3ISN
| Crystal structure of HIV-1 RT bound to A 6-vinylpyrimidine inhibitor | Descriptor: | 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Ennifar, E, Freisz, S, Bec, G, Dumas, P, Botta, M, Radi, M. | Deposit date: | 2009-08-26 | Release date: | 2010-03-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action Angew.Chem.Int.Ed.Engl., 49, 2010
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3ITH
| Crystal structure of the HIV-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor | Descriptor: | 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Freisz, S, Bec, G, Wolff, P, Dumas, P, Radi, M, Botta, M. | Deposit date: | 2009-08-28 | Release date: | 2010-03-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action Angew.Chem.Int.Ed.Engl., 49, 2010
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6GPH
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPCP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPT
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GQR
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCPP | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPW
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GP4
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPP
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-06 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GQ6
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GR1
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCPP | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GR5
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GP8
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex AMPCPP | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPF
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPPNP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPO
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with cAMP | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-06 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPY
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPPNP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GR3
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPPNP | Descriptor: | AMP PHOSPHORAMIDATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GPR
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with cAMP | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Heat shock protein HSP 90-alpha | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-06 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GQS
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP | Descriptor: | Heat shock protein HSP 90-alpha, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GQU
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with cAMP | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Heat shock protein HSP 90-alpha | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6GR4
| Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | Deposit date: | 2018-06-08 | Release date: | 2018-10-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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5BY9
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4ZQ0
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4O2P
| Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine | Descriptor: | 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Richters, A, Rauh, D. | Deposit date: | 2013-12-17 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma. J.Med.Chem., 58, 2015
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6CR2
| Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2018-03-16 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis. J. Med. Chem., 61, 2018
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4APN
| Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor | Descriptor: | 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Baiocco, P, Ilari, A, Colotti, G, Biava, M. | Deposit date: | 2012-04-04 | Release date: | 2013-04-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Inhibition of Leishmania Infantum Trypanothione Reductase by Azole-Based Compounds: A Comparative Analysis with its Physiological Substrate by X-Ray Crystallography. Chemmedchem, 8, 2013
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