Calcium in PDB 3lij: Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp

The structure of Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp, PDB code: 3lij was solved by W.Qiu, A.Hutchinson, A.Wernimont, J.R.Walker, H.Sullivan, Y.-H.Lin, F.Mackenzie, I.Kozieradzki, D.Cossar, M.Schapira, G.Senisterra, M.Vedadi, C.H.Arrowsmith, C.Bountra, J.Weigelt, A.M.Edwards, A.Bochkarev, 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)	19.56 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.080, 88.060, 58.610, 90.00, 118.07, 90.00
R / Rfree (%)	20.3 / 22.9

The structure of Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp (pdb code 3lij). 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 Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp, PDB code: 3lij:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp


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 Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:20.7 occ:1.00 O A:HOH666 2.3 27.1 1.0 OD2 A:ASP383 2.3 22.3 1.0 OE2 A:GLU390 2.3 24.5 1.0 O A:GLN385 2.3 29.5 1.0 OD1 A:ASP379 2.3 32.5 1.0 OD1 A:ASN381 2.4 34.1 1.0 OE1 A:GLU390 2.5 26.9 1.0 CD A:GLU390 2.7 24.5 1.0 CG A:ASP383 3.3 29.9 1.0 CG A:ASN381 3.5 42.2 1.0 C A:GLN385 3.6 30.1 1.0 CG A:ASP379 3.6 32.6 1.0 OD1 A:ASP383 3.8 28.8 1.0 ND2 A:ASN381 3.9 28.0 1.0 N A:GLN385 4.2 25.9 1.0 CG A:GLU390 4.2 31.0 1.0 N A:ASP383 4.3 27.1 1.0 OD2 A:ASP387 4.3 43.1 1.0 CA A:ASP379 4.3 27.2 1.0 OD2 A:ASP379 4.4 31.9 1.0 CA A:GLN385 4.4 26.7 1.0 CB A:ASP383 4.4 28.0 1.0 CB A:ASP379 4.5 27.3 1.0 N A:LEU386 4.5 26.0 1.0 CA A:LEU386 4.5 26.1 1.0 N A:ASN381 4.6 28.9 1.0 C A:ASP379 4.6 32.1 1.0 O A:HOH542 4.6 38.5 1.0 N A:ASP387 4.7 27.4 1.0 CA A:ASP383 4.7 26.7 1.0 CB A:ASN381 4.7 31.4 1.0 N A:GLY382 4.8 28.7 1.0 CB A:GLN385 4.8 28.9 1.0 N A:GLY384 4.9 27.9 1.0 CG A:ASP387 4.9 36.7 1.0 CA A:ASN381 4.9 28.5 1.0 N A:LYS380 4.9 29.5 1.0 C A:ASP383 5.0 31.8 1.0 C A:ASN381 5.0 31.5 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp


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 Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca518 b:25.4 occ:1.00 OD1 A:ASP423 2.2 29.0 1.0 O A:TYR429 2.3 32.1 1.0 OE1 A:GLU434 2.4 31.5 1.0 OD2 A:ASP431 2.4 40.4 1.0 OD1 A:ASP425 2.4 35.5 1.0 OD1 A:ASN427 2.4 26.9 1.0 OE2 A:GLU434 2.7 28.2 1.0 CD A:GLU434 2.8 39.8 1.0 CG A:ASP423 3.3 32.4 1.0 CG A:ASN427 3.3 37.5 1.0 CG A:ASP431 3.5 35.9 1.0 C A:TYR429 3.5 32.2 1.0 CG A:ASP425 3.6 37.3 1.0 ND2 A:ASN427 3.8 30.8 1.0 CA A:ASP423 4.0 28.5 1.0 N A:ASP431 4.0 26.3 1.0 CB A:ASP423 4.0 29.5 1.0 OD2 A:ASP423 4.1 36.3 1.0 OD2 A:ASP425 4.2 43.5 1.0 OD1 A:ASP431 4.2 34.9 1.0 N A:ASN427 4.3 29.6 1.0 N A:TYR429 4.3 30.4 1.0 CB A:ASP431 4.3 26.6 1.0 CG A:GLU434 4.3 32.4 1.0 N A:ASP425 4.4 28.4 1.0 CA A:TYR429 4.4 29.3 1.0 N A:ILE430 4.4 27.6 1.0 C A:ASP423 4.4 32.3 1.0 CA A:ILE430 4.4 27.1 1.0 CB A:ASN427 4.4 29.8 1.0 N A:PHE424 4.6 28.3 1.0 O A:HOH536 4.6 30.9 1.0 CB A:ASP425 4.7 29.7 1.0 C A:ILE430 4.7 30.9 1.0 N A:ARG426 4.7 28.8 1.0 CA A:ASN427 4.8 29.6 1.0 CA A:ASP431 4.8 25.0 1.0 CB A:TYR429 4.8 30.0 1.0 O A:HOH14 4.8 26.9 1.0 CA A:ASP425 4.9 28.3 1.0 N A:GLY428 5.0 31.6 1.0 C A:ASP425 5.0 32.4 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp


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 Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca519 b:43.3 occ:1.00 OE2 A:GLU470 2.2 58.1 1.0 O A:LYS465 2.2 44.0 1.0 OD1 A:ASP459 2.3 53.2 1.0 OD2 A:ASP461 2.3 69.2 1.0 OD1 A:ASN463 2.3 61.3 1.0 OE1 A:GLU470 2.6 58.6 1.0 CD A:GLU470 2.7 68.0 1.0 CG A:ASP461 3.4 66.2 1.0 CG A:ASN463 3.4 70.7 1.0 CG A:ASP459 3.4 51.3 1.0 C A:LYS465 3.5 43.3 1.0 OD1 A:ASP461 3.8 67.7 1.0 ND2 A:ASN463 4.0 64.5 1.0 CG A:GLU470 4.2 56.9 1.0 CA A:ASP459 4.2 44.4 1.0 CB A:ASP459 4.3 45.5 1.0 OD2 A:ASP459 4.3 51.6 1.0 N A:LYS465 4.3 40.7 1.0 N A:ASN463 4.3 50.5 1.0 N A:ILE466 4.4 38.1 1.0 CA A:LYS465 4.4 39.9 1.0 CA A:ILE466 4.4 36.6 1.0 N A:ASP461 4.4 54.0 1.0 N A:SER467 4.5 40.1 1.0 CB A:ASN463 4.5 51.9 1.0 OG A:SER467 4.5 52.5 1.0 C A:ASP459 4.5 50.8 1.0 O A:HOH633 4.6 45.1 1.0 CB A:ASP461 4.6 57.6 1.0 N A:GLY462 4.6 52.9 1.0 N A:GLN460 4.7 49.6 1.0 CA A:ASP461 4.9 54.8 1.0 CA A:ASN463 4.9 50.1 1.0 CB A:LYS465 4.9 43.3 1.0 C A:ILE466 4.9 41.3 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp


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 Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca520 b:24.4 occ:1.00 OD2 A:ASP493 2.2 34.1 1.0 OD1 A:ASP497 2.3 37.9 1.0 OD1 A:ASN495 2.3 26.9 1.0 O A:ASP499 2.5 31.8 1.0 OE2 A:GLU504 2.5 30.3 1.0 OE1 A:GLU504 2.6 32.1 1.0 CD A:GLU504 2.9 39.8 1.0 CG A:ASP497 3.3 38.3 1.0 CG A:ASP493 3.4 36.3 1.0 CG A:ASN495 3.5 38.3 1.0 C A:ASP499 3.6 32.8 1.0 OD2 A:ASP497 3.7 41.4 1.0 ND2 A:ASN495 4.1 33.6 1.0 OD1 A:ASP493 4.2 35.1 1.0 N A:ASP499 4.2 32.2 1.0 N A:ASN495 4.3 30.3 1.0 CG A:GLU504 4.4 31.8 1.0 N A:ASP497 4.4 33.9 1.0 CA A:ASP499 4.4 30.4 1.0 CB A:ASP493 4.4 33.8 1.0 CA A:ASP493 4.4 32.0 1.0 OD2 A:ASP501 4.5 40.7 1.0 N A:VAL500 4.5 29.5 1.0 N A:ASP501 4.5 29.4 1.0 CB A:ASP497 4.5 35.7 1.0 CA A:VAL500 4.5 28.4 1.0 N A:SER494 4.5 32.2 1.0 CB A:ASN495 4.6 30.0 1.0 CG A:ASP501 4.7 37.5 1.0 CA A:ASN495 4.8 30.5 1.0 N A:ASN496 4.8 33.3 1.0 CB A:ASP499 4.8 32.8 1.0 CA A:ASP497 4.9 34.3 1.0 C A:ASN495 4.9 34.3 1.0 N A:GLY498 4.9 34.8 1.0 C A:ASP493 4.9 36.4 1.0 C A:VAL500 5.0 32.8 1.0

W.Qiu, A.Hutchinson, A.Wernimont, J.R.Walker, H.Sullivan, Y.-H.Lin, F.Mackenzie, I.Kozieradzki, D.Cossar, M.Schapira, G.Senisterra, M.Vedadi, C.H.Arrowsmith, C.Bountra, J.Weigelt, A.M.Edwards, A.Bochkarev, R.Hui, M.Amani. Crystal Structure of Full Length CPCDPK3 (CGD5_820) in Complex with CA2+ and Amppnp To Be Published.