Chlorine in PDB 6uw2: Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51

The structure of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6uw2 was solved by V.Sharma, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	127.13 / 2.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	117.980, 177.220, 181.520, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 29.1

The structure of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 also contains other interesting chemical elements:

Iron

(Fe)

6 atoms

The binding sites of Chlorine atom in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 (pdb code 6uw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6uw2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:84.6 occ:1.00 CLAY A:CL6502 0.0 84.6 1.0 CAX A:CL6502 1.8 73.6 1.0 CAV A:CL6502 2.7 72.4 1.0 CAW A:CL6502 2.9 72.3 1.0 CAL A:CL6502 3.2 66.2 1.0 CAR A:CL6502 3.3 66.5 1.0 CAA A:CL6502 3.3 62.1 1.0 CAK A:CL6502 3.3 65.0 1.0 CAC A:CL6502 3.5 59.7 1.0 CE2 A:TYR127 3.8 70.9 1.0 CAJ A:CL6502 3.8 67.4 1.0 CZ A:PHE116 3.9 84.0 1.0 CAT A:CL6502 4.0 69.8 1.0 CAI A:CL6502 4.1 65.6 1.0 CAU A:CL6502 4.1 73.1 1.0 CD2 A:TYR127 4.3 65.0 1.0 CE1 A:PHE116 4.3 78.9 1.0 CAB A:CL6502 4.3 62.5 1.0 CB A:SER117 4.3 68.9 1.0 CZ A:PHE121 4.4 53.2 1.0 CAH A:CL6502 4.5 69.3 1.0 CAS A:CL6502 4.6 70.9 1.0 CAE A:CL6502 4.6 58.8 1.0 CAG A:CL6502 4.6 68.3 1.0 CE2 A:PHE121 4.6 56.1 1.0 NAO A:CL6502 4.8 74.3 1.0 CE2 A:PHE116 4.9 79.8 1.0 CG A:TYR114 4.9 54.0 1.0 CZ A:TYR127 4.9 71.3 1.0

Chlorine binding site 2 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:75.3 occ:1.00 CLAY B:CL6502 0.0 75.3 1.0 CAX B:CL6502 1.8 65.2 1.0 CAV B:CL6502 2.7 64.5 1.0 CAW B:CL6502 2.9 62.2 1.0 CAL B:CL6502 3.0 55.3 1.0 CAK B:CL6502 3.1 57.0 1.0 CAR B:CL6502 3.3 56.4 1.0 CAC B:CL6502 3.5 54.6 1.0 CAJ B:CL6502 3.6 56.9 1.0 CAA B:CL6502 3.6 54.0 1.0 CAI B:CL6502 3.7 59.4 1.0 CZ B:PHE116 3.8 55.2 1.0 CAT B:CL6502 4.0 62.2 1.0 CAH B:CL6502 4.1 61.0 1.0 CAU B:CL6502 4.1 62.2 1.0 CAG B:CL6502 4.2 59.3 1.0 CZ B:PHE121 4.2 65.7 1.0 CE2 B:TYR127 4.3 53.2 1.0 CE2 B:PHE116 4.3 54.9 1.0 CB B:SER117 4.5 59.2 1.0 CAE B:CL6502 4.5 54.9 1.0 CE2 B:PHE121 4.6 67.2 1.0 CAS B:CL6502 4.6 62.4 1.0 CAB B:CL6502 4.6 54.6 1.0 CE1 B:PHE116 4.6 54.3 1.0 NAO B:CL6502 4.8 51.8 1.0 CD2 B:TYR127 4.8 53.9 1.0

Chlorine binding site 3 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:79.9 occ:1.00 CLAY C:CL6502 0.0 79.9 1.0 CAX C:CL6502 1.8 70.0 1.0 CAV C:CL6502 2.7 70.2 1.0 CAW C:CL6502 2.9 66.2 1.0 CAK C:CL6502 3.2 87.3 1.0 CAA C:CL6502 3.2 70.0 1.0 CAL C:CL6502 3.2 79.9 1.0 CAR C:CL6502 3.3 68.7 1.0 CAC C:CL6502 3.3 68.3 1.0 CE2 C:TYR127 3.8 65.9 1.0 CAI C:CL6502 4.0 87.8 1.0 CAT C:CL6502 4.0 67.5 1.0 CAJ C:CL6502 4.0 86.1 1.0 CZ C:PHE116 4.1 74.4 1.0 CAB C:CL6502 4.2 67.6 1.0 CAU C:CL6502 4.2 66.2 1.0 CB C:SER117 4.3 66.8 1.0 CZ C:PHE121 4.3 70.1 1.0 CAE C:CL6502 4.4 67.6 1.0 CD2 C:TYR127 4.5 64.9 1.0 CAS C:CL6502 4.6 66.8 1.0 OG C:SER117 4.6 71.0 1.0 CE2 C:PHE121 4.6 73.9 1.0 CE2 C:PHE116 4.7 71.6 1.0 CD2 C:TYR114 4.7 76.3 1.0 OH C:TYR127 4.7 69.5 1.0 CAH C:CL6502 4.7 90.0 1.0 CZ C:TYR127 4.7 66.2 1.0 CAG C:CL6502 4.7 88.0 1.0 NAO C:CL6502 4.8 65.0 1.0 CG C:TYR114 4.9 72.6 1.0 CE1 C:PHE116 4.9 70.9 1.0 CAD C:CL6502 5.0 66.7 1.0

Chlorine binding site 4 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:70.7 occ:1.00 CLAY D:CL6502 0.0 70.7 1.0 CAX D:CL6502 1.8 72.5 1.0 CAV D:CL6502 2.7 73.1 1.0 CAW D:CL6502 2.9 74.2 1.0 CAL D:CL6502 3.0 74.0 1.0 CAK D:CL6502 3.2 75.2 1.0 CAR D:CL6502 3.2 74.5 1.0 CAA D:CL6502 3.3 68.1 1.0 CAC D:CL6502 3.4 70.9 1.0 CAJ D:CL6502 3.6 74.1 1.0 CZ D:PHE116 3.8 63.6 1.0 CAI D:CL6502 3.9 76.2 1.0 CAT D:CL6502 4.0 71.8 1.0 CE2 D:TYR127 4.1 60.5 1.0 CAU D:CL6502 4.1 73.8 1.0 CE1 D:PHE116 4.2 64.1 1.0 CAB D:CL6502 4.2 68.7 1.0 CAH D:CL6502 4.3 76.0 1.0 CAG D:CL6502 4.4 76.6 1.0 CAE D:CL6502 4.4 71.2 1.0 CB D:SER117 4.5 70.3 1.0 CAS D:CL6502 4.6 73.2 1.0 CD2 D:TYR127 4.6 58.3 1.0 OG D:SER117 4.7 69.7 1.0 CZ D:PHE121 4.7 68.9 1.0 NAO D:CL6502 4.7 74.7 1.0 CE2 D:PHE116 4.7 63.4 1.0 CE2 D:PHE121 4.8 72.7 1.0 CG D:TYR114 4.8 61.9 1.0 CB D:TYR114 4.9 64.2 1.0

Chlorine binding site 5 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl502 b:79.8 occ:1.00 CLAY E:CL6502 0.0 79.8 1.0 CAX E:CL6502 1.8 72.1 1.0 CAV E:CL6502 2.7 74.0 1.0 CAW E:CL6502 2.8 72.8 1.0 CAL E:CL6502 3.1 75.1 1.0 CAR E:CL6502 3.2 74.4 1.0 CAK E:CL6502 3.2 74.1 1.0 CAA E:CL6502 3.3 74.2 1.0 CAC E:CL6502 3.3 73.0 1.0 CE2 E:TYR127 3.8 72.9 1.0 CAJ E:CL6502 3.9 75.3 1.0 CAT E:CL6502 4.0 71.8 1.0 CAI E:CL6502 4.1 79.7 1.0 CAU E:CL6502 4.1 71.7 1.0 CZ E:PHE116 4.1 67.9 1.0 CAB E:CL6502 4.2 74.0 1.0 CAE E:CL6502 4.3 73.4 1.0 CD2 E:TYR127 4.4 70.3 1.0 CB E:SER117 4.5 63.0 1.0 CAS E:CL6502 4.6 68.7 1.0 CAH E:CL6502 4.6 80.9 1.0 CZ E:PHE121 4.6 63.4 1.0 NAO E:CL6502 4.7 75.4 1.0 CAG E:CL6502 4.7 83.4 1.0 CE1 E:PHE116 4.7 65.7 1.0 CD2 E:TYR114 4.8 66.1 1.0 CG E:TYR114 4.8 63.8 1.0 CE2 E:PHE121 4.8 63.3 1.0 CB E:TYR114 4.9 67.1 1.0 CZ E:TYR127 4.9 77.4 1.0 CE2 E:PHE116 4.9 65.4 1.0 OG E:SER117 5.0 62.8 1.0

Chlorine binding site 6 out of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl502 b:94.2 occ:1.00 CLAY F:CL6502 0.0 94.2 1.0 CAX F:CL6502 1.8 85.7 1.0 CAV F:CL6502 2.7 88.4 1.0 CAW F:CL6502 2.9 79.2 1.0 CAL F:CL6502 3.1 70.2 1.0 CAK F:CL6502 3.1 71.7 1.0 CAR F:CL6502 3.4 72.8 1.0 CAC F:CL6502 3.6 72.7 1.0 CAA F:CL6502 3.6 76.0 1.0 CZ F:PHE116 3.7 89.1 1.0 CAJ F:CL6502 3.7 65.9 1.0 CAI F:CL6502 3.8 74.8 1.0 CAT F:CL6502 4.0 90.3 1.0 CE2 F:TYR127 4.1 82.9 1.0 CAU F:CL6502 4.2 82.7 1.0 CE1 F:PHE116 4.2 88.0 1.0 CAH F:CL6502 4.3 68.5 1.0 CAG F:CL6502 4.3 72.5 1.0 CAB F:CL6502 4.5 75.2 1.0 CAE F:CL6502 4.6 73.8 1.0 CD2 F:TYR127 4.6 84.7 1.0 CE2 F:PHE116 4.6 85.7 1.0 CAS F:CL6502 4.6 87.9 1.0 CZ F:PHE121 4.7 61.4 1.0 CB F:SER117 4.7 76.8 1.0 NAO F:CL6502 4.9 69.4 1.0 CG F:TYR114 4.9 73.2 1.0 CE2 F:PHE121 5.0 61.5 1.0

V.Sharma, B.Shing, L.Hernandez-Alvarez, A.Debnath, L.M.Podust. Domain-Swap Dimerization of Acanthamoeba Castellanii CYP51 and A Unique Mechanism of Inactivation By Isavuconazole. Mol.Pharmacol. V. 98 770 2020.
ISSN: ESSN 1521-0111
PubMed: 33008918
DOI: 10.1124/MOLPHARM.120.000092