2RF2
 
 | | HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) | | Descriptor: | 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide, Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT) | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2007-09-27 | | Release date: | 2008-01-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs).
Bioorg.Med.Chem.Lett., 18, 2008
|
|
2SPC
 | | CRYSTAL STRUCTURE OF THE REPETITIVE SEGMENTS OF SPECTRIN | | Descriptor: | SPECTRIN | | Authors: | Yan, Y, Winograd, E, Viel, A, Cronin, T, Harrison, S.C, Branton, D. | | Deposit date: | 1994-03-01 | | Release date: | 1994-05-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the repetitive segments of spectrin.
Science, 262, 1993
|
|
3T1A
 | |
3T19
 | |
2Q2Z
 | | Crystal Structure of KSP in Complex with Inhibitor 22 | | Descriptor: | 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2007-05-29 | | Release date: | 2007-09-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
3TAM
 | |
2Q2Y
 | | Crystal Structure of KSP in complex with Inhibitor 1 | | Descriptor: | 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2007-05-29 | | Release date: | 2007-09-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
2QHM
 | | crystal structure of Chek1 in complex with inhibitor 2a | | Descriptor: | (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Munshi, S. | | Deposit date: | 2007-07-02 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
6M61
 | | Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) with inhibitor heptelidic acid | | Descriptor: | (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yan, Y, Zang, X, Cooper, S.J, Lin, H, Zhou, J, Tang, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82449543 Å) | | Cite: | Biosynthesis of the fungal glyceraldehyde-3-phosphate dehydrogenase inhibitor heptelidic acid and mechanism of self-resistance
Chem Sci, 11, 2020
|
|
3LP3
 | | p15 HIV RNaseH domain with inhibitor MK3 | | Descriptor: | 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, p15 | | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | Deposit date: | 2010-02-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
|
|
3LP2
 | | HIV-1 reverse transcriptase with inhibitor | | Descriptor: | 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | Deposit date: | 2010-02-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
|
|
6M5X
 | | A fungal glyceraldehyde-3-phosphate dehydrogenase with self-resistance to inhibitor heptelidic acid | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Yan, Y, Zang, X, Cooper, S.J, Lin, H, Zhou, J, Tang, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05990934 Å) | | Cite: | Biosynthesis of the fungal glyceraldehyde-3-phosphate dehydrogenase inhibitor heptelidic acid and mechanism of self-resistance
Chem Sci, 11, 2020
|
|
3LP1
 | | HIV-1 reverse transcriptase with inhibitor | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, MANGANESE (II) ION, ... | | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | Deposit date: | 2010-02-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
|
|
3LP0
 | | HIV-1 reverse transcriptase with inhibitor | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | | Deposit date: | 2010-02-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
|
|
2HXL
 | | crystal structure of Chek1 in complex with inhibitor 1 | | Descriptor: | 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y. | | Deposit date: | 2006-08-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
2HXQ
 | | crystal structure of Chek1 in complex with inhibitor 2 | | Descriptor: | 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y. | | Deposit date: | 2006-08-03 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
2HY0
 | | crystal structure of chek1 in complex with inhibitor 22 | | Descriptor: | 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y. | | Deposit date: | 2006-08-04 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
3C1K
 | | Crystal structure of thrombin in complex with inhibitor 15 | | Descriptor: | 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide, Hirugen, Prothrombin | | Authors: | Yan, Y. | | Deposit date: | 2008-01-23 | | Release date: | 2008-03-18 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 2: N-acetamidoimidazoles.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4ZO5
 | | PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione | | Descriptor: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione, 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, MAGNESIUM ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-05-06 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of [(11)C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
8QZZ
 | | Crystal structure of human eIF2 alpha-gamma complexed with PPP1R15A_420-452 | | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Eukaryotic translation initiation factor 2 subunit 3, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Yan, Y, Ron, D. | | Deposit date: | 2023-10-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Substrate recruitment via eIF2 gamma enhances catalytic efficiency of a holophosphatase that terminates the integrated stress response.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
4NCG
 | | Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses | | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Yan, Y. | | Deposit date: | 2013-10-24 | | Release date: | 2014-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
5C2H
 | | PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine | | Descriptor: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine, MAGNESIUM ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-06-15 | | Release date: | 2015-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
|
|
5DH4
 | | PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-08-29 | | Release date: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
5DH5
 | | PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | MAGNESIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine, ZINC ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-08-29 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
5C1W
 | | PDE10 complexed with 4,6-dichloro-2-cyclopropyl-5-methyl-pyrimidine | | Descriptor: | 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-06-15 | | Release date: | 2015-09-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
|
|
