Calcium in PDB 6i4f: Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State

The structure of Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State, PDB code: 6i4f was solved by E.-P.Kumpula, A.J.Lopez, L.Tajedin, H.Han, I.Kursula, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.18 / 1.50
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	68.760, 71.450, 110.040, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 19.2

The structure of Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Potassium	(K)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Calcium atom in the Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State (pdb code 6i4f). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State, PDB code: 6i4f:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State within 5.0Å range: probe atom residue distance (Å) B Occ G:Ca201 b:17.5 occ:1.00 O G:GLY41 2.3 19.3 1.0 OD1 G:ASP42 2.3 20.0 1.0 O G:VAL121 2.4 18.5 1.0 OE2 G:GLU73 2.4 19.0 1.0 O G:HOH395 2.4 20.8 1.0 O G:HOH388 2.4 21.1 1.0 OE1 G:GLU73 2.5 19.9 1.0 CD G:GLU73 2.8 18.7 1.0 HA G:ASP42 3.3 20.0 1.0 C G:GLY41 3.4 16.0 1.0 C G:VAL121 3.6 19.4 1.0 CG G:ASP42 3.6 19.8 1.0 HG13 G:VAL121 3.8 25.8 1.0 HG12 G:VAL121 3.8 25.8 1.0 H G:VAL121 3.8 23.9 1.0 HA3 G:GLY120 3.9 27.6 1.0 HA G:CYS69 3.9 21.5 1.0 N G:VAL121 3.9 19.9 1.0 CA G:ASP42 4.0 16.6 1.0 H G:SER70 4.0 19.9 1.0 HA3 G:GLY41 4.1 22.2 1.0 N G:ASP42 4.1 16.8 1.0 CG1 G:VAL121 4.2 21.5 1.0 O G:HOH321 4.2 17.6 1.0 CA G:VAL121 4.3 17.8 1.0 CG G:GLU73 4.3 16.8 1.0 CA G:GLY41 4.3 18.5 1.0 C G:GLY120 4.3 21.1 1.0 CB G:ASP42 4.4 18.6 1.0 O G:HOH368 4.4 25.7 1.0 OD2 G:ASP42 4.5 19.7 1.0 HA G:ALA122 4.5 23.8 1.0 C G:ALA122 4.5 17.4 1.0 HA G:SER123 4.6 23.4 0.2 HA G:SER123 4.6 21.9 0.8 N G:SER123 4.6 19.8 1.0 OG G:SER70 4.6 22.7 1.0 N G:ALA122 4.6 20.7 1.0 HB2 G:CYS69 4.6 20.1 1.0 CA G:GLY120 4.6 23.0 1.0 H G:SER123 4.6 23.8 0.8 H G:SER123 4.7 23.8 0.2 O G:HOH400 4.7 33.4 1.0 HG3 G:GLU73 4.7 20.2 1.0 HG2 G:GLU73 4.7 20.2 1.0 HA2 G:GLY41 4.7 22.2 1.0 O G:HOH422 4.7 37.0 1.0 CA G:ALA122 4.8 19.8 1.0 N G:SER70 4.8 16.6 1.0 O G:ALA122 4.8 19.4 1.0 CA G:CYS69 4.8 17.9 1.0 HB3 G:ASP42 4.9 22.3 1.0 CB G:VAL121 4.9 19.5 1.0 H G:ASP42 5.0 20.2 1.0 O G:HOH343 5.0 18.9 1.0 O G:GLY120 5.0 25.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Plasmodium Falciparum Actin I (A272W Mutant) in the Mg-K-Atp/Adp State within 5.0Å range: probe atom residue distance (Å) B Occ G:Ca202 b:22.4 occ:0.81 O G:HOH377 2.3 50.7 1.0 O G:ALA92 2.3 32.8 1.0 OD2 G:ASP85 2.4 26.0 1.0 O G:GLY90 2.5 29.7 1.0 OE1 A:GLU168 2.5 27.4 1.0 O G:HOH354 2.6 61.4 1.0 OD1 G:ASP85 3.0 25.0 1.0 CG G:ASP85 3.1 26.5 1.0 C G:GLY90 3.4 26.3 1.0 C G:ALA92 3.5 32.9 1.0 HA2 G:GLY90 3.6 30.7 1.0 CD A:GLU168 3.6 24.7 1.0 H G:ALA92 3.6 27.5 1.0 O A:HOH686 3.7 39.6 1.0 N G:ALA92 3.9 22.9 1.0 HE21 G:GLN94 4.0 24.0 1.0 CA G:GLY90 4.0 25.6 1.0 HA G:VAL93 4.1 28.4 1.0 O A:HOH661 4.1 37.1 1.0 OE2 A:GLU168 4.1 23.8 1.0 HG3 G:GLN94 4.1 22.4 1.0 HB3 A:GLU168 4.2 21.2 1.0 HA3 G:GLY90 4.3 30.7 1.0 CA G:ALA92 4.3 23.4 1.0 N G:ARG91 4.3 27.6 1.0 C G:ARG91 4.4 25.0 1.0 HB3 G:ALA92 4.4 31.7 1.0 HA G:ARG91 4.5 36.4 0.5 O A:HOH658 4.5 45.2 1.0 N G:VAL93 4.5 22.4 1.0 CB G:ASP85 4.6 19.6 1.0 O G:HOH306 4.6 51.4 1.0 NE2 G:GLN94 4.7 20.0 1.0 CA G:ARG91 4.7 30.4 0.5 HA G:ARG91 4.7 35.2 0.5 CA G:ARG91 4.7 29.3 0.5 CA G:VAL93 4.8 23.7 1.0 CG A:GLU168 4.8 19.4 1.0 CB A:GLU168 4.8 17.7 1.0 HB3 G:ASP85 4.8 23.5 1.0 O G:HOH328 4.8 58.9 1.0 HB2 A:GLU168 4.9 21.2 1.0 H G:GLN94 4.9 25.6 1.0 HB2 G:ASP85 4.9 23.5 1.0 CB G:ALA92 4.9 26.4 1.0 H G:ARG91 5.0 33.2 0.5 H G:ARG91 5.0 33.2 0.5

E.P.Kumpula, A.J.Lopez, L.Tajedin, H.Han, I.Kursula. Atomic View Into Plasmodium Actin Polymerization, Atp Hydrolysis, and Fragmentation. Plos Biol. V. 17 00315 2019.
ISSN: ESSN 1545-7885
PubMed: 31199804
DOI: 10.1371/JOURNAL.PBIO.3000315