Chlorine in PDB 6h1t: Structure of the BM3 Heme Domain in Complex with Clotrimazole

All present enzymatic activity of Structure of the BM3 Heme Domain in Complex with Clotrimazole:
1.14.14.1; 1.6.2.4;

The structure of Structure of the BM3 Heme Domain in Complex with Clotrimazole, PDB code: 6h1t was solved by L.N.Jeffreys, A.W.M.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.32 / 2.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	79.408, 70.747, 209.644, 90.00, 95.31, 90.00
R / Rfree (%)	16.7 / 20.7

The structure of Structure of the BM3 Heme Domain in Complex with Clotrimazole also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Structure of the BM3 Heme Domain in Complex with Clotrimazole (pdb code 6h1t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the BM3 Heme Domain in Complex with Clotrimazole, PDB code: 6h1t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the BM3 Heme Domain in Complex with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the BM3 Heme Domain in Complex with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:32.4 occ:1.00 CLAY A:CL6502 0.0 32.4 1.0 CAX A:CL6502 1.8 25.0 1.0 CAV A:CL6502 2.7 23.9 1.0 CAW A:CL6502 2.8 23.1 1.0 CAJ A:CL6502 3.1 25.3 1.0 CAC A:CL6502 3.1 23.0 1.0 CAR A:CL6502 3.2 22.8 1.0 CAL A:CL6502 3.3 23.7 1.0 CAE A:CL6502 3.5 23.5 1.0 CAA A:CL6502 3.6 22.4 1.0 CM A:MPD503 3.8 43.6 1.0 CD1 A:LEU437 3.9 31.6 1.0 CAT A:CL6502 4.0 25.5 1.0 CAH A:CL6502 4.0 27.6 1.0 CAU A:CL6502 4.0 23.3 1.0 CAF A:CL6502 4.2 24.4 1.0 CAB A:CL6502 4.3 22.5 1.0 CD2 A:LEU75 4.3 32.6 1.0 CAK A:CL6502 4.5 24.2 1.0 CAS A:CL6502 4.5 23.6 1.0 CAD A:CL6502 4.5 22.0 1.0 C5 A:MPD504 4.6 60.6 1.0 CG2 A:VAL78 4.6 24.7 1.0 NAO A:CL6502 4.7 21.7 1.0 CG1 A:VAL87 4.9 30.3 1.0 CAG A:CL6502 5.0 24.1 1.0

Chlorine binding site 2 out of 4 in the Structure of the BM3 Heme Domain in Complex with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the BM3 Heme Domain in Complex with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:35.1 occ:1.00 CLAY B:CL6502 0.0 35.1 1.0 CAX B:CL6502 1.8 29.0 1.0 CAV B:CL6502 2.7 29.4 1.0 CAW B:CL6502 2.8 26.0 1.0 CAJ B:CL6502 3.1 28.0 1.0 CAC B:CL6502 3.2 29.3 1.0 CAR B:CL6502 3.3 25.0 1.0 CAL B:CL6502 3.4 26.2 1.0 CAA B:CL6502 3.5 29.8 1.0 CAE B:CL6502 3.6 25.4 1.0 CD1 B:LEU437 3.8 39.4 1.0 CAT B:CL6502 4.0 27.5 1.0 CAU B:CL6502 4.1 26.2 1.0 CAH B:CL6502 4.1 27.8 1.0 C5 B:MPD511 4.2 31.6 1.0 CAB B:CL6502 4.2 33.6 1.0 CD2 B:LEU75 4.3 36.0 1.0 CAF B:CL6502 4.3 31.6 1.0 CAK B:CL6502 4.5 28.3 1.0 CAS B:CL6502 4.6 29.0 1.0 CAD B:CL6502 4.6 30.3 1.0 CG2 B:VAL78 4.7 31.6 1.0 NAO B:CL6502 4.8 25.6 1.0 CB B:LEU437 4.9 34.2 1.0 CG1 B:VAL87 5.0 28.7 1.0 CG B:LEU437 5.0 36.0 1.0 C1 B:MPD503 5.0 54.6 1.0

Chlorine binding site 3 out of 4 in the Structure of the BM3 Heme Domain in Complex with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the BM3 Heme Domain in Complex with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:36.4 occ:1.00 CLAY C:CL6502 0.0 36.4 1.0 CAX C:CL6502 1.8 30.5 1.0 CAV C:CL6502 2.7 27.2 1.0 CAW C:CL6502 2.8 27.6 1.0 CAC C:CL6502 3.1 27.1 1.0 CAJ C:CL6502 3.1 32.9 1.0 CAR C:CL6502 3.2 27.4 1.0 CAL C:CL6502 3.3 29.4 1.0 CAA C:CL6502 3.3 28.1 1.0 CAE C:CL6502 3.6 25.9 1.0 CD1 C:LEU437 3.8 37.1 1.0 C1 C:MPD503 3.9 53.2 1.0 CAT C:CL6502 4.0 31.5 1.0 CAU C:CL6502 4.1 27.8 1.0 CAB C:CL6502 4.1 26.1 1.0 CAH C:CL6502 4.1 35.6 1.0 CAF C:CL6502 4.3 27.7 1.0 CD2 C:LEU75 4.3 32.2 1.0 CAS C:CL6502 4.5 28.8 1.0 CAD C:CL6502 4.5 24.6 1.0 CAK C:CL6502 4.5 28.2 1.0 NAO C:CL6502 4.7 27.1 1.0 CG2 C:VAL78 4.9 33.7 1.0 CB C:LEU437 4.9 31.3 1.0 CG1 C:VAL87 5.0 31.3 1.0 CG C:LEU437 5.0 35.0 1.0

Chlorine binding site 4 out of 4 in the Structure of the BM3 Heme Domain in Complex with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the BM3 Heme Domain in Complex with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:36.7 occ:1.00 CLAY D:CL6502 0.0 36.7 1.0 CAX D:CL6502 1.8 30.5 1.0 CAV D:CL6502 2.7 31.8 1.0 CAW D:CL6502 2.8 27.2 1.0 CAC D:CL6502 3.1 27.5 1.0 CAJ D:CL6502 3.1 28.2 1.0 CAR D:CL6502 3.2 28.2 1.0 CAL D:CL6502 3.4 28.8 1.0 CAA D:CL6502 3.4 27.1 1.0 CAE D:CL6502 3.5 28.4 1.0 CD1 D:LEU437 3.8 39.5 1.0 CAT D:CL6502 4.0 30.6 1.0 CAU D:CL6502 4.0 28.7 1.0 CAB D:CL6502 4.1 27.5 1.0 CAH D:CL6502 4.2 31.2 1.0 O2 D:MPD503 4.2 56.0 1.0 CAF D:CL6502 4.2 29.8 1.0 CD2 D:LEU75 4.2 39.7 1.0 CAS D:CL6502 4.4 29.1 1.0 CAD D:CL6502 4.5 31.6 1.0 CAK D:CL6502 4.5 29.1 1.0 CG2 D:VAL78 4.7 32.3 1.0 NAO D:CL6502 4.7 23.7 1.0 CB D:LEU437 4.9 32.9 1.0 CG1 D:VAL87 4.9 33.9 1.0 CG D:LEU437 5.0 34.3 1.0

L.N.Jeffreys, H.Poddar, M.Golovanova, C.W.Levy, H.M.Girvan, K.J.Mclean, M.W.Voice, D.Leys, A.W.Munro. Novel Insights Into P450 BM3 Interactions with Fda-Approved Antifungal Azole Drugs. Sci Rep V. 9 1577 2019.
ISSN: ESSN 2045-2322
PubMed: 30733479
DOI: 10.1038/S41598-018-37330-Y