse Importin alpha - NIT2 NLS peptide complex | Descriptor: | Importin subunit alpha-1, Nitrogen catabolic enzyme regulatory protein | Authors: | Bernardes, N.E, Fukuda, C.A, Silva, T.D, Oliveira, H.C, Fontes, M.R.M. | Deposit date: | 2019-06-03 | Release date: | 2020-01-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Comparative study of the interactions between fungal transcription factor nuclear localization sequences with mammalian and fungal importin-alpha. Sci Rep, 10, 2020
|
|
2CMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cmn by Molmil](/molmil-images/mine/2cmn) | A Proximal Arginine Residue in the Switching Mechanism of the FixL Oxygen Sensor | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SENSOR PROTEIN FIXL | Authors: | Gilles-Gonzalez, M.-A, Caceres, A.I, Silva Sousa, E.H, Tomchick, D.R, Brautigam, C.A, Gonzalez, C, Machius, M. | Deposit date: | 2006-05-11 | Release date: | 2007-05-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A Proximal Arginine R206 Participates in Switching of the Bradyrhizobium Japonicum Fixl Oxygen Sensor J.Mol.Biol., 360, 2006
|
|
6P6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6o by Molmil](/molmil-images/mine/6p6o) | HCV NS3/4A protease domain of genotype 1a D168E 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, CHLORIDE ION, ... | 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 (2.002 Å) | Cite: | HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir To Be Published
|
|
6P6T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p6t by Molmil](/molmil-images/mine/6p6t) | HCV NS3/4A protease domain of genotype 4a 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 (2.3 Å) | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences To Be Published
|
|
6PJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pje by Molmil](/molmil-images/mine/6pje) | HIV-1 Protease NL4-3 WT in Complex with LR2-43 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}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 (1.922 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
6PJO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pjo by Molmil](/molmil-images/mine/6pjo) | HIV-1 Protease NL4-3 WT in Complex with LR2-42 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | 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: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
6P99
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p99 by Molmil](/molmil-images/mine/6p99) | OXA-48 carbapanemase, ertapenem complex | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-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: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Insights into the Mechanism of Carbapenemase Activity of the OXA-48 beta-Lactamase. Antimicrob.Agents Chemother., 63, 2019
|
|
6PQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pqc by Molmil](/molmil-images/mine/6pqc) | Structure of cefotaxime-CDD-1 beta-lactamase complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2019-07-09 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structures of CDD-1, the intrinsic class D beta-lactamase from the pathogenic Gram-positive bacterium Clostridioides difficile, and its complex with cefotaxime. J.Struct.Biol., 208, 2019
|
|
2ICY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2icy by Molmil](/molmil-images/mine/2icy) | Crystal Structure of a Putative UDP-glucose Pyrophosphorylase from Arabidopsis Thaliana with Bound UDP-glucose | Descriptor: | DIMETHYL SULFOXIDE, Probable UTP-glucose-1-phosphate uridylyltransferase 2, URIDINE-5'-DIPHOSPHATE-GLUCOSE, ... | Authors: | McCoy, J.G, Wesenberg, G.E, Phillips Jr, G.N, Bitto, E, Bingman, C.A, Center for Eukaryotic Structural Genomics (CESG) | Deposit date: | 2006-09-13 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structure and Dynamics of UDP-Glucose Pyrophosphorylase from Arabidopsis thaliana with Bound UDP-Glucose and UTP. J.Mol.Biol., 366, 2007
|
|
8ASJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8asj by Molmil](/molmil-images/mine/8asj) | Four subunit cytochrome b-c1 complex from Rhodobacter sphaeroides in native nanodiscs - focussed refinement in the b-c conformation | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Cytochrome b, Cytochrome b-c1 subunit IV, ... | Authors: | Swainsbury, D.J.K, Hawkings, F.R, Martin, E.C, Musial, S, Salisbury, J.H, Jackson, P.J, Farmer, D.A, Johnson, M.P, Siebert, C.A, Hitchcock, A, Hunter, C.N. | Deposit date: | 2022-08-19 | Release date: | 2023-03-15 | Last modified: | 2023-03-22 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Cryo-EM structure of the four-subunit Rhodobacter sphaeroides cytochrome bc 1 complex in styrene maleic acid nanodiscs. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|