2XYF

HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents

Summary for 2XYF

Related2VG7 1AJV 1HAR 1HPS 1T7K 1D4J 1R0A 1HPZ 2VG6 1QE1 1HQE 1NPA 1AJX 1TVR 1EBK 2YKN 1S6P 1BQM 1IKV 1W5Y 1HOS 1IKW 1S6Q 3HVT 1EC1 1EC0 1T05 1RVQ 1D4I 1MEU 1S9G 2BE2 1HNV 1RVR 1IKX 1W5W 1QMC 1IKY 1N6Q 1RVN 1D4H 1HBV 1HTF 1RTD 1EC2 1W5V 2HMI 2UY0 1SV5 1HMV 2BBB 1S9E 2X4U 1N5Y 1DLO 1HEG 1RVP 1RVL 1DW6 1EET 1W5X 2B6A 1YT9 1HTG 1HVU 1EBW 2BAN 1RDH 1EBY 2XYE 1J5O 1RVO 1HVP 1MES 1EC3 1HEF 1HIH 1HNI 1TV6 2YKM 1A9M 1EBZ 2B5J 1HYS 1MET 1T03 1AXA 1NPW 1MER 3TLH 2UXZ 1HVK 1SBG 1SUQ 1BQN 1UWB 1RVM 2VG5 1HTE 1NPV 1HRH 1HQU
DescriptorPROTEASE, METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE (3 entities in total)
Functional Keywordshydrolase, aids
Biological sourceHUMAN IMMUNODEFICIENCY VIRUS 1 (Z2/CDC-Z34 ISOLATE)
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  P03366
Total number of polymer chains2
Total molecular weight22259.24
Authors
Ohrngren, P.,Wu, X.,Persson, M.,Ekegren, J.K.,Wallberg, H.,Rosenquist, A.,Samuelsson, B.,Unge, T.,Larhed, M. (deposition date: 2010-11-17, release date: 2011-12-07, Last modification date: 2018-01-17)
Primary citation
Ohrngren, P.,Wu, X.,Persson, M.,Ekegren, J.K.,Wallberg, H.,Vrang, L.,Rosenquist, A.,Samuelsson, B.,Unge, T.,Larhed, M.
HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2:701-, 2011
DOI: 10.1039/C1MD00077B
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.8 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.224110 3.0% 2.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
170172
PDB entries from 2020-10-21