Chlorine in PDB 6cjv: Carbonic Anhydrase IX-Mimic in Complex with Sucralose

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with Sucralose:
4.2.1.1;

The structure of Carbonic Anhydrase IX-Mimic in Complex with Sucralose, PDB code: 6cjv was solved by C.L.Lomelino, A.B.Murray, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.87 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.820, 41.446, 71.740, 90.00, 103.97, 90.00
R / Rfree (%)	16.2 / 18.5

The structure of Carbonic Anhydrase IX-Mimic in Complex with Sucralose also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Carbonic Anhydrase IX-Mimic in Complex with Sucralose (pdb code 6cjv). 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 IX-Mimic in Complex with Sucralose, PDB code: 6cjv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Carbonic Anhydrase IX-Mimic in Complex with Sucralose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbonic Anhydrase IX-Mimic in Complex with Sucralose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:36.8 occ:1.00 CL1 A:G2Y302 0.0 36.8 1.0 C01 A:G2Y302 1.8 31.6 1.0 H011 A:G2Y302 2.3 37.9 1.0 H101 A:G2Y302 2.7 43.4 1.0 C02 A:G2Y302 2.7 35.6 1.0 C06 A:G2Y302 2.8 33.5 1.0 H031 A:G2Y302 2.8 45.7 1.0 O08 A:G2Y302 2.9 35.9 1.0 C10 A:G2Y302 3.0 36.2 1.0 H102 A:G2Y302 3.0 43.4 1.0 H081 A:G2Y302 3.1 43.1 1.0 C03 A:G2Y302 3.3 38.1 1.0 O05 A:G2Y302 3.4 35.6 1.0 H021 A:G2Y302 3.6 42.8 1.0 H061 A:G2Y302 3.6 40.3 1.0 C04 A:G2Y302 4.0 26.4 1.0 O11 A:G2Y302 4.3 54.2 1.0 H091 A:G2Y302 4.4 42.1 1.0 H041 A:G2Y302 4.4 31.7 1.0 O09 A:G2Y302 4.4 35.1 1.0 H111 A:G2Y302 4.8 65.1 1.0

Chlorine binding site 2 out of 3 in the Carbonic Anhydrase IX-Mimic in Complex with Sucralose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Carbonic Anhydrase IX-Mimic in Complex with Sucralose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:33.6 occ:1.00 CL2 A:G2Y302 0.0 33.6 1.0 C21 A:G2Y302 1.8 43.5 1.0 H211 A:G2Y302 2.3 52.2 1.0 H212 A:G2Y302 2.3 52.2 1.0 C17 A:G2Y302 2.8 42.0 1.0 O16 A:G2Y302 3.0 25.8 1.0 H171 A:G2Y302 3.0 50.4 1.0 HG3 A:PRO202 3.2 26.8 1.0 HD2 A:PRO202 3.2 21.8 1.0 HG21 A:VAL135 3.3 33.9 1.0 HG11 A:VAL135 3.3 23.4 1.0 HD3 A:PRO202 3.5 21.8 1.0 CD A:PRO202 3.6 18.1 1.0 CG A:PRO202 3.6 22.3 1.0 HG2 A:PRO202 3.7 26.8 1.0 HD11 A:LEU198 3.7 30.9 1.0 HD13 A:LEU198 3.8 30.9 1.0 HB A:VAL135 4.0 27.2 1.0 C14 A:G2Y302 4.0 39.8 1.0 CD1 A:LEU198 4.1 25.7 1.0 CG2 A:VAL135 4.2 28.2 1.0 CG1 A:VAL135 4.2 19.5 1.0 HD12 A:LEU198 4.2 30.9 1.0 C13 A:G2Y302 4.3 34.2 1.0 H201 A:G2Y302 4.3 45.1 1.0 CB A:VAL135 4.3 22.6 1.0 O20 A:G2Y302 4.4 37.5 1.0 O05 A:G2Y302 4.4 35.6 1.0 H141 A:G2Y302 4.6 47.7 1.0 HG12 A:VAL135 4.6 23.4 1.0 HG23 A:VAL135 4.6 33.9 1.0 O11 A:G2Y302 4.7 54.2 1.0 O12 A:G2Y302 4.7 41.6 1.0 HG22 A:VAL135 4.8 33.9 1.0 HG13 A:VAL135 4.8 23.4 1.0 C15 A:G2Y302 4.9 32.7 1.0

Chlorine binding site 3 out of 3 in the Carbonic Anhydrase IX-Mimic in Complex with Sucralose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Carbonic Anhydrase IX-Mimic in Complex with Sucralose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:32.6 occ:1.00 CL3 A:G2Y302 0.0 32.6 1.0 C18 A:G2Y302 1.8 29.7 1.0 H182 A:G2Y302 2.3 35.7 1.0 H181 A:G2Y302 2.3 35.7 1.0 C13 A:G2Y302 2.5 34.2 1.0 HD11 A:LEU141 2.9 21.3 1.0 HG21 A:VAL131 2.9 24.3 1.0 HG11 A:VAL121 3.0 20.0 1.0 H151 A:G2Y302 3.2 39.2 1.0 O16 A:G2Y302 3.3 25.8 1.0 HG22 A:VAL131 3.3 24.3 1.0 HD13 A:LEU141 3.4 21.3 1.0 HD23 A:LEU91 3.4 28.3 1.0 C15 A:G2Y302 3.4 32.7 1.0 O12 A:G2Y302 3.4 41.6 1.0 CG2 A:VAL131 3.5 20.2 1.0 HD21 A:LEU141 3.5 32.8 1.0 HG12 A:VAL121 3.6 20.0 1.0 CD1 A:LEU141 3.6 17.7 1.0 HG23 A:VAL131 3.6 24.3 1.0 CG1 A:VAL121 3.7 16.6 1.0 HD22 A:LEU141 3.8 32.8 1.0 HG11 A:VAL135 3.9 23.4 1.0 HG12 A:VAL135 4.0 23.4 1.0 CD2 A:LEU141 4.0 27.3 1.0 HG13 A:VAL121 4.1 20.0 1.0 O19 A:G2Y302 4.1 37.6 1.0 HG13 A:VAL135 4.2 23.4 1.0 HD21 A:LEU198 4.2 28.5 1.0 CG1 A:VAL135 4.2 19.5 1.0 CD2 A:LEU91 4.2 23.5 1.0 HD12 A:LEU141 4.3 21.3 1.0 HD22 A:LEU91 4.4 28.3 1.0 CG A:LEU141 4.4 20.6 1.0 HD21 A:LEU91 4.5 28.3 1.0 HE21 A:GLN92 4.5 20.5 1.0 C14 A:G2Y302 4.6 39.8 1.0 C17 A:G2Y302 4.6 42.0 1.0 H191 A:G2Y302 4.7 45.1 1.0 C04 A:G2Y302 4.7 26.4 1.0 HD22 A:LEU198 4.9 28.5 1.0 CB A:VAL131 4.9 20.6 1.0 HB A:VAL121 4.9 18.4 1.0 HD23 A:LEU141 4.9 32.8 1.0 CB A:VAL121 4.9 15.3 1.0 HG A:LEU141 4.9 24.8 1.0 HG11 A:VAL131 4.9 30.4 1.0 H041 A:G2Y302 4.9 31.7 1.0 HB3 A:TRP123 4.9 18.3 1.0 CD2 A:LEU198 5.0 23.7 1.0

C.L.Lomelino, A.B.Murray, C.T.Supuran, R.Mckenna. Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. Acs Med Chem Lett V. 9 657 2018.
ISSN: ISSN 1948-5875
PubMed: 30034596
DOI: 10.1021/ACSMEDCHEMLETT.8B00100