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IF

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Structure paper

TitleProtein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Journal, issue, pagesSci Rep, Vol. 7, Page 17139-17139, Year 2017
Publish dateJun 7, 2017 (structure data deposition date)
AuthorsBeylkin, D. / Kumar, G. / Zhou, W. / Park, J. / Jeevan, T. / Lagisetti, C. / Harfoot, R. / Webby, R.J. / White, S.W. / Webb, T.R.
External linksSci Rep / PubMed:29215062
MethodsX-ray diffraction
Resolution1.804 - 2.525 Å
Structure data

PDB-5w3i:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6e (SRI-29685)
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5w44:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7a (SRI-29770)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5w73:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9f (SRI-29835)
Method: X-RAY DIFFRACTION / Resolution: 2.202 Å

PDB-5w7u:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 8f (SRI-29928)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5w92:
Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-30049
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5w9g:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9k (SRI-30023)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5wa6:
Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-30007
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5wa7:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9b (SRI-30101)
Method: X-RAY DIFFRACTION / Resolution: 2.204 Å

PDB-5wap:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10i (SRI-30025)
Method: X-RAY DIFFRACTION / Resolution: 2.201 Å

PDB-5wb3:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10j (SRI-30026)
Method: X-RAY DIFFRACTION / Resolution: 2.203 Å

PDB-5wcs:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6b (SRI-29789)
Method: X-RAY DIFFRACTION / Resolution: 2.525 Å

PDB-5wct:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6c (SRI-29775)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5wdc:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9e (SRI-29843)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5wdn:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6d (SRI-29680)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5wdw:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10k (SRI-30027)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5we9:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7b (SRI-29731)
Method: X-RAY DIFFRACTION / Resolution: 1.804 Å

PDB-5web:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10e (SRI-30024)
Method: X-RAY DIFFRACTION / Resolution: 2.254 Å

PDB-5wef:
Crystal structure of the influenza virus PA endonuclease (F105S mutant) in complex with inhibitor 7a (SRI-29770)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5wei:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 7a (SRI-29770)
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5wf3:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 9k (SRI-30023)
Method: X-RAY DIFFRACTION / Resolution: 2.251 Å

PDB-5wfm:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 10e (SRI-30024)
Method: X-RAY DIFFRACTION / Resolution: 2.251 Å

PDB-5wfw:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 10j (SRI-30026)
Method: X-RAY DIFFRACTION / Resolution: 2.292 Å

PDB-5wfz:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 8e (SRI-30049)
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-5wg9:
Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 9b (SRI-30101)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-GY5:
5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-GY6:
2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-MG:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GY9:
2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-GY8:
2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy

ChemComp-KU0:
2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide

ChemComp-9HD:
1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one

ChemComp-CL:
Unknown entry

ChemComp-KU2:
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4

ChemComp-KU7:
2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-KU4:
2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-KU9:
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ChemComp-GYA:
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-ox

ChemComp-9KU:
5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

ChemComp-GY4:
2-{(2S)-1-[(4-chlorophenyl)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

ChemComp-G2K:
2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-G1K:
5-hydroxy-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxylic acid

ChemComp-8KU:
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

ChemComp-GY7:
2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-KU5:
2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide

Source
  • influenza a virus
KeywordsHYDROLASE/HYDROLASE INHIBITOR / nuclease / transcription / cap-snatching / virus / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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