PMID- 26384496
OWN - NLM
STAT- MEDLINE
DCOM- 20160801
LR  - 20181202
IS  - 1573-4951 (Electronic)
IS  - 0920-654X (Linking)
VI  - 29
IP  - 10
DP  - 2015 Oct
TI  - Docking simulations suggest that all-trans retinoic acid could bind to retinoid X 
      receptors.
PG  - 975-88
LID - 10.1007/s10822-015-9869-9 [doi]
AB  - Retinoid X receptors (RXRs) are ligand-controlled transcription factors which 
      heterodimerize with other nuclear receptors to regulate gene transcriptions 
      associated with crucial biological events. 9-cis retinoic acid (9cRA), which 
      transactivates RXRs, is believed to be an endogenous RXR ligand. All-trans 
      retinoic acid (ATRA) is a natural ligand for retinoic acid receptors (RARs), 
      which heterodimerize with RXRs. Although the concentration of 9cRA in tissues is 
      very low, ATRA is relatively abundant and some reports show that ATRA activates 
      RXRs. We computationally studied the possibility of ATRA binding to RXRs using 
      two different docking methods with our developed programs to assess the binding 
      affinities of naturally occurring retinoids. The simulations showed good 
      correlations to the reported binding affinities of these molecules for RXRs and 
      RARs.
FAU - Tsuji, Motonori
AU  - Tsuji M
AD  - Institute of Molecular Function, 2-105-14 Takasu, Misato-shi, Saitama, 341-0037, 
      Japan. motonori@molfunction.com.
FAU - Shudo, Koichi
AU  - Shudo K
AD  - Japan Pharmaceutical Information Center, 2-12-15 Shibuya, Shibuya-ku, Tokyo, 
      150-0002, Japan.
FAU - Kagechika, Hiroyuki
AU  - Kagechika H
AD  - Institute of Biomaterials and Bioengineering, Tokyo Medical and Dental 
      University, 2-3-10 Kanda-Surugadai, Chiyoda-ku, Tokyo, 101-0062, Japan.
LA  - eng
PT  - Journal Article
DEP - 20150918
PL  - Netherlands
TA  - J Comput Aided Mol Des
JT  - Journal of computer-aided molecular design
JID - 8710425
RN  - 0 (Ligands)
RN  - 0 (Receptors, Retinoic Acid)
RN  - 0 (Retinoid X Receptors)
RN  - 1UA8E65KDZ (Alitretinoin)
RN  - 5688UTC01R (Tretinoin)
RN  - EH28UP18IF (Isotretinoin)
SB  - IM
MH  - Alitretinoin
MH  - Amino Acid Sequence
MH  - Animals
MH  - Binding Sites
MH  - Humans
MH  - Isotretinoin/chemistry/metabolism
MH  - Ligands
MH  - Mice
MH  - *Molecular Docking Simulation
MH  - Molecular Sequence Data
MH  - Protein Conformation
MH  - Protein Structure, Tertiary
MH  - Receptors, Retinoic Acid/chemistry/*metabolism
MH  - Reproducibility of Results
MH  - Retinoid X Receptors/chemistry/*metabolism
MH  - Tretinoin/chemistry/*metabolism
OTO - NOTNLM
OT  - 13-cis retinoic acid
OT  - 9-cis retinoic acid
OT  - All-trans retinoic acid
OT  - Docking simulation
OT  - Retinoic acid receptors
OT  - Retinoid X receptors
EDAT- 2015/09/20 06:00
MHDA- 2016/08/02 06:00
CRDT- 2015/09/20 06:00
PHST- 2015/07/25 00:00 [received]
PHST- 2015/09/14 00:00 [accepted]
PHST- 2015/09/20 06:00 [entrez]
PHST- 2015/09/20 06:00 [pubmed]
PHST- 2016/08/02 06:00 [medline]
AID - 10.1007/s10822-015-9869-9 [pii]
AID - 10.1007/s10822-015-9869-9 [doi]
PST - ppublish
SO  - J Comput Aided Mol Des. 2015 Oct;29(10):975-88. doi: 10.1007/s10822-015-9869-9. 
      Epub 2015 Sep 18.