Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide

Summary for 6B3F

DescriptorHIV-1 Protease, CHLORIDE ION, N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide, ... (4 entities in total)
Functional Keywordshiv, protease, viral protein, viral protein-inhibitor complex, viral protein/inhibitor
Biological sourceHuman immunodeficiency virus 1 (HIV-1)
Cellular locationGag-Pol polyprotein: Host cell membrane; Lipid-anchor. Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion  P04587
Total number of polymer chains2
Total molecular weight22337.69
Su, H.P. (deposition date: 2017-09-21, release date: 2018-01-03)
Primary citation
Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.
Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8:1292-1297, 2017
PubMed: 29259750 (PDB entries with the same primary citation)
DOI: 10.1021/acsmedchemlett.7b00386
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.194100.6%1.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6b3f
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Molmil generated image of 6b3f
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Molmil generated image of 6b3f
rotated about y axis by 90°