Chlorine in PDB 8sg5: Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole

All present enzymatic activity of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole:
1.14.14.1;

The structure of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole, PDB code: 8sg5 was solved by M.H.Hsu, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.10 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	104.131, 200.679, 110.819, 90, 92.01, 90
R / Rfree (%)	20.3 / 24.1

The structure of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole (pdb code 8sg5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole, PDB code: 8sg5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:61.3 occ:1.00 CLAY A:CL6602 0.0 61.3 1.0 CAX A:CL6602 1.7 54.0 1.0 CAV A:CL6602 2.7 52.6 1.0 CAW A:CL6602 2.7 55.0 1.0 NAO A:CL6602 3.0 56.3 1.0 CAR A:CL6602 3.1 56.2 1.0 CAK A:CL6602 3.2 57.2 1.0 CAL A:CL6602 3.2 56.4 1.0 CAM A:CL6602 3.2 58.1 1.0 CB A:ALA305 3.5 59.9 1.0 CAP A:CL6602 3.5 55.6 1.0 C2D A:HEM601 3.7 61.4 1.0 C1D A:HEM601 3.8 63.5 1.0 NAN A:CL6602 3.8 58.7 1.0 C3D A:HEM601 3.8 61.7 1.0 ND A:HEM601 3.9 64.6 1.0 CAQ A:CL6602 3.9 57.5 1.0 C4D A:HEM601 4.0 62.8 1.0 CAT A:CL6602 4.0 54.7 1.0 CAU A:CL6602 4.0 55.8 1.0 CAI A:CL6602 4.1 58.4 1.0 CAJ A:CL6602 4.2 55.1 1.0 CHD A:HEM601 4.3 64.0 1.0 CMD A:HEM601 4.3 61.0 1.0 CA A:ALA305 4.3 59.3 1.0 CB A:SER119 4.4 62.8 1.0 CAS A:CL6602 4.5 56.2 1.0 CAD A:HEM601 4.6 60.9 1.0 CAQ A:CL6603 4.6 57.3 1.0 CAC A:CL6602 4.6 55.9 1.0 CHA A:HEM601 4.7 60.9 1.0 OG A:SER119 4.9 62.0 1.0 CAG A:CL6602 4.9 57.0 1.0 FE A:HEM601 4.9 69.6 1.0 CAH A:CL6602 4.9 54.3 1.0 CG1 A:ILE301 5.0 59.2 1.0

Chlorine binding site 2 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:72.3 occ:1.00 CLAY A:CL6603 0.0 72.3 1.0 CAX A:CL6603 1.7 65.2 1.0 CAV A:CL6603 2.7 61.9 1.0 CAW A:CL6603 2.7 62.8 1.0 CAC A:CL6603 3.0 62.1 1.0 CAR A:CL6603 3.1 63.6 1.0 CAM A:CL6603 3.2 64.7 1.0 NAO A:CL6603 3.3 63.8 1.0 CAE A:CL6603 3.4 59.3 1.0 CE2 A:PHE241 3.4 60.4 1.0 CZ A:PHE241 3.6 61.3 1.0 CG1 A:VAL111 3.6 60.8 1.0 CAA A:CL6603 3.6 62.7 1.0 CD2 A:LEU120 3.9 67.2 1.0 CD1 A:LEU120 3.9 67.1 1.0 CAT A:CL6603 4.0 62.8 1.0 CAU A:CL6603 4.0 63.5 1.0 CAF A:CL6603 4.1 59.5 1.0 CD1 A:LEU240 4.2 59.9 1.0 NAN A:CL6603 4.2 62.5 1.0 CAB A:CL6603 4.3 61.3 1.0 CB A:LEU240 4.3 58.6 1.0 CD2 A:PHE241 4.3 58.4 1.0 CG A:LEU120 4.4 67.5 1.0 CAP A:CL6603 4.4 58.4 1.0 CAS A:CL6603 4.5 63.4 1.0 CAD A:CL6603 4.5 60.5 1.0 CE1 A:PHE241 4.6 60.3 1.0 CAL A:CL6603 4.6 62.0 1.0 CAQ A:CL6603 4.8 57.3 1.0 CB A:VAL111 4.9 65.4 1.0 CG A:LEU240 4.9 59.3 1.0

Chlorine binding site 3 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:84.4 occ:1.00 CLAY A:CL6604 0.0 84.4 1.0 CAX A:CL6604 1.7 67.4 1.0 CAV A:CL6604 2.7 66.6 1.0 CAW A:CL6604 2.7 65.6 1.0 NAO A:CL6604 2.9 68.3 1.0 CAR A:CL6604 3.1 66.0 1.0 CAP A:CL6604 3.2 63.7 1.0 CAA A:CL6604 3.2 66.2 1.0 CAM A:CL6604 3.4 67.7 1.0 CAC A:CL6604 3.4 64.7 1.0 CAQ A:CL6604 3.7 62.3 1.0 NAN A:CL6604 3.9 67.6 1.0 CD1 A:LEU221 3.9 66.3 1.0 C17 A:CE9605 3.9 68.6 1.0 C18 A:CE9605 3.9 70.2 1.0 CAT A:CL6604 4.0 68.4 1.0 CD2 A:TYR53 4.0 67.1 1.0 CAU A:CL6604 4.0 67.0 1.0 CAB A:CL6604 4.3 66.0 1.0 CAS A:CL6604 4.5 69.1 1.0 O16 A:CE9605 4.6 69.2 1.0 CAE A:CL6604 4.6 64.8 1.0 CAL A:CL6604 4.6 65.4 1.0 CG A:LEU221 4.7 60.4 1.0 C15 A:CE9605 4.7 67.5 1.0 CE2 A:TYR53 4.7 66.6 1.0 CB A:TYR53 4.8 65.5 1.0 CG A:TYR53 4.8 66.0 1.0

Chlorine binding site 4 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:64.9 occ:1.00 CLAY B:CL6602 0.0 64.9 1.0 CAX B:CL6602 1.7 60.4 1.0 CAV B:CL6602 2.7 60.5 1.0 CAW B:CL6602 2.7 59.9 1.0 NAO B:CL6602 3.0 61.7 1.0 CAR B:CL6602 3.1 61.4 1.0 CAK B:CL6602 3.1 61.4 1.0 CAL B:CL6602 3.2 62.4 1.0 CAM B:CL6602 3.3 61.8 1.0 CB B:ALA305 3.4 63.8 1.0 CAP B:CL6602 3.6 61.9 1.0 C2D B:HEM601 3.8 68.2 1.0 C3D B:HEM601 3.9 68.6 1.0 NAN B:CL6602 3.9 62.0 1.0 C1D B:HEM601 3.9 67.7 1.0 CAT B:CL6602 4.0 61.7 1.0 CAU B:CL6602 4.0 62.8 1.0 C4D B:HEM601 4.1 67.0 1.0 CAI B:CL6602 4.1 63.7 1.0 CAQ B:CL6602 4.1 62.7 1.0 ND B:HEM601 4.1 66.8 1.0 CAJ B:CL6602 4.1 61.3 1.0 CA B:ALA305 4.3 66.2 1.0 CB B:SER119 4.3 66.1 1.0 CAQ B:CL6603 4.4 62.3 1.0 CMD B:HEM601 4.4 67.0 1.0 CAS B:CL6602 4.5 60.7 1.0 CHD B:HEM601 4.5 67.6 1.0 CAD B:HEM601 4.6 67.1 1.0 OG B:SER119 4.6 65.6 1.0 CAC B:CL6602 4.7 60.2 1.0 CHA B:HEM601 4.7 65.0 1.0 CG1 B:ILE301 4.8 64.9 1.0 CAG B:CL6602 4.8 65.7 1.0 CAH B:CL6602 4.9 62.2 1.0 O B:ILE301 5.0 68.6 1.0 N B:ALA305 5.0 66.4 1.0

Chlorine binding site 5 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:80.2 occ:1.00 CLAY B:CL6603 0.0 80.2 1.0 CAX B:CL6603 1.7 66.9 1.0 CAV B:CL6603 2.7 65.5 1.0 CAW B:CL6603 2.7 65.2 1.0 CAC B:CL6603 3.0 63.5 1.0 CAR B:CL6603 3.1 64.2 1.0 CAM B:CL6603 3.2 67.4 1.0 NAO B:CL6603 3.3 64.0 1.0 CAE B:CL6603 3.4 59.4 1.0 CE2 B:PHE241 3.5 64.8 1.0 CAA B:CL6603 3.5 64.8 1.0 CZ B:PHE241 3.6 62.0 1.0 CG1 B:VAL111 3.7 65.8 1.0 CD2 B:LEU120 3.9 70.1 1.0 CAT B:CL6603 4.0 69.2 1.0 CAU B:CL6603 4.0 67.0 1.0 CD1 B:LEU240 4.1 62.5 1.0 CAF B:CL6603 4.2 59.9 1.0 NAN B:CL6603 4.2 65.3 1.0 CAB B:CL6603 4.2 64.0 1.0 CAP B:CL6603 4.3 61.4 1.0 CG B:LEU120 4.4 68.4 1.0 CD2 B:PHE241 4.4 64.2 1.0 CB B:LEU240 4.4 62.7 1.0 CAS B:CL6603 4.5 67.3 1.0 CE1 B:PHE241 4.5 61.9 1.0 CAD B:CL6603 4.5 59.1 1.0 CD1 B:LEU120 4.6 70.7 1.0 CAL B:CL6603 4.6 65.5 1.0 CAQ B:CL6603 4.8 62.3 1.0 CB B:VAL111 4.9 71.8 1.0 CG B:LEU240 4.9 58.7 1.0

Chlorine binding site 6 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:93.3 occ:1.00 CLAY B:CL6604 0.0 93.3 1.0 CAX B:CL6604 1.7 67.5 1.0 CAV B:CL6604 2.7 66.1 1.0 CAW B:CL6604 2.7 64.0 1.0 NAO B:CL6604 2.9 67.0 1.0 CAR B:CL6604 3.1 63.7 1.0 CAA B:CL6604 3.2 65.5 1.0 CAP B:CL6604 3.2 66.3 1.0 CAC B:CL6604 3.4 63.2 1.0 CAM B:CL6604 3.4 66.3 1.0 C17 B:CE9605 3.4 65.5 1.0 C18 B:CE9605 3.5 65.9 1.0 CD2 B:LEU221 3.5 75.2 1.0 CAQ B:CL6604 3.8 65.5 1.0 NAN B:CL6604 3.9 64.6 1.0 CAT B:CL6604 4.0 68.9 1.0 CD2 B:TYR53 4.0 64.6 1.0 CAU B:CL6604 4.0 65.2 1.0 CAB B:CL6604 4.3 65.4 1.0 CG B:LEU221 4.3 77.7 1.0 CAS B:CL6604 4.5 68.2 1.0 O16 B:CE9605 4.5 66.2 1.0 CAE B:CL6604 4.5 62.9 1.0 CB B:TYR53 4.6 62.9 1.0 CAL B:CL6604 4.6 65.6 1.0 C15 B:CE9605 4.7 65.0 1.0 CD1 B:LEU221 4.8 81.5 1.0 CG B:TYR53 4.8 62.8 1.0 CE2 B:TYR53 4.8 63.1 1.0 CG1 B:VAL50 4.9 66.1 1.0 O19 B:CE9605 4.9 67.5 1.0

Chlorine binding site 7 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:65.4 occ:1.00 CLAY C:CL6602 0.0 65.4 1.0 CAX C:CL6602 1.7 61.7 1.0 CAV C:CL6602 2.7 58.6 1.0 CAW C:CL6602 2.7 63.4 1.0 NAO C:CL6602 3.0 64.9 1.0 CAR C:CL6602 3.1 66.8 1.0 CAK C:CL6602 3.2 64.9 1.0 CAL C:CL6602 3.2 65.7 1.0 CAM C:CL6602 3.3 64.1 1.0 CB C:ALA305 3.5 65.4 1.0 CAP C:CL6602 3.5 61.8 1.0 C2D C:HEM601 3.7 67.8 1.0 C1D C:HEM601 3.8 68.3 1.0 C3D C:HEM601 3.9 66.0 1.0 NAN C:CL6602 3.9 64.1 1.0 ND C:HEM601 4.0 68.1 1.0 CAT C:CL6602 4.0 59.0 1.0 CAQ C:CL6602 4.0 61.8 1.0 C4D C:HEM601 4.0 66.8 1.0 CAU C:CL6602 4.0 63.9 1.0 CAI C:CL6602 4.1 68.5 1.0 CAJ C:CL6602 4.2 65.0 1.0 CA C:ALA305 4.2 65.5 1.0 CMD C:HEM601 4.3 65.1 1.0 CHD C:HEM601 4.3 67.5 1.0 CB C:SER119 4.5 64.0 1.0 CAS C:CL6602 4.5 64.0 1.0 CAD C:HEM601 4.6 64.5 1.0 CAQ C:CL6603 4.6 63.3 1.0 CAC C:CL6602 4.6 63.7 1.0 CHA C:HEM601 4.7 67.0 1.0 OG C:SER119 4.9 67.8 1.0 CAG C:CL6602 4.9 68.5 1.0 FE C:HEM601 5.0 66.0 1.0 CAH C:CL6602 5.0 65.9 1.0

Chlorine binding site 8 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:80.6 occ:1.00 CLAY C:CL6603 0.0 80.6 1.0 CAX C:CL6603 1.7 70.0 1.0 CAV C:CL6603 2.7 65.8 1.0 CAW C:CL6603 2.7 67.7 1.0 CAC C:CL6603 3.0 64.7 1.0 CAR C:CL6603 3.1 66.0 1.0 CAM C:CL6603 3.2 67.7 1.0 NAO C:CL6603 3.3 67.2 1.0 CAE C:CL6603 3.4 63.0 1.0 CAA C:CL6603 3.5 64.2 1.0 CG1 C:VAL111 3.6 61.2 1.0 CE2 C:PHE241 3.6 62.9 1.0 CZ C:PHE241 3.7 65.3 1.0 CD1 C:LEU240 4.0 59.7 1.0 CAT C:CL6603 4.0 68.0 1.0 CD1 C:LEU120 4.0 66.2 1.0 CAU C:CL6603 4.0 68.6 1.0 CAF C:CL6603 4.1 63.9 1.0 CD2 C:LEU120 4.1 74.1 1.0 CAB C:CL6603 4.2 66.6 1.0 CB C:LEU240 4.2 64.1 1.0 NAN C:CL6603 4.2 68.0 1.0 CAP C:CL6603 4.4 62.5 1.0 CD2 C:PHE241 4.4 64.5 1.0 CAD C:CL6603 4.5 65.8 1.0 CAS C:CL6603 4.5 69.4 1.0 CG C:LEU120 4.5 71.8 1.0 CE1 C:PHE241 4.5 63.6 1.0 CAL C:CL6603 4.6 65.5 1.0 CG C:LEU240 4.7 60.8 1.0 CAQ C:CL6603 4.8 63.3 1.0 CB C:VAL111 4.9 65.2 1.0

Chlorine binding site 9 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl604 b:93.3 occ:1.00 CLAY C:CL6604 0.0 93.3 1.0 CAX C:CL6604 1.7 76.6 1.0 CAV C:CL6604 2.7 74.2 1.0 CAW C:CL6604 2.7 72.0 1.0 NAO C:CL6604 3.0 73.7 1.0 CAR C:CL6604 3.1 72.3 1.0 CAA C:CL6604 3.2 71.9 1.0 CAP C:CL6604 3.2 71.8 1.0 CAC C:CL6604 3.4 70.8 1.0 CAM C:CL6604 3.5 73.4 1.0 CAQ C:CL6604 3.9 68.8 1.0 CAT C:CL6604 4.0 71.6 1.0 CD2 C:TYR53 4.0 71.6 1.0 CAU C:CL6604 4.0 68.2 1.0 NAN C:CL6604 4.0 69.3 1.0 C20 C:CE9605 4.1 76.0 1.0 CAB C:CL6604 4.2 73.7 1.0 C18 C:CE9605 4.3 74.2 1.0 CD1 C:LEU221 4.4 62.5 1.0 CAS C:CL6604 4.5 71.0 1.0 CAE C:CL6604 4.5 71.6 1.0 O19 C:CE9605 4.6 76.1 1.0 CAL C:CL6604 4.6 67.2 1.0 CB C:TYR53 4.7 79.6 1.0 CG1 C:VAL50 4.7 71.0 1.0 CE2 C:TYR53 4.8 71.7 1.0 CG C:TYR53 4.8 79.1 1.0 C21 C:CE9605 5.0 78.0 1.0

Chlorine binding site 10 out of 24 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl602 b:65.4 occ:1.00 CLAY D:CL6602 0.0 65.4 1.0 CAX D:CL6602 1.7 62.7 1.0 CAV D:CL6602 2.7 65.5 1.0 CAW D:CL6602 2.7 64.5 1.0 NAO D:CL6602 3.0 62.8 1.0 CAR D:CL6602 3.1 64.9 1.0 CAK D:CL6602 3.2 65.9 1.0 CAL D:CL6602 3.2 63.3 1.0 CAM D:CL6602 3.3 61.7 1.0 CB D:ALA305 3.5 69.9 1.0 CAP D:CL6602 3.6 63.9 1.0 C2D D:HEM601 3.8 62.7 1.0 C1D D:HEM601 3.9 63.5 1.0 NAN D:CL6602 3.9 62.8 1.0 C3D D:HEM601 3.9 63.0 1.0 CAT D:CL6602 4.0 66.2 1.0 CAU D:CL6602 4.0 66.6 1.0 ND D:HEM601 4.0 67.1 1.0 C4D D:HEM601 4.1 63.0 1.0 CAQ D:CL6602 4.1 63.5 1.0 CAI D:CL6602 4.1 68.2 1.0 CAJ D:CL6602 4.2 62.3 1.0 CB D:SER119 4.3 64.3 1.0 CA D:ALA305 4.3 70.0 1.0 CMD D:HEM601 4.4 66.5 1.0 CHD D:HEM601 4.4 62.7 1.0 CAS D:CL6602 4.5 67.9 1.0 CAD D:HEM601 4.6 60.1 1.0 CAQ D:CL6603 4.6 66.5 1.0 CAC D:CL6602 4.7 63.7 1.0 OG D:SER119 4.8 66.0 1.0 CHA D:HEM601 4.8 63.1 1.0 CG1 D:ILE301 4.9 65.7 1.0 O D:ILE301 4.9 70.7 1.0 CAG D:CL6602 4.9 60.6 1.0 CAH D:CL6602 5.0 61.0 1.0

M.H.Hsu, E.F.Johnson. Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochrome P450 (Cyp) 3A5 and 3A4. Drug Metab.Dispos. 2023.
ISSN: ESSN 1521-009X
PubMed: 37770228
DOI: 10.1124/DMD.123.001464