Calcium in PDB 4yuq: CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354

The structure of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354, PDB code: 4yuq was solved by E.A.Merritt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	68.701, 94.253, 87.395, 90.00, 93.06, 90.00
R / Rfree (%)	24 / 27.3

The binding sites of Calcium atom in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 (pdb code 4yuq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354, PDB code: 4yuq:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:64.0 occ:1.00 OE1 A:GLU356 2.3 64.1 1.0 OD1 A:ASN347 2.3 62.4 1.0 OD2 A:ASP349 2.3 65.2 1.0 O A:GLN351 2.3 63.1 1.0 OD1 A:ASP345 2.3 66.3 1.0 OE2 A:GLU356 2.3 63.5 1.0 CD A:GLU356 2.6 63.7 1.0 CG A:ASP349 3.1 66.2 1.0 CG A:ASN347 3.2 64.1 1.0 OD1 A:ASP349 3.4 66.2 1.0 C A:GLN351 3.5 65.8 1.0 ND2 A:ASN347 3.5 64.7 1.0 CG A:ASP345 3.5 68.5 1.0 CG A:GLU356 4.1 66.5 1.0 OD2 A:ASP353 4.1 67.0 1.0 OD2 A:ASP345 4.1 70.5 1.0 N A:GLN351 4.3 69.0 1.0 CA A:GLN351 4.4 67.8 1.0 N A:LEU352 4.4 65.5 1.0 N A:ASP349 4.4 66.8 1.0 CA A:LEU352 4.4 63.0 1.0 CB A:ASN347 4.5 66.8 1.0 CB A:ASP349 4.5 67.6 1.0 N A:ASP353 4.5 62.0 1.0 CG A:ASP353 4.6 65.5 1.0 CB A:GLN351 4.6 71.5 1.0 CB A:ASP345 4.6 69.0 1.0 N A:ASN347 4.7 70.0 1.0 CA A:ASP345 4.7 71.0 1.0 C A:LEU352 4.8 61.1 1.0 CA A:ASP349 4.9 67.4 1.0 N A:GLY348 4.9 71.4 1.0 CB A:GLU356 4.9 65.7 1.0 CA A:ASN347 5.0 69.7 1.0

Calcium binding site 2 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:56.5 occ:1.00 OD1 A:ASN396 2.3 53.9 1.0 OD1 A:ASP392 2.3 58.8 1.0 O A:PHE398 2.3 54.5 1.0 OD1 A:ASP394 2.3 58.0 1.0 OE2 A:GLU403 2.3 58.6 1.0 OE2 A:GLU400 2.3 56.8 1.0 OE1 A:GLU403 2.3 57.6 1.0 CD A:GLU403 2.6 55.8 1.0 CG A:ASN396 3.3 56.4 1.0 CG A:ASP392 3.4 56.5 1.0 CG A:ASP394 3.4 59.8 1.0 CD A:GLU400 3.4 58.1 1.0 C A:PHE398 3.5 55.2 1.0 ND2 A:ASN396 3.8 56.5 1.0 OD2 A:ASP394 3.8 60.6 1.0 OE1 A:GLU400 3.9 60.0 1.0 OD2 A:ASP392 4.1 55.5 1.0 CG A:GLU403 4.1 53.0 1.0 CA A:ASP392 4.2 55.3 1.0 N A:GLU400 4.2 55.6 1.0 CB A:ASP392 4.2 56.8 1.0 N A:ASP394 4.3 56.8 1.0 N A:PHE398 4.3 59.2 1.0 CA A:ILE399 4.3 53.5 1.0 N A:ILE399 4.4 53.7 1.0 C A:ASP392 4.4 55.1 1.0 CA A:PHE398 4.4 57.5 1.0 N A:ASN396 4.5 60.5 1.0 N A:PHE393 4.5 55.1 1.0 CB A:ASN396 4.5 58.9 1.0 CB A:ASP394 4.6 59.9 1.0 CG A:GLU400 4.6 59.0 1.0 N A:LYS395 4.7 61.8 1.0 CB A:GLU400 4.7 58.2 1.0 C A:ILE399 4.8 54.8 1.0 CB A:PHE398 4.8 57.6 1.0 CA A:ASP394 4.8 59.6 1.0 O A:ASP392 4.9 55.0 1.0 CA A:ASN396 5.0 60.2 1.0 C A:ASP394 5.0 61.7 1.0

Calcium binding site 3 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:89.2 occ:1.00 O A:LYS434 2.3 83.2 1.0 OE2 A:GLU439 2.3 90.0 1.0 OG A:SER432 2.3 89.9 1.0 OD1 A:ASP428 2.3 87.3 1.0 OE1 A:GLU439 2.3 85.7 1.0 OD1 A:ASP430 2.4 87.1 1.0 CD A:GLU439 2.6 86.2 1.0 CG A:ASP430 3.2 88.5 1.0 OD2 A:ASP430 3.5 90.6 1.0 C A:LYS434 3.5 84.0 1.0 CG A:ASP428 3.6 87.3 1.0 CB A:SER432 3.6 92.2 1.0 CG A:GLU439 4.0 84.3 1.0 N A:SER432 4.2 89.1 1.0 N A:SER436 4.3 84.5 1.0 N A:LYS434 4.4 86.6 1.0 OD2 A:ASP428 4.4 89.8 1.0 N A:ILE435 4.4 84.4 1.0 CA A:LYS434 4.4 86.3 1.0 CA A:SER432 4.4 91.5 1.0 CA A:ILE435 4.4 82.7 1.0 OG A:SER436 4.5 90.0 1.0 CA A:ASP428 4.5 81.7 1.0 CB A:ASP428 4.5 83.3 1.0 CB A:ASP430 4.6 89.3 1.0 N A:ASP430 4.6 85.2 1.0 C A:ILE435 4.7 83.7 1.0 CB A:SER436 4.8 89.9 1.0 CB A:LYS434 4.8 89.6 1.0 C A:ASP428 4.8 82.4 1.0 N A:ALA429 4.9 82.1 1.0 C A:SER432 4.9 89.6 1.0 CA A:ASP430 5.0 87.8 1.0

Calcium binding site 4 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:0.8 occ:1.00 OD1 A:ASN464 2.3 0.6 1.0 O A:GLU468 2.3 0.6 1.0 OE2 A:GLU473 2.3 0.9 1.0 OE1 A:GLU473 2.3 0.5 1.0 OD2 A:ASP462 2.3 0.9 1.0 OD1 A:ASP466 2.3 0.4 1.0 CD A:GLU473 2.6 0.8 1.0 CG A:ASN464 3.2 0.0 1.0 CG A:ASP466 3.2 0.9 1.0 ND2 A:ASN464 3.5 0.8 1.0 CG A:ASP462 3.5 0.9 1.0 C A:GLU468 3.5 0.8 1.0 OD2 A:ASP466 3.6 0.9 1.0 OD2 A:ASP470 3.8 0.8 1.0 N A:ASN465 4.0 0.2 1.0 N A:ASP466 4.0 0.5 1.0 N A:ASN464 4.1 0.9 1.0 OD1 A:ASP462 4.2 0.9 1.0 CG A:GLU473 4.2 0.8 1.0 N A:ARG463 4.3 0.6 1.0 N A:GLU468 4.3 0.7 1.0 CB A:ASP466 4.4 0.9 1.0 N A:VAL469 4.4 98.1 1.0 CB A:ASN464 4.4 0.6 1.0 CA A:GLU468 4.5 0.9 1.0 CA A:VAL469 4.5 96.5 1.0 CA A:ASP462 4.6 0.5 1.0 C A:ASP462 4.6 0.9 1.0 N A:ASP470 4.6 97.6 1.0 CA A:ASN464 4.6 0.4 1.0 CB A:ASP462 4.6 0.3 1.0 CA A:ASP466 4.7 0.2 1.0 C A:ASN464 4.7 0.9 1.0 CG A:ASP470 4.7 0.9 1.0 CA A:ASN465 4.8 0.7 1.0 N A:GLY467 4.9 0.5 1.0 C A:ASN465 5.0 1.0 1.0 C A:ASP466 5.0 0.4 1.0

Calcium binding site 5 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:58.9 occ:1.00 OD2 B:ASP349 2.3 55.6 1.0 OE2 B:GLU356 2.3 58.0 1.0 O B:GLN351 2.3 60.1 1.0 OE1 B:GLU356 2.3 57.0 1.0 OD1 B:ASN347 2.3 58.7 1.0 OD1 B:ASP345 2.3 57.9 1.0 CD B:GLU356 2.5 55.7 1.0 CG B:ASP349 3.1 56.1 1.0 CG B:ASN347 3.2 60.6 1.0 OD1 B:ASP349 3.3 57.4 1.0 ND2 B:ASN347 3.4 61.1 1.0 C B:GLN351 3.5 59.7 1.0 CG B:ASP345 3.5 59.0 1.0 CG B:GLU356 4.0 55.2 1.0 OD2 B:ASP353 4.1 55.9 1.0 OD2 B:ASP345 4.2 62.0 1.0 N B:GLN351 4.3 64.0 1.0 CA B:GLN351 4.3 62.2 1.0 N B:LEU352 4.4 56.9 1.0 CA B:LEU352 4.4 52.7 1.0 CB B:ASP349 4.5 56.6 1.0 N B:ASP349 4.5 55.7 1.0 N B:ASP353 4.5 51.3 1.0 CB B:ASN347 4.5 64.1 1.0 CB B:GLN351 4.5 64.2 1.0 CG B:ASP353 4.6 54.0 1.0 CB B:ASP345 4.6 59.4 1.0 CA B:ASP345 4.7 60.6 1.0 N B:ASN347 4.8 64.6 1.0 C B:LEU352 4.8 51.9 1.0 CA B:ASP349 4.9 55.4 1.0 CB B:GLU356 4.9 52.7 1.0 N B:GLY348 5.0 61.3 1.0

Calcium binding site 6 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:51.0 occ:1.00 OD1 B:ASN396 2.3 52.6 1.0 O B:PHE398 2.3 49.3 1.0 OD1 B:ASP392 2.3 55.4 1.0 OE2 B:GLU403 2.3 47.6 1.0 OD1 B:ASP394 2.3 50.0 1.0 OE1 B:GLU403 2.3 46.6 1.0 OE2 B:GLU400 2.3 63.5 1.0 CD B:GLU403 2.6 46.6 1.0 CG B:ASN396 3.3 54.6 1.0 CG B:ASP394 3.4 52.9 1.0 CG B:ASP392 3.4 53.2 1.0 CD B:GLU400 3.4 66.1 1.0 C B:PHE398 3.5 52.2 1.0 OD2 B:ASP394 3.8 57.8 1.0 ND2 B:ASN396 3.8 53.1 1.0 OE1 B:GLU400 3.9 70.8 1.0 CG B:GLU403 4.1 45.7 1.0 OD2 B:ASP392 4.1 54.6 1.0 N B:GLU400 4.2 53.1 1.0 CA B:ASP392 4.2 48.9 1.0 CB B:ASP392 4.3 52.1 1.0 N B:ASP394 4.3 51.8 1.0 N B:PHE398 4.3 55.7 1.0 CA B:ILE399 4.4 50.6 1.0 N B:ILE399 4.4 52.0 1.0 C B:ASP392 4.4 49.2 1.0 CA B:PHE398 4.4 54.5 1.0 CB B:ASN396 4.5 56.6 1.0 N B:ASN396 4.5 58.5 1.0 N B:PHE393 4.5 47.8 1.0 CB B:ASP394 4.6 52.4 1.0 CG B:GLU400 4.7 60.4 1.0 CB B:GLU400 4.7 56.5 1.0 C B:ILE399 4.8 50.9 1.0 N B:LYS395 4.8 60.0 1.0 CB B:PHE398 4.8 54.5 1.0 CA B:ASP394 4.9 54.5 1.0 CA B:ASN396 5.0 57.9 1.0 O B:ASP392 5.0 51.6 1.0

Calcium binding site 7 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca503 b:0.2 occ:1.00 OD1 B:ASP430 2.3 1.0 1.0 OD2 B:ASP430 2.3 0.7 1.0 OE2 B:GLU439 2.4 94.4 1.0 OG B:SER432 2.4 96.9 1.0 CG B:ASP430 2.6 0.1 1.0 CD B:GLU439 2.9 89.5 1.0 OE1 B:GLU439 3.2 92.4 1.0 CB B:SER432 3.4 95.6 1.0 O B:LYS434 3.4 76.7 1.0 OD1 B:ASP428 3.6 79.9 1.0 CB B:ASP430 4.0 0.1 1.0 OG B:SER436 4.0 84.1 1.0 CG B:GLU439 4.1 85.3 1.0 CB B:SER436 4.4 84.2 1.0 N B:SER432 4.5 93.5 1.0 CA B:SER432 4.6 94.4 1.0 C B:LYS434 4.6 78.0 1.0 N B:SER436 4.7 79.4 1.0 N B:ASP430 4.8 93.7 1.0 CG B:ASP428 4.8 81.5 1.0 OE1 B:GLU468 4.8 94.7 1.0 CA B:ASP430 4.9 97.6 1.0

Calcium binding site 8 out of 8 in the CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of CDPK1 From Eimeria Tenella in Complex with Inhibitor UW1354 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca504 b:96.2 occ:1.00 OD2 B:ASP462 2.3 92.1 1.0 OD1 B:ASP466 2.3 99.0 1.0 OE2 B:GLU473 2.3 97.3 1.0 OE1 B:GLU473 2.3 90.7 1.0 O B:GLU468 2.3 96.6 1.0 OD1 B:ASN464 2.3 0.3 1.0 CD B:GLU473 2.6 93.3 1.0 CG B:ASP466 3.1 0.4 1.0 CG B:ASN464 3.2 0.5 1.0 CG B:ASP462 3.3 91.4 1.0 ND2 B:ASN464 3.4 0.2 1.0 OD2 B:ASP466 3.5 0.9 1.0 C B:GLU468 3.6 95.3 1.0 OD1 B:ASP462 3.7 91.2 1.0 OD2 B:ASP470 3.8 92.5 1.0 N B:ASP466 4.0 0.0 1.0 N B:ASN465 4.1 0.7 1.0 CG B:GLU473 4.2 93.5 1.0 CB B:ASP466 4.3 0.5 1.0 N B:GLU468 4.3 99.0 1.0 N B:VAL469 4.5 90.5 1.0 CA B:VAL469 4.5 88.0 1.0 CA B:GLU468 4.5 95.8 1.0 CB B:ASN464 4.6 0.2 1.0 CB B:ASP462 4.6 92.5 1.0 N B:ASP470 4.6 87.0 1.0 CA B:ASP466 4.6 0.3 1.0 CG B:ASP470 4.7 92.1 1.0 CA B:ASP462 4.7 95.1 1.0 C B:ASN464 4.8 0.2 1.0 N B:ASN464 4.8 0.3 1.0 C B:ASN465 4.9 0.2 1.0 N B:GLY467 4.9 0.3 1.0 CA B:ASN464 4.9 0.7 1.0 CA B:ASN465 4.9 0.9 1.0 C B:ASP466 4.9 0.1 1.0 CB B:GLU473 5.0 90.0 1.0 C B:ASP462 5.0 0.4 1.0

K.K.Ojo, R.Vidadala, D.J.Maly, W.C.Van Voorhis, E.A.Merritt. Cdpk Is A Druggable Target in the Apicomplexan Parasite Eimeria To Be Published.