Iodine in PDB 5t3n: Sp-2CL-Camps Bound to Pkar CBD2

All present enzymatic activity of Sp-2CL-Camps Bound to Pkar CBD2:
2.7.11.11;

The structure of Sp-2CL-Camps Bound to Pkar CBD2, PDB code: 5t3n was solved by D.R.Littler, P.Gilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.42 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	64.190, 64.190, 195.710, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 30.7

The structure of Sp-2CL-Camps Bound to Pkar CBD2 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iodine atom in the Sp-2CL-Camps Bound to Pkar CBD2 (pdb code 5t3n). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Sp-2CL-Camps Bound to Pkar CBD2, PDB code: 5t3n:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Sp-2CL-Camps Bound to Pkar CBD2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Sp-2CL-Camps Bound to Pkar CBD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:67.1 occ:0.45 NH2 A:ARG408 3.7 46.7 1.0 CE A:LYS323 3.7 49.8 1.0 NE A:ARG408 3.8 56.9 1.0 CZ A:ARG408 4.2 51.6 1.0 CD2 A:LEU409 4.2 52.7 1.0 NZ A:LYS323 4.3 50.8 1.0 SG A:CYS327 4.5 58.1 1.0 CD A:LYS323 4.9 49.6 1.0 CB A:LYS323 5.0 45.9 1.0 CD A:ARG408 5.0 63.2 1.0

Iodine binding site 2 out of 5 in the Sp-2CL-Camps Bound to Pkar CBD2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Sp-2CL-Camps Bound to Pkar CBD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:0.3 occ:1.00 CG A:LYS371 3.8 68.8 1.0 CE A:LYS371 4.0 86.5 1.0 CG2 A:ILE306 4.1 92.9 1.0 CB A:HIS309 4.2 92.3 1.0 CA A:ILE306 4.2 100.0 1.0 N A:GLY372 4.2 43.0 1.0 O A:ILE306 4.2 94.4 1.0 CA A:GLY372 4.3 42.1 1.0 CD A:LYS371 4.4 78.7 1.0 CG1 A:ILE306 4.4 99.5 1.0 NZ A:LYS371 4.4 88.7 1.0 CB A:ILE306 4.4 96.0 1.0 CD2 A:HIS309 4.5 99.0 1.0 CG A:HIS309 4.6 99.7 1.0 C A:ILE306 4.7 90.3 1.0 C A:LYS371 4.7 52.3 1.0 CB A:LYS371 5.0 62.2 1.0

Iodine binding site 3 out of 5 in the Sp-2CL-Camps Bound to Pkar CBD2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Sp-2CL-Camps Bound to Pkar CBD2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I501 b:93.2 occ:1.00 CG B:GLU430 3.7 88.5 1.0 CB B:GLU430 3.8 81.3 1.0 ND2 A:ASN356 4.0 61.0 1.0 CG2 A:THR370 4.0 63.8 1.0 CB A:ASN356 4.3 55.7 1.0 CA B:VAL427 4.5 72.6 1.0 CD B:GLU430 4.6 95.6 1.0 CG A:ASN356 4.7 62.1 1.0 CG2 B:VAL427 4.8 70.5 1.0 CB A:THR370 4.8 60.0 1.0 OE1 B:GLU430 4.9 98.0 1.0 CG1 B:VAL427 5.0 66.7 1.0

Iodine binding site 4 out of 5 in the Sp-2CL-Camps Bound to Pkar CBD2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Sp-2CL-Camps Bound to Pkar CBD2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I502 b:0.7 occ:1.00 N B:PHE395 3.6 53.4 1.0 CB B:PHE395 3.9 52.7 1.0 CB B:ASN394 4.3 53.5 1.0 CA B:PHE395 4.3 51.7 1.0 C B:ASN394 4.5 54.2 1.0 CA B:ASN394 4.5 54.2 1.0

Iodine binding site 5 out of 5 in the Sp-2CL-Camps Bound to Pkar CBD2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Sp-2CL-Camps Bound to Pkar CBD2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I503 b:85.6 occ:1.00 CA B:GLY296 3.7 89.3 1.0 N B:LYS299 3.8 96.6 1.0 C B:GLY296 4.0 89.9 1.0 CB B:LYS299 4.1 100.0 1.0 N B:GLY296 4.1 88.6 1.0 O B:GLY296 4.2 90.3 1.0 CB B:LYS298 4.4 94.7 1.0 CA B:LYS299 4.6 0.2 1.0 N B:LYS298 4.6 88.5 1.0 C B:LYS298 4.7 95.2 1.0 N B:ALA297 4.8 87.5 1.0 CA B:LYS298 4.8 94.8 1.0

D.R.Littler, H.E.Bullen, K.L.Harvey, T.Beddoe, B.S.Crabb, J.Rossjohn, P.R.Gilson. Disrupting the Allosteric Interaction Between the Plasmodium Falciparum Camp-Dependent Kinase and Its Regulatory Subunit. J. Biol. Chem. V. 291 25375 2016.
ISSN: ESSN 1083-351X
PubMed: 27738107
DOI: 10.1074/JBC.M116.750174