Chlorine in PDB 2xfh: Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole.

The structure of Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole., PDB code: 2xfh was solved by C.Savino, L.C.Montemiglio, S.Gianni, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.76 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.920, 53.680, 58.109, 100.27, 90.93, 94.19
R / Rfree (%)	18.094 / 23.112

The structure of Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole. also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole. (pdb code 2xfh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole., PDB code: 2xfh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor 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 Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1413 b:27.3 occ:1.00 CLAY A:CL61413 0.0 27.3 1.0 CAX A:CL61413 1.8 25.6 1.0 CAV A:CL61413 2.7 26.9 1.0 CAW A:CL61413 2.8 23.6 1.0 CAC A:CL61413 3.0 21.0 1.0 CAP A:CL61413 3.0 18.7 1.0 CAR A:CL61413 3.2 21.9 1.0 NAO A:CL61413 3.3 17.8 1.0 CAE A:CL61413 3.4 21.2 1.0 CAA A:CL61413 3.4 22.1 1.0 N A:ALA241 3.5 19.5 1.0 CA A:ALA241 3.6 20.3 1.0 CAF A:CL61414 3.6 25.8 0.3 CB A:ALA241 3.8 20.0 1.0 CAI A:CL61414 3.8 24.6 0.2 O A:ALA237 3.9 19.6 1.0 CAE A:CL61414 4.0 26.3 0.3 C A:LEU240 4.0 20.0 1.0 CAF A:CL61413 4.0 21.0 1.0 CAB A:CL61413 4.0 22.6 1.0 CAT A:CL61413 4.0 25.6 1.0 CAU A:CL61413 4.1 25.3 1.0 CAK A:CL61414 4.1 24.8 0.2 CAQ A:CL61413 4.1 18.7 1.0 CB A:LEU240 4.2 20.1 0.5 CB A:LEU240 4.2 20.3 0.5 CAD A:CL61413 4.3 23.0 1.0 CAM A:CL61413 4.4 14.8 1.0 O A:LEU240 4.5 20.2 1.0 CAS A:CL61413 4.6 27.6 1.0 CAD A:CL61414 4.6 26.6 0.3 CA A:LEU240 4.7 20.1 0.5 CA A:LEU240 4.7 20.2 0.5 CAL A:CL61413 4.7 22.0 1.0 C A:ALA237 4.8 19.9 1.0 NAN A:CL61413 4.8 14.9 1.0 CA A:ALA237 4.8 20.3 1.0

Chlorine binding site 2 out of 3 in the Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor 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 Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1414 b:30.0 occ:0.30 CLAY A:CL61414 0.0 30.0 0.3 CAX A:CL61414 1.8 28.4 0.3 CAU A:CL61414 2.3 25.1 0.2 CAM A:CL61414 2.4 24.7 0.2 NAN A:CL61414 2.6 25.2 0.2 CAV A:CL61414 2.7 27.6 0.3 O A:HOH2387 2.9 29.1 0.5 CAW A:CL61414 2.9 27.4 0.3 NAO A:CL61414 2.9 24.9 0.2 CAL A:CL61414 3.0 26.0 0.3 CAJ A:CL61414 3.0 25.9 0.3 CAS A:CL61414 3.0 24.6 0.2 CAQ A:CL61414 3.1 25.3 0.2 CAP A:CL61414 3.3 24.5 0.2 CAT A:CL61413 3.3 25.6 1.0 NE2 A:GLN173 3.4 39.4 0.6 CAW A:CL61414 3.4 25.1 0.2 CAR A:CL61414 3.4 26.8 0.3 CAK A:CL61414 3.4 26.1 0.3 CAH A:CL61414 3.5 26.2 0.3 CAS A:CL61413 3.6 27.6 1.0 CAR A:CL61414 3.7 24.9 0.2 CAI A:CL61414 3.9 25.9 0.3 CAG A:CL61414 3.9 25.6 0.3 CAT A:CL61414 4.0 28.3 0.3 OE1 A:GLN173 4.1 36.6 0.4 CAU A:CL61414 4.1 28.5 0.3 CAV A:CL61413 4.2 26.9 1.0 CD A:GLN173 4.2 35.9 0.4 CD A:GLN173 4.2 39.0 0.6 CAT A:CL61414 4.4 25.2 0.2 NAO A:CL61414 4.4 26.4 0.3 CAP A:CL61414 4.4 26.7 0.3 CG A:GLN173 4.5 36.7 0.6 NE2 A:GLN173 4.5 36.7 0.4 CAC A:CL61414 4.5 25.9 0.3 CAS A:CL61414 4.6 28.1 0.3 CAC A:CL61414 4.6 24.8 0.2 CAX A:CL61414 4.7 24.9 0.2 CAU A:CL61413 4.7 25.3 1.0 CG A:GLN173 4.7 35.4 0.4 CAL A:CL61414 4.9 24.7 0.2 CAE A:CL61414 4.9 25.1 0.2 CAE A:CL61414 4.9 26.3 0.3 CAK A:CL61414 5.0 24.8 0.2

Chlorine binding site 3 out of 3 in the Structure of Cytochrome P450 Eryk Cocrystallized with Inhibitor 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 Cytochrome P450 Eryk Cocrystallized with Inhibitor Clotrimazole. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1414 b:25.6 occ:0.20 CLAY A:CL61414 0.0 25.6 0.2 CAX A:CL61414 1.8 24.9 0.2 CAU A:CL61414 2.1 28.5 0.3 O A:HOH2119 2.3 34.7 0.8 CAS A:CL61414 2.6 28.1 0.3 CAV A:CL61414 2.7 24.8 0.2 CAW A:CL61414 2.8 25.1 0.2 CAL A:CL61414 3.1 24.7 0.2 CAM A:CL61414 3.1 26.6 0.3 CAR A:CL61414 3.2 24.9 0.2 CAC A:CL61414 3.2 24.8 0.2 CAE A:CL61414 3.3 25.1 0.2 CAW A:CL61414 3.4 27.4 0.3 CAJ A:CL61414 3.4 24.6 0.2 NAO A:CL61414 3.6 26.4 0.3 CAK A:CL61414 3.7 24.8 0.2 NE2 A:HIS88 3.7 28.2 1.0 CAE A:CL61414 3.8 26.3 0.3 CAR A:CL61414 3.8 26.8 0.3 CAC A:CL61414 3.8 25.9 0.3 NAN A:CL61414 3.8 26.4 0.3 CE1 A:HIS88 3.9 27.3 1.0 CAT A:CL61414 4.0 28.3 0.3 CAB A:CL61413 4.0 22.6 1.0 CAT A:CL61414 4.1 25.2 0.2 CAU A:CL61414 4.1 25.1 0.2 CAA A:CL61414 4.1 24.7 0.2 CAF A:CL61414 4.1 25.6 0.2 CAH A:CL61414 4.2 24.6 0.2 CAP A:CL61414 4.4 26.7 0.3 CAI A:CL61414 4.4 24.6 0.2 CAX A:CL61414 4.5 28.4 0.3 CAQ A:CL61414 4.5 26.2 0.3 CAF A:CL61414 4.5 25.8 0.3 CAS A:CL61414 4.6 24.6 0.2 CAG A:CL61414 4.6 24.9 0.2 CAA A:CL61414 4.6 26.8 0.3 CAA A:CL61413 4.7 22.1 1.0 NAO A:CL61414 4.7 24.9 0.2 CAV A:CL61414 4.7 27.6 0.3 O A:HOH2387 4.7 29.1 0.5 CAB A:CL61414 4.9 24.7 0.2 CAD A:CL61414 4.9 24.9 0.2 CE A:MET86 4.9 33.9 1.0 CAD A:CL61413 5.0 23.0 1.0

L.C.Montemiglio, S.Gianni, B.Vallone, C.Savino. Azole Drugs Trap Cytochrome P450 Eryk in Alternative Conformational States. Biochemistry V. 49 9199 2010.
ISSN: ISSN 0006-2960
PubMed: 20845962
DOI: 10.1021/BI101062V