Calcium in PDB 4ieb: Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440

All present enzymatic activity of Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440:
2.7.11.17;

The structure of Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440, PDB code: 4ieb was solved by A.K.Wernimont, J.D.Artz, M.El Bakkouri, M.Schapira, A.M.Edwards, C.H.Arrowsmith, C.Bountra, R.Hui, M.Amani, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.174, 96.684, 102.360, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.7

The binding sites of Calcium atom in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 (pdb code 4ieb). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440, PDB code: 4ieb:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440


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 A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:20.3 occ:1.00 OD1 A:ASP415 2.2 24.9 1.0 OE2 A:GLU423 2.3 23.4 1.0 O A:TYR421 2.3 22.7 1.0 OD1 A:ASP417 2.4 26.7 1.0 OE1 A:GLU426 2.4 20.6 1.0 OD1 A:ASN419 2.4 25.3 1.0 OE2 A:GLU426 2.7 19.6 1.0 CD A:GLU426 2.9 19.4 1.0 CG A:ASP415 3.3 26.1 1.0 CG A:ASN419 3.4 26.3 1.0 CD A:GLU423 3.4 23.6 1.0 C A:TYR421 3.5 22.6 1.0 CG A:ASP417 3.6 24.8 1.0 OE1 A:GLU423 4.0 26.3 1.0 ND2 A:ASN419 4.0 24.9 1.0 OD2 A:ASP417 4.1 24.2 1.0 OD2 A:ASP415 4.1 28.0 1.0 N A:TYR421 4.2 24.1 1.0 N A:GLU423 4.2 19.4 1.0 CA A:ASP415 4.3 23.7 1.0 CB A:ASP415 4.3 24.8 1.0 N A:ASN419 4.3 28.2 1.0 CA A:TYR421 4.3 23.9 1.0 N A:ASP417 4.4 23.6 1.0 CG A:GLU426 4.4 18.7 1.0 N A:ILE422 4.4 21.2 1.0 CA A:ILE422 4.4 20.1 1.0 C A:ASP415 4.5 23.3 1.0 CB A:ASN419 4.6 27.3 1.0 N A:PHE416 4.6 22.8 1.0 CG A:GLU423 4.7 21.7 1.0 N A:LYS418 4.7 27.0 1.0 CB A:TYR421 4.7 25.0 1.0 CB A:ASP417 4.8 24.3 1.0 C A:ILE422 4.8 20.6 1.0 CB A:GLU423 4.8 19.3 1.0 CA A:ASN419 4.9 28.0 1.0 O A:HOH811 4.9 20.6 1.0 CA A:ASP417 4.9 25.1 1.0 N A:GLY420 4.9 28.3 1.0 O A:HOH965 5.0 23.6 1.0 C A:ASP417 5.0 26.6 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440


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 A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:21.0 occ:1.00 OD1 A:ASP368 2.1 19.9 1.0 O A:HOH701 2.3 19.3 1.0 O A:GLN374 2.3 20.2 1.0 OD1 A:ASN370 2.4 22.8 1.0 OE1 A:GLU379 2.4 21.5 1.0 OD2 A:ASP372 2.4 20.0 1.0 OE2 A:GLU379 2.5 22.2 1.0 CD A:GLU379 2.8 21.6 1.0 CG A:ASP372 3.3 21.0 1.0 CG A:ASP368 3.4 20.1 1.0 CG A:ASN370 3.4 23.8 1.0 C A:GLN374 3.6 20.4 1.0 OD1 A:ASP372 3.7 21.9 1.0 ND2 A:ASN370 3.9 24.5 1.0 OD2 A:ASP368 4.2 20.5 1.0 N A:GLN374 4.2 18.2 1.0 CG A:GLU379 4.3 21.9 1.0 N A:ASP372 4.3 19.3 1.0 CB A:ASP368 4.3 20.5 1.0 CA A:ASP368 4.4 21.6 1.0 OD2 A:ASP376 4.4 30.1 1.0 O A:HOH862 4.4 40.8 1.0 CA A:GLN374 4.4 19.9 1.0 N A:ASN370 4.4 25.5 1.0 CA A:LEU375 4.4 21.5 1.0 N A:LEU375 4.5 20.5 1.0 N A:ASP376 4.6 23.0 1.0 CB A:ASN370 4.6 25.3 1.0 CB A:ASP372 4.6 20.5 1.0 C A:ASP368 4.6 23.1 1.0 N A:GLY371 4.7 23.4 1.0 CB A:GLN374 4.7 21.3 1.0 CG A:ASP376 4.8 28.0 1.0 N A:GLY373 4.8 18.0 1.0 CA A:ASP372 4.8 19.1 1.0 C A:ASN370 4.8 25.1 1.0 CA A:ASN370 4.8 24.9 1.0 N A:LYS369 4.8 25.4 1.0 C A:LEU375 4.9 22.1 1.0 O A:HOH882 4.9 30.3 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440


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 A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:24.4 occ:1.00 OD1 A:ASP451 2.2 24.6 1.0 O A:HOH702 2.3 29.3 1.0 O A:LYS457 2.4 26.1 1.0 OD2 A:ASP453 2.4 34.0 1.0 OE1 A:GLU462 2.4 24.0 1.0 OG A:SER455 2.5 30.2 1.0 OE2 A:GLU462 2.5 24.6 1.0 CD A:GLU462 2.8 24.8 1.0 CG A:ASP453 3.3 35.8 1.0 CG A:ASP451 3.4 24.6 1.0 OD1 A:ASP453 3.6 39.8 1.0 C A:LYS457 3.6 25.1 1.0 CB A:SER455 3.6 30.5 1.0 N A:SER455 3.9 30.4 1.0 CA A:ASP451 4.2 24.6 1.0 O A:HOH729 4.2 31.0 1.0 N A:LYS457 4.2 25.9 1.0 OD2 A:ASP451 4.3 24.9 1.0 CA A:SER455 4.3 29.8 1.0 CB A:ASP451 4.3 24.2 1.0 CG A:GLU462 4.4 25.0 1.0 N A:ASP453 4.4 31.2 1.0 CA A:ILE458 4.4 23.2 1.0 C A:ASP451 4.4 25.8 1.0 N A:ILE458 4.4 24.1 1.0 CA A:LYS457 4.5 25.8 1.0 CB A:ASP453 4.5 34.8 1.0 N A:SER459 4.6 23.0 1.0 N A:SER452 4.6 26.6 1.0 N A:GLY456 4.7 27.5 1.0 N A:ASN454 4.7 33.0 1.0 O A:HOH732 4.8 35.3 1.0 CA A:ASP453 4.8 33.4 1.0 C A:SER455 4.8 29.6 1.0 O A:ASP451 4.9 26.6 1.0 C A:ASP453 4.9 34.3 1.0 C A:ILE458 5.0 23.5 1.0 OG A:SER459 5.0 24.6 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:27.3 occ:1.00 O A:HOH816 2.2 27.3 1.0 OD2 A:ASP485 2.2 29.8 1.0 O A:GLU491 2.4 29.2 1.0 OD1 A:ASP489 2.4 34.4 1.0 OE1 A:GLU496 2.4 27.1 1.0 OD1 A:ASN487 2.5 35.3 1.0 OE2 A:GLU496 2.6 28.4 1.0 CD A:GLU496 2.8 27.2 1.0 CG A:ASP489 3.2 35.0 1.0 CG A:ASP485 3.4 29.9 1.0 CG A:ASN487 3.5 36.2 1.0 C A:GLU491 3.6 28.7 1.0 OD2 A:ASP489 3.6 34.3 1.0 ND2 A:ASN487 4.1 35.1 1.0 OD1 A:ASP485 4.2 29.8 1.0 N A:ASP489 4.2 36.4 1.0 CA A:ASP485 4.3 32.6 1.0 OD2 A:ASP493 4.3 29.1 1.0 N A:GLU491 4.3 29.4 1.0 CB A:ASP485 4.3 31.5 1.0 CG A:GLU496 4.4 27.1 1.0 CA A:VAL492 4.4 24.1 1.0 N A:VAL492 4.4 26.3 1.0 CB A:ASP489 4.5 33.9 1.0 N A:ASP493 4.5 24.1 1.0 CA A:GLU491 4.5 30.2 1.0 N A:ASN487 4.5 37.8 1.0 C A:ASP485 4.6 35.7 1.0 CB A:ASN487 4.7 36.6 1.0 CA A:ASP489 4.7 34.4 1.0 O A:HOH730 4.7 31.1 1.0 N A:ASN488 4.7 38.8 1.0 N A:LYS486 4.8 37.5 1.0 CG A:ASP493 4.8 27.4 1.0 N A:GLY490 4.8 30.8 1.0 C A:ASN487 4.9 37.7 1.0 CA A:ASN487 4.9 37.5 1.0 C A:VAL492 4.9 23.8 1.0 C A:ASP489 5.0 32.9 1.0

A.K.Wernimont, J.D.Artz, M.El Bakkouri, M.Schapira, A.M.Edwards, C.H.Arrowsmith, C.Bountra, R.Hui, M.Amani. Crystal Structure of A GLY128MET Mutant of the Toxoplasma Cdpk, TGME49_101440 To Be Published.