6CSH
 
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6CRR
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6CSA
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6CSG
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6CS3
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6E1J
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6CRS
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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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7U1Z
 | | Crystal structure of the DRBD and CROPs of TcdA | | Descriptor: | SULFATE ION, Toxin A | | Authors: | Baohua, C, Peng, C, Kay, P, Rongsheng, J. | | Deposit date: | 2022-02-22 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Structure and conformational dynamics of Clostridioides difficile toxin A.
Life Sci Alliance, 5, 2022
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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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7U2P
 | | Structure of TcdA GTD in complex with RhoA | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Glucosyltransferase TcdA, MAGNESIUM ION, ... | | Authors: | Baohua, C, Zheng, L, Kay, P, Rongsheng, J. | | Deposit date: | 2022-02-24 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.596 Å) | | Cite: | Structure of the glucosyltransferase domain of TcdA in complex with RhoA provides insights into substrate recognition.
Sci Rep, 12, 2022
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5WSP
 | | Crystal structure of DNA3 duplex | | Descriptor: | DNA (5'-D(*GP*GP*TP*CP*GP*TP*CP*C)-3'), STRONTIUM ION | | Authors: | Gan, J.H, Liu, H.H. | | Deposit date: | 2016-12-08 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
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5WSR
 | | Crystal structure of T-Hg-T pair containing DNA duplex | | Descriptor: | DNA (5'-D(*GP*GP*TP*CP*GP*TP*CP*C)-3'), MERCURY (II) ION | | Authors: | Gan, J.H, Liu, H.H. | | Deposit date: | 2016-12-08 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
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7UBX
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7UBY
 | | Structure of the GTD domain of Clostridium difficile toxin A in complex with VHH AH3 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Glucosyltransferase TcdA, ... | | Authors: | Chen, B, Rongsheng, J, Kay, P. | | Deposit date: | 2022-03-15 | | Release date: | 2022-11-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Neutralizing epitopes on Clostridioides difficile toxin A revealed by the structures of two camelid VHH antibodies.
Front Immunol, 13, 2022
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5WSQ
 | | Crystal structure of C-Hg-T pair containing DNA duplex | | Descriptor: | 1,3-PROPANDIOL, DNA (5'-D(*GP*CP*CP*CP*GP*TP*GP*C)-3'), MERCURY (II) ION | | Authors: | Gan, J.H, Liu, H.H. | | Deposit date: | 2016-12-08 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
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5WSS
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4E2A
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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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4EZ5
 | | CDK6 (monomeric) in complex with inhibitor | | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | | Authors: | Chopra, R, Xu, M. | | Deposit date: | 2012-05-02 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
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4OKG
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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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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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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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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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