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. 2016 Jun 16;3:262. Originally published 2014 Oct 31. [Version 3] doi: 10.12688/f1000research.5145.3

Table 7. Docking phenylthiourea (URS) to modelled (modelJrPPO1) and solved (solved- JrPPO1,PDBid:5CE9A) polyphenol oxidase (PPO) from walnut: JrPPO1 has been modelled using the PPO from Ipomoea batatas (sweet potato), where URS is liganded by His109/His240/Phe261/Asn260.

After DOCLASP docking, modelledJrPPO1 has the analogous His108/His239/Asn259 as binding residues, while solvedJrPPO1 has His108/His239/Phe260 as binding residues.

PDB PDBatom URSatom Distance°A
1BUGA
1BUGA
1BUGA
1BUGA
1BUGA		 HIS/109/NE2
HIS/109/CD2
PHE/261/N
HIS/240/CE1
ASN/260/C		 N2
N2
C5
N1
C5		 2.7
2.9
3.1
3.1
3.2
modelJrPPO1
modelJrPPO1
modelJrPPO1
modelJrPPO1
modelJrPPO1		 HIS/108/NE2
HIS/108/CD2
HIS/239/CE1
HIS/108/NE2
ASN/259/C		 N2
N2
N1
S1
C5		 2.7
2.9
3.0
3.1
3.2
solvedJrPPO1
solvedJrPPO1
solvedJrPPO1
solvedJrPPO1
solvedJrPPO1		 PHE/260/CE1
HIS/108/NE2
PHE/260/CD1
HIS/239/CE1
HIS/108/CD2		 N2
N2
N2
N1
N2		 2.4
2.4
2.6
2.8
2.9