Chlorine in PDB 6udl: Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700

All present enzymatic activity of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700:
1.14.14.1; 4.2.1.152;

The structure of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700, PDB code: 6udl was solved by A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.80 / 2.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.371, 196.147, 237.222, 90.00, 90.00, 90.00
R / Rfree (%)	23.8 / 28.7

The structure of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700 (pdb code 6udl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700, PDB code: 6udl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:86.1 occ:1.00 CL1 A:Q4M602 0.0 86.1 1.0 C02 A:Q4M602 1.7 68.5 1.0 H021 A:Q4M602 2.1 68.5 1.0 H022 A:Q4M602 2.2 68.5 1.0 H041 A:Q4M602 2.4 61.7 1.0 C03 A:Q4M602 2.4 64.7 1.0 H031 A:Q4M602 2.5 64.7 1.0 H042 A:Q4M602 2.5 61.7 1.0 HG A:LEU312 2.6 78.2 1.0 C04 A:Q4M602 2.6 61.7 1.0 HD23 A:LEU312 2.9 82.5 1.0 HG A:SER116 3.0 76.0 1.0 HD21 A:LEU312 3.1 82.5 1.0 CD2 A:LEU312 3.2 68.5 1.0 CG A:LEU312 3.3 65.0 1.0 HG23 A:ILE115 3.4 71.2 1.0 OG A:SER116 3.5 63.1 1.0 C20 A:Q4M602 3.8 65.6 1.0 HB3 A:LEU312 3.8 77.2 1.0 HG22 A:ILE115 4.0 71.2 1.0 N05 A:Q4M602 4.0 61.2 1.0 CG2 A:ILE115 4.1 59.2 1.0 CB A:LEU312 4.2 64.1 1.0 H A:SER116 4.2 71.7 1.0 HD22 A:LEU312 4.2 82.5 1.0 HE2 A:PHE224 4.3 74.6 1.0 O A:LEU312 4.4 61.4 1.0 HA A:ASP313 4.4 69.6 1.0 HG21 A:ILE115 4.4 71.2 1.0 CD1 A:LEU312 4.5 67.7 1.0 C A:LEU312 4.5 62.1 1.0 HD11 A:LEU312 4.5 81.5 1.0 HB3 A:PHE258 4.5 80.2 1.0 H271 A:Q4M602 4.5 65.9 1.0 C19 A:Q4M602 4.5 65.1 1.0 HD12 A:LEU312 4.7 81.5 1.0 N A:SER116 4.7 59.6 1.0 C21 A:Q4M602 4.7 63.9 1.0 O18 A:Q4M602 4.8 63.1 1.0 N A:ASP313 4.8 59.6 1.0 CB A:SER116 4.8 61.1 1.0 HA3 A:GLY316 4.9 70.3 1.0 CA A:LEU312 4.9 62.0 1.0 HB2 A:LEU312 4.9 77.2 1.0 C27 A:Q4M602 5.0 65.9 1.0 OD1 A:ASP313 5.0 67.2 1.0 CE2 A:PHE224 5.0 62.0 1.0 C06 A:Q4M602 5.0 60.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2700 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:71.7 occ:1.00 CL1 B:Q4M602 0.0 71.7 1.0 C02 B:Q4M602 2.0 57.1 1.0 H021 B:Q4M602 2.4 57.1 1.0 H022 B:Q4M602 2.4 57.1 1.0 H B:SER116 2.6 57.6 1.0 H031 B:Q4M602 2.9 55.6 1.0 C03 B:Q4M602 3.0 55.6 1.0 OD1 B:ASN255 3.2 51.5 1.0 HA B:ASN255 3.2 66.1 1.0 HG23 B:ILE115 3.2 53.4 1.0 HB3 B:ASN255 3.3 61.4 1.0 N B:SER116 3.4 47.8 1.0 HD21 B:LEU312 3.5 61.5 1.0 H042 B:Q4M602 3.5 49.2 1.0 HA B:ILE115 3.6 53.3 1.0 HB3 B:PHE258 3.7 65.8 1.0 HG B:LEU312 3.8 56.1 1.0 HA B:SER116 3.8 51.8 1.0 HB2 B:PHE258 3.8 65.8 1.0 C04 B:Q4M602 3.8 49.2 1.0 CB B:ASN255 3.8 51.0 1.0 CA B:ASN255 3.9 54.9 1.0 CG B:ASN255 3.9 51.8 1.0 O B:ASN255 3.9 49.6 1.0 OG B:SER116 3.9 49.2 1.0 HD23 B:LEU312 4.0 61.5 1.0 CD2 B:LEU312 4.1 51.0 1.0 H041 B:Q4M602 4.1 49.2 1.0 CA B:SER116 4.1 42.9 1.0 CG2 B:ILE115 4.2 44.3 1.0 CB B:PHE258 4.2 54.7 1.0 HD1 B:TYR259 4.2 55.7 1.0 C20 B:Q4M602 4.3 54.0 1.0 H271 B:Q4M602 4.3 59.9 1.0 CA B:ILE115 4.3 44.2 1.0 C B:ASN255 4.3 52.4 1.0 C B:ILE115 4.3 45.7 1.0 CG B:LEU312 4.4 46.6 1.0 HG22 B:ILE115 4.5 53.4 1.0 HE2 B:PHE224 4.5 58.0 1.0 HG B:SER116 4.6 59.2 1.0 CB B:SER116 4.6 44.1 1.0 HD11 B:LEU312 4.6 64.0 1.0 HG21 B:ILE115 4.7 53.4 1.0 HB2 B:ASN255 4.8 61.4 1.0 HG12 B:ILE115 4.8 51.7 1.0 HD2 B:PHE258 4.8 68.1 1.0 CB B:ILE115 4.8 43.6 1.0 C27 B:Q4M602 4.9 59.9 1.0 H B:TYR259 4.9 62.1 1.0 HD22 B:LEU312 5.0 61.5 1.0 HB2 B:TYR259 5.0 57.0 1.0 C21 B:Q4M602 5.0 56.6 1.0

A.G.Bart, E.E.Scott. Designed Duocarmycin Prodrugs For Human Cytochrome P450 1A1 and 2W1 To Be Published.