Arsenic in PDB 8jy6: Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol

The binding sites of Arsenic atom in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol (pdb code 8jy6). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol, PDB code: 8jy6:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol within 5.0Å range: probe atom residue distance (Å) B Occ A:As401 b:61.8 occ:1.00 AS A:L1U401 0.0 61.8 1.0 C3 A:L1U401 2.0 20.3 1.0 S2 A:L1U401 2.2 36.0 1.0 S1 A:L1U401 2.2 36.7 1.0 C4 A:L1U401 2.9 16.6 1.0 H7 A:L1U401 3.0 22.8 1.0 C8 A:L1U401 3.0 23.6 1.0 C1 A:L1U401 3.1 28.8 1.0 H1 A:L1U401 3.1 22.8 1.0 C2 A:L1U401 3.2 27.1 1.0 H10 A:L1U401 3.3 24.2 1.0 CG2 A:VAL245 3.6 8.0 1.0 H6 A:L1U401 4.0 24.4 1.0 H9 A:L1U401 4.1 24.3 1.0 H14 A:L1U401 4.1 24.3 1.0 C7 A:L1U401 4.2 28.1 1.0 C12 A:L1U401 4.2 24.2 1.0 C5 A:L1U401 4.3 18.5 1.0 ND2 A:ASN261 4.4 13.8 1.0 ND2 A:ASN130 4.4 11.0 1.0 H15 A:L1U401 4.6 25.0 1.0 O A:LEU129 4.6 30.0 1.0 C6 A:L1U401 4.8 17.6 1.0 CB A:VAL245 4.9 13.1 1.0 CG1 A:VAL114 4.9 5.6 1.0 CB A:ASN130 4.9 21.0 1.0 CG1 A:VAL245 4.9 12.4 1.0 O A:HIS128 5.0 27.8 1.0

Arsenic binding site 2 out of 4 in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol within 5.0Å range: probe atom residue distance (Å) B Occ B:As401 b:61.8 occ:1.00 AS B:L1U401 0.0 61.8 1.0 C3 B:L1U401 2.0 20.3 1.0 S2 B:L1U401 2.2 36.0 1.0 S1 B:L1U401 2.2 36.7 1.0 C4 B:L1U401 2.9 16.6 1.0 H7 B:L1U401 3.0 22.8 1.0 C8 B:L1U401 3.0 23.6 1.0 C1 B:L1U401 3.1 28.8 1.0 H1 B:L1U401 3.1 22.8 1.0 C2 B:L1U401 3.2 27.1 1.0 H10 B:L1U401 3.3 24.2 1.0 CG2 B:VAL245 3.6 8.0 1.0 H6 B:L1U401 4.0 24.4 1.0 H9 B:L1U401 4.1 24.3 1.0 H14 B:L1U401 4.1 24.3 1.0 C7 B:L1U401 4.2 28.1 1.0 C12 B:L1U401 4.2 24.2 1.0 C5 B:L1U401 4.3 18.5 1.0 ND2 B:ASN261 4.4 13.8 1.0 ND2 B:ASN130 4.4 11.0 1.0 H15 B:L1U401 4.6 25.0 1.0 O B:LEU129 4.6 30.0 1.0 C6 B:L1U401 4.8 17.6 1.0 CB B:VAL245 4.9 13.1 1.0 CG1 B:VAL114 4.9 5.6 1.0 CB B:ASN130 4.9 21.0 1.0 CG1 B:VAL245 4.9 12.4 1.0 O B:HIS128 5.0 27.8 1.0

Arsenic binding site 3 out of 4 in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol within 5.0Å range: probe atom residue distance (Å) B Occ C:As401 b:61.8 occ:1.00 AS C:L1U401 0.0 61.8 1.0 C3 C:L1U401 2.0 20.3 1.0 S2 C:L1U401 2.2 36.0 1.0 S1 C:L1U401 2.2 36.7 1.0 C4 C:L1U401 2.9 16.6 1.0 H7 C:L1U401 3.0 22.8 1.0 C8 C:L1U401 3.0 23.6 1.0 C1 C:L1U401 3.1 28.8 1.0 H1 C:L1U401 3.1 22.8 1.0 C2 C:L1U401 3.2 27.1 1.0 H10 C:L1U401 3.3 24.2 1.0 CG2 C:VAL245 3.6 8.0 1.0 H6 C:L1U401 4.0 24.4 1.0 H9 C:L1U401 4.1 24.3 1.0 H14 C:L1U401 4.1 24.3 1.0 C7 C:L1U401 4.2 28.1 1.0 C12 C:L1U401 4.2 24.2 1.0 C5 C:L1U401 4.3 18.5 1.0 ND2 C:ASN261 4.4 13.8 1.0 ND2 C:ASN130 4.4 11.0 1.0 H15 C:L1U401 4.6 25.0 1.0 O C:LEU129 4.6 30.0 1.0 C6 C:L1U401 4.8 17.6 1.0 CB C:VAL245 4.9 13.1 1.0 CG1 C:VAL114 4.9 5.6 1.0 CB C:ASN130 4.9 21.0 1.0 CG1 C:VAL245 4.9 12.4 1.0 O C:HIS128 5.0 27.8 1.0

Arsenic binding site 4 out of 4 in the Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Structure of TBAQP2 in Complex with Anti-Trypanosomatid Drug Melarsoprol within 5.0Å range: probe atom residue distance (Å) B Occ D:As401 b:61.8 occ:1.00 AS D:L1U401 0.0 61.8 1.0 C3 D:L1U401 2.0 20.3 1.0 S2 D:L1U401 2.2 36.0 1.0 S1 D:L1U401 2.2 36.7 1.0 C4 D:L1U401 2.9 16.6 1.0 H7 D:L1U401 3.0 22.8 1.0 C8 D:L1U401 3.0 23.6 1.0 C1 D:L1U401 3.1 28.8 1.0 H1 D:L1U401 3.1 22.8 1.0 C2 D:L1U401 3.2 27.1 1.0 H10 D:L1U401 3.3 24.2 1.0 CG2 D:VAL245 3.6 8.0 1.0 H6 D:L1U401 4.0 24.4 1.0 H9 D:L1U401 4.1 24.3 1.0 H14 D:L1U401 4.1 24.3 1.0 C7 D:L1U401 4.2 28.1 1.0 C12 D:L1U401 4.2 24.2 1.0 C5 D:L1U401 4.3 18.5 1.0 ND2 D:ASN261 4.4 13.8 1.0 ND2 D:ASN130 4.4 11.0 1.0 H15 D:L1U401 4.6 25.0 1.0 O D:LEU129 4.6 30.0 1.0 C6 D:L1U401 4.8 17.6 1.0 CB D:VAL245 4.9 13.1 1.0 CG1 D:VAL114 4.9 5.6 1.0 CB D:ASN130 4.9 21.0 1.0 CG1 D:VAL245 4.9 12.4 1.0 O D:HIS128 5.0 27.8 1.0

W.Chen, R.Zou, Y.Mei, J.Li, Y.Xuan, B.Cui, J.Zou, J.Wang, S.Lin, Z.Zhang, C.Wang. Structural Insights Into Drug Transport By An Aquaglyceroporin. Nat Commun V. 15 3985 2024.
ISSN: ESSN 2041-1723
PubMed: 38734677
DOI: 10.1038/S41467-024-48445-4