PMID- 26331842
OWN - NLM
STAT- MEDLINE
DCOM- 20160519
LR  - 20200306
IS  - 1932-6203 (Electronic)
IS  - 1932-6203 (Linking)
VI  - 10
IP  - 9
DP  - 2015
TI  - Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte 
      Antigen Alleles Associated with Behcet's Disease.
PG  - e0135575
LID - 10.1371/journal.pone.0135575 [doi]
LID - e0135575
AB  - Behcet's disease (BD), a multi-organ inflammatory disorder, is associated with 
      the presence of the human leukocyte antigen (HLA) HLA-B*51 allele in many ethnic 
      groups. The possible antigen involvement of the major histocompatibility complex 
      class I chain related gene A transmembrane (MICA-TM) nonapeptide (AAAAAIFVI) has 
      been reported in BD symptomatic patients. This peptide has also been detected in 
      HLA-A*26:01 positive patients. To investigate the link of BD with these two 
      specific HLA alleles, molecular dynamics (MD) simulations were applied on the 
      MICA-TM nonapeptide binding to the two BD-associated HLA alleles in comparison 
      with the two non-BD-associated HLA alleles (B*35:01 and A*11:01). The MD 
      simulations were applied on the four HLA/MICA-TM peptide complexes in aqueous 
      solution. As a result, stabilization for the incoming MICA-TM was found to be 
      predominantly contributed from van der Waals interactions. The P2/P3 residue 
      close to the N-terminal and the P9 residue at the C-terminal of the MICA-TM 
      nonapeptide served as the anchor for the peptide accommodated at the binding 
      groove of the BD associated HLAs. The MM/PBSA free energy calculation predicted a 
      stronger binding of the HLA/peptide complexes for the BD-associated HLA alleles 
      than for the non-BD-associated ones, with a ranked binding strength of B*51:01 > 
      B*35:01 and A*26:01 > A*11:01. Thus, the HLAs associated with BD pathogenesis 
      expose the binding efficiency with the MICA-TM nonapeptide tighter than the 
      non-associated HLA alleles. In addition, the residues 70, 73, 99, 146, 147 and 
      159 of the two BD-associated HLAs provided the conserved interaction for the 
      MICA-TM peptide binding.
FAU - Kongkaew, Sirilak
AU  - Kongkaew S
AD  - Program in Biotechnology, Faculty of Science, Chulalongkorn University, Bangkok, 
      Thailand.
FAU - Yotmanee, Pathumwadee
AU  - Yotmanee P
AD  - Department of Chemistry, Faculty of Science, Ramkhamhaeng University, Bangkok, 
      Thailand.
FAU - Rungrotmongkol, Thanyada
AU  - Rungrotmongkol T
AD  - Department of Biochemistry, Faculty of Science, Chulalongkorn University, 
      Bangkok, Thailand; Ph.D. Program in Bioinformatics and Computational Biology, 
      Faculty of Science, Chulalongkorn University, Bangkok, Thailand.
FAU - Kaiyawet, Nopporn
AU  - Kaiyawet N
AD  - Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, 
      Chulalongkorn University, Bangkok, Thailand.
FAU - Meeprasert, Arthitaya
AU  - Meeprasert A
AD  - Department of Biochemistry, Faculty of Science, Chulalongkorn University, 
      Bangkok, Thailand.
FAU - Kaburaki, Toshikatsu
AU  - Kaburaki T
AD  - Department of Ophthalmology, University of Tokyo, Tokyo, Japan.
FAU - Noguchi, Hiroshi
AU  - Noguchi H
AD  - School of Pharmaceutical Sciences, University of Shizuoka, Shizuoka, Japan.
FAU - Takeuchi, Fujio
AU  - Takeuchi F
AD  - Department of Internal Medicine, Faculty of Medicine, University of Tokyo, Tokyo, 
      Japan.
FAU - Kungwan, Nawee
AU  - Kungwan N
AD  - Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai, 
      Thailand.
FAU - Hannongbua, Supot
AU  - Hannongbua S
AD  - Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science, 
      Chulalongkorn University, Bangkok, Thailand.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20150902
PL  - United States
TA  - PLoS One
JT  - PloS one
JID - 101285081
RN  - 0 (HLA-A Antigens)
RN  - 0 (HLA-A*26:01 antigen)
RN  - 0 (HLA-B51 Antigen)
RN  - 0 (Histocompatibility Antigens Class I)
RN  - 0 (MHC class I-related chain A)
SB  - IM
MH  - Alleles
MH  - Amino Acid Sequence
MH  - Behcet Syndrome/genetics/*immunology
MH  - HLA-A Antigens/chemistry/genetics/*immunology
MH  - HLA-B51 Antigen/chemistry/genetics/*immunology
MH  - Histocompatibility Antigens Class I/chemistry/*immunology
MH  - Humans
MH  - Molecular Dynamics Simulation
PMC - PMC4557978
COIS- Competing Interests: The authors have declared that no competing interests exist.
EDAT- 2015/09/04 06:00
MHDA- 2016/05/20 06:00
PMCR- 2015/09/02
CRDT- 2015/09/03 06:00
PHST- 2015/02/20 00:00 [received]
PHST- 2015/07/24 00:00 [accepted]
PHST- 2015/09/03 06:00 [entrez]
PHST- 2015/09/04 06:00 [pubmed]
PHST- 2016/05/20 06:00 [medline]
PHST- 2015/09/02 00:00 [pmc-release]
AID - PONE-D-14-58055 [pii]
AID - 10.1371/journal.pone.0135575 [doi]
PST - epublish
SO  - PLoS One. 2015 Sep 2;10(9):e0135575. doi: 10.1371/journal.pone.0135575. 
      eCollection 2015.