3NF9

Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design

Summary for 3NF9

Related1bhl 1bi4 1biu 1ex4 1k6y 3NF6 3NF7 3NF8 3NFA
DescriptorIntegrase, SULFATE ION, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ... (6 entities in total)
Functional Keywordsintegrase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHuman immunodeficiency virus 1
Total number of polymer chains2
Total molecular weight42321.95
Authors
Peat, T.S.,Newman, J.,Deadman, J.J.,Rhodes, D. (deposition date: 2010-06-10, release date: 2011-04-27, Last modification date: 2012-05-02)
Primary citation
Rhodes, D.I.,Peat, T.S.,Vandegraaff, N.,Jeevarajah, D.,Le, G.,Jones, E.D.,Smith, J.A.,Coates, J.A.,Winfield, L.J.,Thienthong, N.,Newman, J.,Lucent, D.,Ryan, J.H.,Savage, G.P.,Francis, C.L.,Deadman, J.J.
Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21:155-168, 2011
PubMed: 21602613 (PDB entries with the same primary citation)
DOI: 10.3851/IMP1716
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.95 Å)
NMR Information
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.2081602.4%1.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 3nf9
no rotation
Molmil generated image of 3nf9
rotated about x axis by 90°
Molmil generated image of 3nf9
rotated about y axis by 90°