Calcium in PDB 4lvo: Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2

All present enzymatic activity of Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2:
3.4.21.61;

The structure of Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2, PDB code: 4lvo was solved by C.Withers-Martinez, M.J.Blackman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.34 / 2.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.340, 76.030, 77.880, 90.00, 102.03, 90.00
R / Rfree (%)	19.1 / 23.6

The binding sites of Calcium atom in the Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2 (pdb code 4lvo). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2, PDB code: 4lvo:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2


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 PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca701 b:21.5 occ:1.00 O A:ILE439 2.3 19.1 1.0 O A:ILE444 2.4 25.2 1.0 OE2 A:GLU338 2.4 17.3 1.0 OD1 A:ASP381 2.4 24.4 1.0 OD2 A:ASP381 2.5 23.8 1.0 O A:VAL446 2.5 24.9 1.0 OD1 A:ASN442 2.5 22.6 1.0 CG A:ASP381 2.8 24.3 1.0 CG A:ASN442 3.4 25.5 1.0 CD A:GLU338 3.4 23.2 1.0 C A:ILE439 3.5 21.8 1.0 C A:ILE444 3.6 26.5 1.0 C A:VAL446 3.6 24.0 1.0 N A:VAL446 3.7 20.6 1.0 ND2 A:ASN442 3.7 26.9 1.0 CG A:GLU338 3.9 27.7 1.0 CB A:GLU338 4.1 31.9 1.0 C A:GLY445 4.1 22.1 1.0 CA A:VAL446 4.2 23.2 1.0 CB A:ASP381 4.3 21.4 1.0 CG1 A:ILE444 4.3 24.3 1.0 N A:GLY440 4.4 21.9 1.0 N A:ILE444 4.4 32.4 1.0 CA A:GLY440 4.4 22.6 1.0 CA A:ILE439 4.4 22.1 1.0 N A:GLY445 4.5 27.1 1.0 CA A:GLY445 4.5 25.2 1.0 N A:ILE439 4.5 23.7 1.0 CA A:ILE444 4.5 26.6 1.0 OE1 A:GLU338 4.5 24.3 1.0 N A:VAL447 4.6 24.1 1.0 CB A:ILE439 4.7 22.6 1.0 N A:ASN442 4.8 27.4 1.0 O A:GLY445 4.8 21.1 1.0 CB A:ASN442 4.8 24.8 1.0 C A:GLY440 4.9 26.0 1.0 CA A:VAL447 4.9 22.1 1.0 C A:ALA438 5.0 19.7 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2


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 PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:22.9 occ:1.00 O A:PHE399 2.3 21.4 1.0 OD2 A:ASP401 2.3 26.5 1.0 O A:ARG396 2.3 20.9 1.0 O C:HOH327 2.3 32.0 1.0 OE1 A:GLU392 2.4 26.1 1.0 OD1 A:ASP408 2.4 27.0 1.0 C A:ARG396 3.3 23.4 1.0 C A:PHE399 3.4 23.8 1.0 CG A:ASP401 3.4 27.4 1.0 CD A:GLU392 3.4 22.3 1.0 CG A:ASP408 3.6 26.0 1.0 N A:ARG396 3.7 20.1 1.0 N A:PHE399 3.9 29.6 1.0 OE2 A:GLU392 3.9 19.6 1.0 N A:ASP408 3.9 17.7 1.0 OD1 A:ASP401 4.0 27.8 1.0 CA A:ASP408 4.0 20.2 1.0 CA A:PHE399 4.0 30.4 1.0 CA A:ARG396 4.1 23.9 1.0 CB A:PHE399 4.3 37.6 1.0 N A:LYS397 4.3 25.5 1.0 N A:ASP401 4.3 27.6 1.0 CB A:ASP408 4.4 20.6 1.0 C A:GLY395 4.4 18.4 1.0 N A:ASP400 4.5 26.6 1.0 O A:GLU392 4.5 10.3 1.0 CA A:LYS397 4.5 25.6 1.0 OD2 A:ASP408 4.5 30.4 1.0 CB A:ASP401 4.6 27.3 1.0 N A:GLY398 4.7 24.5 1.0 CG A:GLU392 4.7 21.2 1.0 CA A:GLU392 4.7 12.9 1.0 OH C:TYR54 4.8 22.2 1.0 C A:LYS397 4.8 24.0 1.0 CA A:GLY395 4.8 16.1 1.0 CA A:ASP400 4.8 26.1 1.0 CB A:GLU392 4.8 16.3 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of PFSUB1-Prodomain-Nimp.M7 Fab Complex with Added CACL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca703 b:23.8 occ:1.00 OD1 A:ASP400 2.3 25.1 1.0 OD1 A:ASP402 2.3 25.1 1.0 OD1 A:ASP409 2.3 17.9 1.0 OE2 A:GLU392 2.4 19.6 1.0 O A:ILE406 2.4 28.0 1.0 OD1 A:ASN404 2.5 14.7 1.0 CG A:ASN404 3.2 14.5 1.0 CG A:ASP409 3.3 19.9 1.0 CD A:GLU392 3.4 22.3 1.0 CG A:ASP402 3.4 24.1 1.0 CG A:ASP400 3.4 27.0 1.0 ND2 A:ASN404 3.5 11.1 1.0 C A:ILE406 3.6 26.8 1.0 OD2 A:ASP409 3.6 20.4 1.0 CG A:GLU392 3.7 21.2 1.0 OD2 A:ASP402 3.7 19.6 1.0 CA A:ASP400 4.2 26.1 1.0 OD2 A:ASP400 4.2 26.8 1.0 CB A:ASP400 4.3 25.4 1.0 N A:ASN404 4.3 21.9 1.0 N A:ASP402 4.3 26.4 1.0 N A:ILE406 4.4 26.2 1.0 CA A:ILE406 4.4 24.6 1.0 N A:ASP401 4.4 27.6 1.0 C A:ASP400 4.5 29.5 1.0 OE1 A:GLU392 4.5 26.1 1.0 CB A:ASN404 4.5 11.8 1.0 CB A:ILE406 4.6 24.5 1.0 N A:ASP409 4.6 22.2 1.0 ND2 A:ASN389 4.6 15.8 1.0 N A:VAL407 4.6 24.4 1.0 CB A:ASP409 4.6 16.5 1.0 N A:ASN403 4.7 28.1 1.0 CB A:ASP402 4.7 25.0 1.0 N A:ASP408 4.7 17.7 1.0 CA A:VAL407 4.8 22.8 1.0 CA A:ASN404 4.9 20.4 1.0 CA A:ASP402 4.9 26.9 1.0 C A:ASP402 5.0 26.8 1.0 C A:VAL407 5.0 21.8 1.0

C.Withers-Martinez, M.Strath, F.Hackett, L.F.Haire, S.A.Howell, P.A.Walker, C.Evangelos, G.G.Dodson, M.J.Blackman. The Malaria Parasite Egress Protease SUB1 Is A Calcium-Dependent Redox Switch Subtilisin. Nat Commun V. 5 3726 2014.
ISSN: ESSN 2041-1723
PubMed: 24785947
DOI: 10.1038/NCOMMS4726