Magnesium in PDB 8svl: Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817

The structure of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817, PDB code: 8svl was solved by S.Mcgowan, N.Drinkwater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.66 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.899, 109.01, 118.03, 90, 90, 90
R / Rfree (%)	15.5 / 18.9

The structure of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Magnesium atom in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 (pdb code 8svl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817, PDB code: 8svl:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1111 b:27.4 occ:1.00 O A:HOH2017 2.0 26.8 1.0 O A:GLY250 2.1 18.4 1.0 O A:HOH1670 2.1 27.9 1.0 O A:HOH1647 2.1 20.3 1.0 O A:HOH1975 2.2 34.2 1.0 O A:HOH2067 2.3 23.7 1.0 C A:GLY250 3.2 17.4 1.0 CA A:GLY250 3.8 17.2 1.0 O A:HOH1617 4.1 17.9 1.0 O A:HOH2172 4.2 34.7 1.0 O A:HOH2282 4.2 34.1 1.0 ND1 A:HIS297 4.2 20.6 1.0 N A:LEU251 4.3 18.9 1.0 O A:HOH1396 4.3 30.7 1.0 O A:HOH2155 4.5 31.5 1.0 CA A:LEU251 4.6 17.8 1.0 O A:ILE295 4.6 18.4 1.0 O A:HOH2092 4.7 23.7 1.0 C A:LEU251 4.8 19.1 1.0 CE1 A:HIS297 4.9 21.2 1.0 CA A:ILE296 4.9 17.1 1.0 N A:LYS252 4.9 18.5 1.0

Magnesium binding site 2 out of 5 in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1112 b:37.1 occ:1.00 O A:HOH2324 2.0 34.1 1.0 O A:HOH1445 2.0 22.8 1.0 O A:HOH2153 2.2 39.8 1.0 O A:HOH1952 2.2 32.0 1.0 O A:HOH1536 2.4 38.3 1.0 O A:HOH1582 3.9 24.2 1.0 OD1 A:ASP438 3.9 23.9 1.0 O A:HOH2341 4.2 45.0 1.0 OE1 A:GLU437 4.2 21.2 1.0 OD2 A:ASP438 4.4 25.0 1.0 O A:HOH2452 4.4 64.7 1.0 OH A:TYR399 4.4 20.1 1.0 CB A:ALA434 4.5 17.2 1.0 CG A:ASP438 4.6 22.4 1.0 CD A:LYS402 4.6 26.5 1.0 O A:HOH2142 4.7 34.9 1.0 CG A:LYS402 4.8 25.8 1.0

Magnesium binding site 3 out of 5 in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1113 b:37.9 occ:1.00 OG A:SER668 2.1 18.6 0.5 O A:HOH1312 2.2 39.4 1.0 O A:HOH1949 2.3 34.0 1.0 O A:HOH1517 2.3 36.5 1.0 OG A:SER668 3.4 20.3 0.5 CB A:SER668 3.4 20.4 0.5 CB A:SER668 3.5 20.4 0.5 OE1 A:GLN666 3.7 27.4 1.0 O A:HOH2449 4.2 59.0 1.0 CG A:GLN666 4.3 26.3 1.0 CD A:GLN666 4.3 26.7 1.0 N A:SER668 4.3 20.0 1.0 CG1 A:VAL720 4.4 21.6 1.0 CA A:SER668 4.5 20.0 0.5 CA A:SER668 4.6 19.9 0.5 C A:TYR667 4.6 19.8 1.0 CB A:ASN659 4.7 20.1 1.0 O A:GLN666 4.7 22.3 1.0 O A:ASN659 4.7 19.1 1.0 O A:HOH1240 4.8 33.4 1.0 C A:GLN666 4.9 19.6 1.0 O A:TYR667 4.9 20.9 1.0 CG2 A:VAL720 4.9 22.2 1.0 CB A:GLN666 5.0 26.2 1.0

Magnesium binding site 4 out of 5 in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1114 b:32.8 occ:1.00 O A:HOH1713 2.1 22.9 1.0 O A:HOH1294 2.1 29.8 1.0 O A:HOH1377 2.1 23.7 1.0 O A:HOH2405 2.1 27.0 1.0 O A:HOH2366 2.2 32.3 1.0 O A:HOH2189 2.3 31.3 1.0 OE2 A:GLU957 3.6 18.8 1.0 O A:HOH1609 4.0 28.6 1.0 O A:HOH1715 4.1 30.5 1.0 ND2 A:ASN992 4.2 19.2 1.0 O A:HOH2202 4.2 37.2 1.0 O A:HOH2398 4.2 25.2 1.0 OD2 A:ASP995 4.3 16.5 1.0 O A:HOH2126 4.3 37.2 1.0 CD A:GLU957 4.4 19.2 1.0 O A:HOH1646 4.5 20.9 1.0 O A:HOH1544 4.6 24.3 1.0 CG A:GLU957 4.7 23.0 1.0 CE A:LYS311 5.0 21.9 1.0 O A:HOH2296 5.0 47.9 1.0

Magnesium binding site 5 out of 5 in the Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Plasmodium Falciparum M1 Aminopeptidase Bound to MMV1557817 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1115 b:19.8 occ:0.60 O A:HOH2347 1.9 25.3 1.0 O A:HOH2339 2.0 18.9 1.0 O A:HOH2146 2.1 32.8 1.0 O A:HOH1781 2.3 22.5 1.0 CG2 A:THR492 3.0 19.3 1.0 O A:HOH1718 3.5 12.1 1.0 OE1 A:GLU526 3.6 12.8 0.5 O A:HOH1817 4.0 22.2 1.0 CD A:GLU526 4.1 13.2 0.5 O A:HOH1301 4.1 40.1 1.0 CAB A:WRC1102 4.2 23.8 1.0 CB A:THR492 4.2 14.0 1.0 O A:HOH1230 4.3 40.6 1.0 O A:HOH2229 4.4 42.9 1.0 OG1 A:THR492 4.4 19.1 1.0 O A:HOH1813 4.4 35.7 1.0 OE2 A:GLU526 4.4 14.8 0.5 O A:HOH1618 4.5 17.1 1.0 O A:HOH2096 4.7 29.8 1.0 O A:HOH2395 4.9 53.8 1.0 CG A:GLU526 4.9 15.3 1.0 OD1 A:ASN527 4.9 41.1 1.0

T.F.De Koning-Ward, N.Drinkwater, R.C.S.Edgar, S.Mcgowan, P.J.Scammells. Characterisation of A Novel Antimalarial Agent Targeting Haemaglobin Digestion That Shows Cross-Species Reactivity and Excellent in Vivo Properties. Mbio 2024.
ISSN: ESSN 2150-7511