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TitleDetecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 2738-2746, Year 2013
Publish dateDec 10, 2012 (structure data deposition date)
AuthorsBauman, J.D. / Patel, D. / Dharia, C. / Fromer, M.W. / Ahmed, S. / Frenkel, Y. / Vijayan, R.S. / Eck, J.T. / Ho, W.C. / Das, K. ...Bauman, J.D. / Patel, D. / Dharia, C. / Fromer, M.W. / Ahmed, S. / Frenkel, Y. / Vijayan, R.S. / Eck, J.T. / Ho, W.C. / Das, K. / Shatkin, A.J. / Arnold, E.
External linksJ. Med. Chem. / PubMed:23342998
MethodsX-ray diffraction
Resolution1.8 - 2.5 Å
Structure data

PDB-4icl:
HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4id5:
HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4idk:
HIV-1 reverse transcriptase with bound fragment at the 428 site
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ifv:
Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4ify:
HIV-1 reverse transcriptase with bound fragment at the Knuckles site
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4ig0:
HIV-1 reverse transcriptase with bound fragment at the 507 site
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4ig3:
HIV-1 reverse transcriptase with bound fragment near Knuckles site
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4kfb:
HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site
Method: X-RAY DIFFRACTION / Resolution: 1.854 Å

Chemicals

ChemComp-T27:
4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile / medication, inhibitor*YM / Rilpivirine

ChemComp-MG:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM / Dimethyl sulfoxide

ChemComp-14N:
4-(4-methylpiperazin-1-yl)benzoic acid

ChemComp-HOH:
WATER / Water

ChemComp-1FF:
1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid

ChemComp-1FE:
N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide

ChemComp-FMQ:
[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol

ChemComp-1FD:
1-[4-(trifluoromethoxy)phenyl]methanamine

ChemComp-1FG:
2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one

ChemComp-J94:
(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

ChemComp-1QP:
ethyl pyrazolo[1,5-a]pyridine-3-carboxylate

Source
  • human immunodeficiency virus type 1
  • human immunodeficiency virus type 1 bh10
Keywordstransferase/transferase inhibitor / RNA-DIRECTED DNA POLYMERASE / DNA POLYMERASE / ENDONUCLEASE / HYDROLASE / MULTIFUNCTIONAL ENZYME / transferase-transferase inhibitor complex / HYDROLASE-INHIBITOR COMPLEX

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