8FE8
| Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile, Reverse transcriptase p51, ... | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors. Commun Chem, 6, 2023
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3TT0
| Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | Deposit date: | 2011-09-13 | Release date: | 2012-06-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase. J.Med.Chem., 54, 2011
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6OID
| Redox Regulation of FN3K from Arabidopsis thaliana | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | Authors: | Wood, Z.A, Kadirvelraj, R, Shrestha, S. | Deposit date: | 2019-04-09 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.365 Å) | Cite: | A redox-active switch in fructosamine-3-kinases expands the regulatory repertoire of the protein kinase superfamily. Sci.Signal., 13, 2020
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6LEV
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LEU
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LHJ
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH | Descriptor: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-09 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LH9
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-07 | Release date: | 2020-12-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LEZ
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LHI
| Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-09 | Release date: | 2020-12-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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2BJE
| Acylphosphatase from Sulfolobus solfataricus. Monclinic P21 space group | Descriptor: | ACYLPHOSPHATASE, CHLORIDE ION, SULFATE ION | Authors: | Rosano, C, Zuccotti, S. | Deposit date: | 2005-02-02 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure, Conformational Stability, and Enzymatic Properties of Acylphosphatase from the Hyperthermophile Sulfolobus Solfataricus. Proteins: Struct., Funct., Bioinf., 62, 2006
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2BJD
| Sulfolobus Solfataricus Acylphosphatase. Triclinic space group | Descriptor: | ACYLPHOSPHATASE, CADMIUM ION, CHLORIDE ION, ... | Authors: | Rosano, C, Zuccotti, S, Bolognesi, M. | Deposit date: | 2005-02-02 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Structure, Conformational Stability, and Enzymatic Properties of Acylphosphatase from the Hyperthermophile Sulfolobus Solfataricus. Proteins: Struct., Funct., Bioinf., 62, 2006
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8R8D
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6UL5
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | Deposit date: | 2019-10-06 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel. J.Med.Chem., 63, 2020
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1JFW
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2GV1
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7Z2D
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7Z29
| Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | Authors: | Singh, A.K, Das, K. | Deposit date: | 2022-02-26 | Release date: | 2022-07-20 | Last modified: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (3.38 Å) | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine. Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z2E
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3QXG
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron complexed with calcium, a closed cap conformation | Descriptor: | ACETATE ION, CALCIUM ION, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-03-01 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QU7
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with calcium and phosphate | Descriptor: | ACETATE ION, CALCIUM ION, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QU5
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp11asn mutant | Descriptor: | CHLORIDE ION, INORGANIC PYROPHOSPHATASE | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QU2
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, a closed cap conformation | Descriptor: | CHLORIDE ION, CITRIC ACID, GLYCEROL, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QUT
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant, an open cap conformation | Descriptor: | CHLORIDE ION, D-MALATE, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-24 | Release date: | 2011-04-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QUC
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asn mutant complexed with sulfate | Descriptor: | INORGANIC PYROPHOSPHATASE, SULFATE ION | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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3QYP
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asn mutant complexed with calcium and phosphate | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-03-03 | Release date: | 2011-04-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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