2QI6
| Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease | Descriptor: | N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 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
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3CBR
| Crystal structure of human Transthyretin (TTR) at pH3.5 | Descriptor: | Transthyretin | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Snee, W.C, Kelly, J.W, C Sacchettini, J. | Deposit date: | 2008-02-22 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insight into pH-induced conformational changes within the native human transthyretin tetramer. J.Mol.Biol., 382, 2008
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2QI1
| Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease | Descriptor: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 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
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2QHY
| Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | Descriptor: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 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
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2QI0
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3CB7
| The crystallographic structure of the digestive lysozyme 2 from Musca domestica at 1.9 Ang. | Descriptor: | ACETIC ACID, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Cancado, F.C, Valerio, A.A, Marana, S.R, Barbosa, J.A.R.G. | Deposit date: | 2008-02-21 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystallographic structure of the digestive lysozyme 2 from Musca domestica at 1.9 Ang. To be Published
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2RL3
| Crystal structure of the OXA-10 W154H mutant at pH 7 | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase PSE-2, GLYCEROL, ... | Authors: | Vercheval, L, Kerff, F, Herman, R, Sauvage, E, Guiet, R, Charlier, P, Frere, J.-M, Galleni, M. | Deposit date: | 2007-10-18 | Release date: | 2008-10-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Critical role of tryptophan 154 for the activity and stability of class D beta-lactamases. Biochemistry, 48, 2009
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3D2T
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3AAX
| Crystal structure of probable thiosulfate sulfurtransferase cysa3 (RV3117) from Mycobacterium tuberculosis: monoclinic FORM | Descriptor: | Putative thiosulfate sulfurtransferase | Authors: | Sankaranarayanan, R, Witholt, S.J, Cherney, M.M, Garen, C.R, Cherney, L.T, James, M.N.G, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2009-11-28 | Release date: | 2009-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of probable thiosulfate sulfurtransferase CysA3 (Rv3117) from Mycobacterium tuberculosis To be Published
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3D7P
| Crystal structure of human Transthyretin (TTR) at pH 4.0 | Descriptor: | Transthyretin | Authors: | Palaninathan, S.K, Mohamedmohaideen, N.N, Snee, W.C, Kelly, J.W, Sacchettini, J.C. | Deposit date: | 2008-05-21 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural insight into pH-induced conformational changes within the native human transthyretin tetramer. J.Mol.Biol., 382, 2008
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2XQB
| Crystal Structure of anti-IL-15 Antibody in Complex with human IL-15 | Descriptor: | ANTI-IL-15 ANTIBODY, INTERLEUKIN 15, SULFATE ION | Authors: | Lowe, D.C, Gerhardt, S, Ward, A, Hargreaves, D, Anderson, M, StGallay, S, Vousden, K, Ferraro, F, Pauptit, R.A, Cochrane, D, Pattison, D.V, Buchanan, C, Popovic, B, Finch, D.K, Wilkinson, T, Sleeman, M, Vaughan, T.J, Cruwys, S, Mallinder, P.R. | Deposit date: | 2010-09-01 | Release date: | 2010-12-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Engineering a High Affinity Anti-Il-15 Antibody: Crystal Structure Reveals an Alpha-Helix in Vh Cdr3 as Key Component of Paratope. J.Mol.Biol., 406, 2011
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2V54
| Crystal structure of vaccinia virus thymidylate kinase bound to TDP | Descriptor: | MAGNESIUM ION, PYROPHOSPHATE 2-, THYMIDINE-5'-DIPHOSPHATE, ... | Authors: | Caillat, C, Topalis, D, Agrofoglio, L.A, Pochet, S, Balzarini, J, Deville-Bonne, D, Meyer, P. | Deposit date: | 2008-10-01 | Release date: | 2008-10-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of Poxvirus Thymidylate Kinase: An Unexpected Dimerization Has Implications for Antiviral Therapy Proc.Natl.Acad.Sci.USA, 105, 2008
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2VRO
| Crystal structure of aldehyde dehydrogenase from Burkholderia xenovorans LB400 | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ALDEHYDE DEHYDROGENASE, HEXAETHYLENE GLYCOL, ... | Authors: | Bains, J, Boulanger, M.J. | Deposit date: | 2008-04-09 | Release date: | 2008-04-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and Biochemical Characterization of a Novel Aldehyde Dehydrogenase Encoded by the Benzoate Oxidation (Box) Pathway in Burkholderia Xenovorans Lb400 J.Mol.Biol., 379, 2008
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2WGI
| Crystal structure of the acyl-enzyme OXA-10 W154A-benzylpenicillin at pH 6 | Descriptor: | BETA-LACTAMASE OXA-10, GLYCEROL, OPEN FORM - PENICILLIN G | Authors: | Vercheval, L, Falzone, C, Sauvage, E, Herman, R, Charlier, P, Galleni, M, Kerff, F. | Deposit date: | 2009-04-20 | Release date: | 2009-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Critical Role of Tryptophan 154 for the Activity and Stability of Class D Beta-Lactamases. Biochemistry, 48, 2009
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2W43
| Structure of L-haloacid dehalogenase from S. tokodaii | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, HYPOTHETICAL 2-HALOALKANOIC ACID DEHALOGENASE, PHOSPHATE ION | Authors: | Rye, C.A, Isupov, M.N, Lebedev, A.A, Littlechild, J.A. | Deposit date: | 2008-11-21 | Release date: | 2008-12-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Biochemical and Structural Studies of a L-Haloacid Dehalogenase from the Thermophilic Archaeon Sulfolobus Tokodaii. Extremophiles, 13, 2009
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3F8E
| Coumarins are a novel class of suicide carbonic anhydrase inhibitors | Descriptor: | (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Temperini, C, Maresca, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-11-12 | Release date: | 2009-10-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Non-Zinc Mediated Inhibition of Carbonic Anhydrases: Coumarins Are a New Class of Suicide Inhibitors J.Am.Chem.Soc., 131, 2009
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3AAY
| Crystal structure of probable thiosulfate sulfurtransferase CYSA3 (RV3117) from Mycobacterium tuberculosis: orthorhombic form | Descriptor: | GLYCEROL, Putative thiosulfate sulfurtransferase, SULFATE ION | Authors: | Sankaranarayanan, R, Witholt, S.J, Cherney, M.M, Garen, C.R, Cherney, L.T, James, M.N.G, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2009-11-28 | Release date: | 2009-12-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of probable thiosulfate sulfurtransferase CysA3 (Rv3117) from Mycobacterium tuberculosis To be Published
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2W11
| Structure of the L-2-haloacid dehalogenase from Sulfolobus tokodaii | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 2-HALOALKANOIC ACID DEHALOGENASE | Authors: | Rye, C.A, Isupov, M.N, Lebedev, A.A, Littlechild, J.A. | Deposit date: | 2008-10-13 | Release date: | 2008-12-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Biochemical and Structural Studies of a L-Haloacid Dehalogenase from the Thermophilic Archaeon Sulfolobus Tokodaii. Extremophiles, 13, 2009
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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
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2QI3
| Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | Descriptor: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | 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 (1.95 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
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2QI5
| Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease | Descriptor: | N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 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
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2QHZ
| Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | Descriptor: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-07-03 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 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
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5QQP
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QTT
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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