Research Paper Volume 13, Issue 10 pp 14234—14257

Integrated bioinformatic analysis reveals the underlying molecular mechanism of and potential drugs for pulmonary arterial hypertension

The results of the molecular docking simulations. (A) There were two hydrogen bonding between the amino acid residue of ANGPT2 (PDB: 4JZC) (GLU29) and ruxolitinib, and the distance between the atoms was 2.1Å and 2.4Å. (B) The amino acid residue of FGF7 (PDB: 1QQL) bound to ruxolitinib was GLN35, and the distance was 2.0Å. (C) The amino acid residue of NT5E (PDB: 4H2F) bound to ruxolitinib was GLU125, and the distance was 2.1Å. (D) The amino acid residue of CSF3R (PDB: 2D9Q) bound to ruxolitinib was GLN234, and the distance was 2.2Å. (E) The amino acid residue of JAK1 (PDB: 4GS0) bound to ruxolitinib was GLU441, and the distance was 2.1Å. (F) The amino acid residues of JAK2 (PDB: 2B7A) bound to ruxolitinib were VAL1110 and ASN1111, and the distance were 2.2Å and 2.1Å. (G) The amino acid residue of JAK3 (PDB: 3ZC6) bound to ruxolitinib was GLU938, and the distance was 2.1Å. (H) The amino acid residue of TYK2 (PDB: 4GFO) bound to ruxolitinib was GLU1053, and the distance was 2.2Å.

Figure 6. The results of the molecular docking simulations. (A) There were two hydrogen bonding between the amino acid residue of ANGPT2 (PDB: 4JZC) (GLU29) and ruxolitinib, and the distance between the atoms was 2.1Å and 2.4Å. (B) The amino acid residue of FGF7 (PDB: 1QQL) bound to ruxolitinib was GLN35, and the distance was 2.0Å. (C) The amino acid residue of NT5E (PDB: 4H2F) bound to ruxolitinib was GLU125, and the distance was 2.1Å. (D) The amino acid residue of CSF3R (PDB: 2D9Q) bound to ruxolitinib was GLN234, and the distance was 2.2Å. (E) The amino acid residue of JAK1 (PDB: 4GS0) bound to ruxolitinib was GLU441, and the distance was 2.1Å. (F) The amino acid residues of JAK2 (PDB: 2B7A) bound to ruxolitinib were VAL1110 and ASN1111, and the distance were 2.2Å and 2.1Å. (G) The amino acid residue of JAK3 (PDB: 3ZC6) bound to ruxolitinib was GLU938, and the distance was 2.1Å. (H) The amino acid residue of TYK2 (PDB: 4GFO) bound to ruxolitinib was GLU1053, and the distance was 2.2Å.