3DQS
 
 | | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2008-07-09 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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3DRR
 | | HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e | | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Yan, Y. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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3DQR
 | | Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2008-07-09 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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3DQT
 | | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2008-07-09 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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3DRS
 | | HIV reverse transcriptase K103N mutant in complex with inhibitor R8D | | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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3H21
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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3H2C
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3H2N
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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3DRP
 | | HIV reverse transcriptase in complex with inhibitor R8e | | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
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3H2A
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3H24
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3H2M
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3H23
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3H2E
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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3H26
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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3H2F
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3H22
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6VMT
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5E7N
 | | Crystal Structure of RPA70N in complex with VU0085636 | | Descriptor: | 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid, Replication protein A 70 kDa DNA-binding subunit | | Authors: | Gilston, B.A, Patrone, J.D, Pelz, N.F, Bates, B.S, Souza-Fagundes, E.M, Vangamudi, B, Camper, D, Kuznetsov, A, Browning, C.F, Feldkamp, M.D, Olejniczak, E.T, Rossanese, O.W, Waterson, A.G, Fesik, S.W, Chazin, W.J. | | Deposit date: | 2015-10-12 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A.
Chemmedchem, 11, 2016
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6MJ6
 | | Crystal structure of the mCD1d/xxx (JJ166) /iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6MJ4
 | | Crystal structure of MCD1D/INKTCR TERNARY COMPLEX bound to glycolipid (XXW) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6MIV
 | | Crystal structure of the mCD1d/xxq (JJ300)/iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6MJA
 | | Crystal structure of the mCD1d/xxo (JJ294) /iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6MJQ
 | | Crystal structure of the mCD1d/xxp (JJ295) /iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-21 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6MJI
 | | Crystal structure of the mCD1d/xxs (JJ304) /iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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