4MCC
| HinTrmD in complex with N-[4-(AMINOMETHYL)BENZYL]-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE | Descriptor: | N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Olivier, N.B, Hill, P. | Deposit date: | 2013-08-21 | Release date: | 2013-09-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain. J.Med.Chem., 56, 2013
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5I9I
| Crystal structure of LP_PLA2 in complex with Darapladib | Descriptor: | N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2016-02-20 | Release date: | 2016-06-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
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8FUI
| HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | Deposit date: | 2023-01-17 | Release date: | 2023-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023
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4NAH
| Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (PPAT) | Descriptor: | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy. Antimicrob.Agents Chemother., 57, 2013
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4QS8
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5CF0
| Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | Descriptor: | Heat shock protein HSP 90-alpha, N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | Deposit date: | 2015-07-08 | Release date: | 2016-07-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | FS23 binds to the N-terminal domain of human Hsp90: A novel small inhibitor for Hsp90 Nucl.Sci.Tech., 26, 2015
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4QS9
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3SIE
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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4QS7
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5DEK
| RNA octamer containing dT | Descriptor: | COBALT HEXAMMINE(III), RNA oligonucleotide containing dT | Authors: | Harp, J.M, Egli, M. | Deposit date: | 2015-08-25 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.993 Å) | Cite: | Structural Basis of Duplex Thermodynamic Stability and Enhanced Nuclease Resistance of 5'-C-Methyl Pyrimidine-Modified Oligonucleotides. J.Org.Chem., 81, 2016
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6IGZ
| Structure of PSI-LHCI | Descriptor: | (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Xiong, P, Xiaochun, Q. | Deposit date: | 2018-09-27 | Release date: | 2019-02-13 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.49 Å) | Cite: | Structure of a green algal photosystem I in complex with a large number of light-harvesting complex I subunits. Nat Plants, 5, 2019
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8GWA
| Structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene, ... | Authors: | Chen, J.H, Zhang, X. | Deposit date: | 2022-09-16 | Release date: | 2022-11-23 | Last modified: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-electron microscopy structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium. J Integr Plant Biol, 65, 2023
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5I8P
| Crystal structure of LP_PLA2 in complex with novel inhibitor | Descriptor: | 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one, Platelet-activating factor acetylhydrolase | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2016-02-19 | Release date: | 2016-06-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
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4MCD
| hinTrmD in complex with 5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Lahiri, S. | Deposit date: | 2013-08-21 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain. J.Med.Chem., 56, 2013
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8C9M
| HERV-K Gag immature lattice | Descriptor: | Gag protein | Authors: | Krebs, A.-S, Liu, H.-F, Zhou, Y, Rey, J.S, Levintov, L, Perilla, J.R, Bartesaghi, A, Zhang, P. | Deposit date: | 2023-01-23 | Release date: | 2023-02-01 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular architecture and conservation of an immature human endogenous retrovirus. Biorxiv, 2023
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3SHY
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.647 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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4NAU
| S. aureus CoaD with Inhibitor | Descriptor: | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy. Antimicrob.Agents Chemother., 57, 2013
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4OEW
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | Deposit date: | 2014-01-14 | Release date: | 2015-04-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
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4NAT
| Inhibitors of 4-Phosphopanthetheine Adenylyltransferase | Descriptor: | (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy. Antimicrob.Agents Chemother., 57, 2013
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3SHZ
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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4OEX
| Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | Deposit date: | 2014-01-14 | Release date: | 2015-04-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. J.Med.Chem., 57, 2014
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4MCB
| H.influenzae TrmD in complex with N-(4-{[(1H-IMIDAZOL-2-YLMETHYL)AMINO]METHYL}BENZYL)-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE | Descriptor: | ACETATE ION, GLYCEROL, N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, ... | Authors: | Olivier, N.B, Hill, P. | Deposit date: | 2013-08-21 | Release date: | 2013-09-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain. J.Med.Chem., 56, 2013
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8DBR
| E. coli ATP synthase imaged in 10mM MgATP State2 "half-up | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | Authors: | Sobti, M, Stewart, A.G. | Deposit date: | 2022-06-14 | Release date: | 2023-01-25 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Changes within the central stalk of E. coli F 1 F o ATP synthase observed after addition of ATP. Commun Biol, 6, 2023
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8DBT
| E. coli ATP synthase imaged in 10mM MgATP State2 "down | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | Authors: | Sobti, M, Stewart, A.G. | Deposit date: | 2022-06-14 | Release date: | 2023-01-25 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Changes within the central stalk of E. coli F 1 F o ATP synthase observed after addition of ATP. Commun Biol, 6, 2023
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8DBP
| E. coli ATP synthase imaged in 10mM MgATP State1 "half-up | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | Authors: | Sobti, M, Stewart, A.G. | Deposit date: | 2022-06-14 | Release date: | 2023-01-25 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Changes within the central stalk of E. coli F 1 F o ATP synthase observed after addition of ATP. Commun Biol, 6, 2023
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