4k4q Summary details

pdbe.org/4k4q/summary_details
spacer TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site
Summary
Header HYDROLASE/HYDROLASE INHIBITORsearch
Method X-RAY DIFFRACTION
Experiment Resolution: 1.8 Å, R-factor: 19.7%, Free R-factor: 22.97%, Spacegroup: I 41 2 2
Released 18/09/2013, deposition: 12/04/2013, last revision: 12/02/2014
Authors Tiefenbrunn, T.search; Stout, C.D.search
Primary citation Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
CHEM.BIOL.DRUG DES.search vol:83, pag:141-148 (2014) [PubMed 23998903 ]search
Keywords fragment bindingsearch, exositesearch, HYDROLASE-HYDROLASE INHIBITOR complexsearch
EC 2.7.7.7 ExPASy BRENDA search 3.1.13.2 ExPASy BRENDA search 3.1.26.13 ExPASy BRENDA search (B A), 3.4.23.16 ExPASy BRENDA search 2.7.7.49 ExPASy BRENDA search (A B)
Organism Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE) 11683search(A B)
UniProt P12499search (A B)
Solvent A, B
Related entries 4k4p, 4k4r
Polymers
Chain Id Name Type UniProt Residues in sample sequence % of sample sequence observed
A, B HIV-1 protease Protein P12499 (POL_HV1Z2)search
99 100%
Heterogens
Chain Id Name Ligands
A, B NITRATE ION NO3 search
A BETA-MERCAPTOETHANOL BME search
A, B DIMETHYL SULFOXIDE DMS search
A BENZYL [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-DIBENZYL-8,9-DIHYDROXY-1,16-DIMETHYL-4,13-BIS(1-METHYLETHYL)-2,5,12,15,18-PENTAOXO-20-PHENYL-19-OXA-3,6,11,14,17-PENTAAZAICOS-1-YL]CARBAMATE 3TL search
B 3-BROMO-2,6-DIMETHOXYBENZOIC ACID 06B search
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