3RG0
| Structural and functional relationships between the lectin and arm domains of calreticulin | Descriptor: | CALCIUM ION, Calreticulin | Authors: | Kozlov, G, Pocanschi, C.L, Brockmeier, U, Williams, D.B, Gehring, K. | Deposit date: | 2011-04-07 | Release date: | 2011-06-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Structural and Functional Relationships between the Lectin and Arm Domains of Calreticulin. J.Biol.Chem., 286, 2011
|
|
6DIT
| Crystal structure of HCV NS3/4A protease in complex with P4-2 (JZ01-19) | Descriptor: | NS3 protease, ZINC ION, pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.789 Å) | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published
|
|
4A01
| Crystal Structure of the H-Translocating Pyrophosphatase | Descriptor: | DECYL-BETA-D-MALTOPYRANOSIDE, IMIDODIPHOSPHORIC ACID, MAGNESIUM ION, ... | Authors: | Lin, S.-M, Tsai, J.-Y, Hsiao, C.-D, Chiu, C.-L, Pan, R.-L, Sun, Y.-J. | Deposit date: | 2011-09-07 | Release date: | 2012-03-28 | Last modified: | 2012-04-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal Structure of a Membrane Embedded H1-Translocating Pyrophosphatase Nature, 484, 2012
|
|
3VKX
| Structure of PCNA | Descriptor: | 3,5,3'TRIIODOTHYRONINE, CHLORIDE ION, Proliferating cell nuclear antigen, ... | Authors: | Hashimoto, H, Hishiki, A, Shimizu, T, Sato, M, Punchihewa, C, Connelly, M, Actis, M, Waddell, B, Pagala, V, Fujii, N. | Deposit date: | 2011-11-26 | Release date: | 2012-03-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of small molecule proliferating cell nuclear antigen (PCNA) inhibitor that disrupts interactions with PIP-box proteins and inhibits DNA replication J.Biol.Chem., 287, 2012
|
|
3MXD
| Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2010-05-07 | Release date: | 2010-11-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones. J.Med.Chem., 53, 2010
|
|
3H60
| Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Mn2+ atoms | Descriptor: | MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
3H64
| Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with endothall | Descriptor: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
1BD6
| 7-FE FERREDOXIN FROM BACILLUS SCHLEGELII, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | 7-FE FERREDOXIN, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER | Authors: | Aono, S, Bentrop, D, Bertini, I, Donaire, A, Luchinat, C, Niikura, Y, Rosato, A. | Deposit date: | 1998-05-06 | Release date: | 1998-06-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the oxidized Fe7S8 ferredoxin from the thermophilic bacterium Bacillus schlegelii by 1H NMR spectroscopy. Biochemistry, 37, 1998
|
|
1Y93
| Crystal structure of the catalytic domain of human MMP12 complexed with acetohydroxamic acid at atomic resolution | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | Deposit date: | 2004-12-14 | Release date: | 2005-04-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
3H66
| Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms | Descriptor: | Serine/threonine-protein phosphatase 5, ZINC ION | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
|
|
5A7M
| The structure of Hypocrea jecorina beta-xylosidase Xyl3A (Bxl1) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mikkelsen, N.E, Gudmundsson, M, Karkehabadi, S, Hansson, H, Sandgren, M, Larenas, E, Mitchinson, C, Keleman, B, Kaper, T. | Deposit date: | 2015-07-08 | Release date: | 2016-08-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Th Crystal Structure of a Fungal Glycoside Hydrolase Family 3 Beta-Xylosidase, Xyl3A from Hypocrea Jecorina To be Published
|
|
3EM3
| |
3EM4
| Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. | Deposit date: | 2008-09-23 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and Structural studies on atazanavir-specific I50L drug-resistant HIV-1 protease mutant To be Published
|
|
2QI4
| Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease | Descriptor: | ACETATE ION, N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
|
|
2JPZ
| Human telomere DNA quadruplex structure in K+ solution hybrid-2 form | Descriptor: | DNA (26-MER) | Authors: | Dai, J, Carver, M, Punchihewa, C, Jones, R, Yang, D. | Deposit date: | 2007-05-25 | Release date: | 2007-12-04 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure of the Hybrid-2 type intramolecular human telomeric G-quadruplex in K+ solution: insights into structure polymorphism of the human telomeric sequence Nucleic Acids Res., 35, 2007
|
|
4QJ2
| |
4QJA
| |
4QJ7
| |
2JXY
| Solution structure of the hemopexin-like domain of MMP12 | Descriptor: | CALCIUM ION, Macrophage metalloelastase | Authors: | Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M. | Deposit date: | 2007-12-01 | Release date: | 2008-05-27 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12 J.Am.Chem.Soc., 130, 2008
|
|
1CKU
| AB INITIO SOLUTION AND REFINEMENT OF TWO HIGH POTENTIAL IRON PROTEIN STRUCTURES AT ATOMIC RESOLUTION | Descriptor: | IRON/SULFUR CLUSTER, PROTEIN (HIPIP) | Authors: | Parisini, E, Capozzi, F, Lubini, P, Lamzin, V, Luchinat, C, Sheldrick, G.M. | Deposit date: | 1999-04-24 | Release date: | 1999-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ab initio solution and refinement of two high-potential iron protein structures at atomic resolution. Acta Crystallogr.,Sect.D, 55, 1999
|
|
3B6H
| Crystal structure of human prostacyclin synthase in complex with inhibitor minoxidil | Descriptor: | 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE, PROTOPORPHYRIN IX CONTAINING FE, Prostacyclin synthase, ... | Authors: | Li, Y.-C, Chiang, C.-W, Yeh, H.-C, Hsu, P.-Y, Whitby, F.G, Wang, L.-H, Chan, N.-L. | Deposit date: | 2007-10-29 | Release date: | 2007-11-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change J.Biol.Chem., 283, 2008
|
|
3B99
| Crystal structure of zebrafish prostacyclin synthase (cytochrome P450 8A1) in complex with substrate analog U51605 | Descriptor: | (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid, PROTOPORPHYRIN IX CONTAINING FE, Prostaglandin I2 synthase | Authors: | Li, Y.-C, Chiang, C.-W, Yeh, H.-C, Hsu, P.-Y, Whitby, F.G, Wang, L.-H, Chan, N.-L. | Deposit date: | 2007-11-03 | Release date: | 2007-11-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change J.Biol.Chem., 283, 2008
|
|
1X95
| Solution structure of the DNA-hexamer ATGCAT complexed with DNA Bis-intercalating Anticancer Drug XR5944 (MLN944) | Descriptor: | 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM, 5'-D(*AP*TP*GP*CP*AP*T)-3' | Authors: | Dai, J, Punchihewa, C, Mistry, P, Ooi, A.T, Yang, D. | Deposit date: | 2004-08-19 | Release date: | 2004-09-28 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Novel DNA bis-intercalation by MLN944, a potent clinical bisphenazine anticancer drug. J.Biol.Chem., 279, 2004
|
|
2KRJ
| High-Resolution Solid-State NMR Structure of a 17.6 kDa Protein | Descriptor: | COBALT (II) ION, Macrophage metalloelastase | Authors: | Bertini, I, Bhaumik, A, De Pa pe, G, Griffin, R.G, Lelli, M, Lewandowski, J.R, Luchinat, C. | Deposit date: | 2009-12-18 | Release date: | 2010-02-23 | Last modified: | 2024-05-01 | Method: | SOLID-STATE NMR | Cite: | High-resolution solid-state NMR structure of a 17.6 kDa protein. J.Am.Chem.Soc., 132, 2010
|
|
3B98
| Crystal structure of zebrafish prostacyclin synthase (cytochrome P450 8A1) | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Prostaglandin I2 synthase | Authors: | Li, Y.-C, Chiang, C.-W, Yeh, H.-C, Hsu, P.-Y, Whitby, F.G, Wang, L.-H, Chan, N.-L. | Deposit date: | 2007-11-03 | Release date: | 2007-11-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change J.Biol.Chem., 283, 2008
|
|