Chlorine in PDB 5ny6: Carbonic Anhydrase II Inhibitor RA12

All present enzymatic activity of Carbonic Anhydrase II Inhibitor RA12:
4.2.1.1;

The structure of Carbonic Anhydrase II Inhibitor RA12, PDB code: 5ny6 was solved by J.Brynda, P.Rezacova, M.Horejsi, J.Fanfrlik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.72 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.013, 41.107, 72.077, 90.00, 104.23, 90.00
R / Rfree (%)	13.9 / 15.4

The structure of Carbonic Anhydrase II Inhibitor RA12 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Carbonic Anhydrase II Inhibitor RA12 (pdb code 5ny6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Carbonic Anhydrase II Inhibitor RA12, PDB code: 5ny6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Carbonic Anhydrase II Inhibitor RA12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbonic Anhydrase II Inhibitor RA12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:5.3 occ:0.80 CL6 A:9EB302 0.0 5.3 0.8 CL6 A:9EB302 0.8 17.1 0.2 C6 A:9EB302 1.7 5.3 0.8 C6 A:9EB302 2.2 19.6 0.2 C5 A:9EB302 2.7 6.0 0.8 C1 A:9EB302 2.7 4.6 0.8 O1 A:9EB302 2.7 20.0 0.2 C1 A:9EB302 2.9 20.1 0.2 S A:9EB302 3.1 21.2 0.2 O1 A:9EB302 3.1 3.7 0.8 O2 A:9EB302 3.2 20.7 0.2 C5 A:9EB302 3.2 19.8 0.2 O2 A:9EB302 3.2 3.4 0.8 S A:9EB302 3.2 3.4 0.8 CG2 A:VAL143 3.4 8.1 1.0 CD2 A:LEU198 3.4 8.6 0.5 CD1 A:LEU141 3.7 8.1 1.0 CG A:LEU198 3.9 6.5 0.5 CG1 A:VAL121 4.0 7.5 1.0 C4 A:9EB302 4.0 6.4 0.8 C2 A:9EB302 4.0 5.4 0.8 CD1 A:LEU198 4.1 6.5 0.5 CG2 A:VAL207 4.1 6.8 1.0 CG2 A:VAL121 4.1 7.8 1.0 C2 A:9EB302 4.2 20.2 0.2 C4 A:9EB302 4.4 20.3 0.2 CA A:LEU198 4.5 7.4 0.5 C3 A:9EB302 4.5 6.5 0.8 CA A:LEU198 4.5 6.2 0.5 CG A:LEU198 4.6 8.7 0.5 N1 A:9EB302 4.6 20.4 0.2 CB A:LEU198 4.6 7.9 0.5 CB A:VAL121 4.7 7.3 1.0 CB A:LEU198 4.8 6.4 0.5 N1 A:9EB302 4.8 3.4 0.8 CB A:VAL143 4.8 7.4 1.0 C3 A:9EB302 4.8 20.2 0.2 CD2 A:LEU198 4.8 6.9 0.5

Chlorine binding site 2 out of 3 in the Carbonic Anhydrase II Inhibitor RA12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Carbonic Anhydrase II Inhibitor RA12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:17.1 occ:0.20 CL6 A:9EB302 0.0 17.1 0.2 CL6 A:9EB302 0.8 5.3 0.8 C6 A:9EB302 1.5 5.3 0.8 C6 A:9EB302 1.7 19.6 0.2 C5 A:9EB302 2.2 6.0 0.8 C5 A:9EB302 2.6 19.8 0.2 C1 A:9EB302 2.6 4.6 0.8 C1 A:9EB302 2.7 20.1 0.2 O2 A:9EB302 3.2 20.7 0.2 S A:9EB302 3.2 21.2 0.2 O1 A:9EB302 3.2 20.0 0.2 CG1 A:VAL121 3.3 7.5 1.0 O2 A:9EB302 3.3 3.4 0.8 CG2 A:VAL121 3.4 7.8 1.0 S A:9EB302 3.5 3.4 0.8 C4 A:9EB302 3.5 6.4 0.8 CG2 A:VAL143 3.6 8.1 1.0 O1 A:9EB302 3.7 3.7 0.8 CD1 A:LEU141 3.7 8.1 1.0 C2 A:9EB302 3.8 5.4 0.8 CD2 A:LEU198 3.9 8.6 0.5 C4 A:9EB302 3.9 20.3 0.2 CB A:VAL121 3.9 7.3 1.0 C2 A:9EB302 4.0 20.2 0.2 C3 A:9EB302 4.1 6.5 0.8 CG A:LEU198 4.3 6.5 0.5 C3 A:9EB302 4.4 20.2 0.2 CD1 A:LEU198 4.5 6.5 0.5 N1 A:9EB302 4.7 20.4 0.2 CG2 A:VAL207 4.8 6.8 1.0 CA A:VAL121 4.9 6.5 1.0 N1 A:9EB302 4.9 3.4 0.8 CB A:VAL143 5.0 7.4 1.0 CG A:LEU141 5.0 7.5 1.0

Chlorine binding site 3 out of 3 in the Carbonic Anhydrase II Inhibitor RA12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Carbonic Anhydrase II Inhibitor RA12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:44.2 occ:0.50 CL6 A:R92303 0.0 44.2 0.5 C6 A:R92303 1.7 32.0 0.5 N1 A:R92303 2.4 24.7 0.5 C1 A:R92303 2.7 30.1 0.5 C5 A:R92303 2.7 32.9 0.5 S A:R92303 3.1 28.8 0.5 O2 A:R92303 3.8 37.1 0.5 C2 A:R92303 4.0 25.6 0.5 C4 A:R92303 4.0 29.7 0.5 O1 A:R92303 4.4 29.4 0.5 C3 A:R92303 4.5 25.1 0.5

A.Pecina, J.Brynda, L.Vrzal, R.Gnanasekaran, M.Horejsi, S.M.Eyrilmez, J.Rezac, M.Lepsik, P.Rezacova, P.Hobza, P.Majer, V.Veverka, J.Fanfrlik. Ranking Power of the Sqm/Cosmo Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem V. 19 873 2018.
ISSN: ISSN 1439-7641
PubMed: 29316128
DOI: 10.1002/CPHC.201701104