Chlorine in PDB 7lzn: Dhp B in Complex with 2,4-Dichlorophenol Substrate

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzn was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.76 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.602, 67.772, 67.554, 90, 90, 90
R / Rfree (%)	19.9 / 26.1

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Dhp B in Complex with 2,4-Dichlorophenol Substrate (pdb code 7lzn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:34.1 occ:1.00 CL1 A:5JC203 0.0 34.1 1.0 CAI A:5JC203 1.7 24.1 1.0 CAF A:5JC203 2.7 26.7 1.0 CAG A:5JC203 2.7 26.7 1.0 OAA A:5JC203 2.9 21.4 1.0 O1D A:HEM201 3.1 27.0 1.0 O A:HOH310 3.1 21.0 1.0 CGD A:HEM201 3.2 31.7 1.0 O2D A:HEM201 3.4 27.4 1.0 C4D A:HEM201 3.5 20.6 1.0 C3D A:HEM201 3.7 23.5 1.0 CHA A:HEM201 3.8 24.3 1.0 CE2 A:PHE35 3.8 21.7 1.0 ND A:HEM201 3.8 25.3 1.0 CG2 A:VAL59 3.9 17.8 1.0 CAD A:5JC203 4.0 21.2 1.0 CAH A:5JC203 4.0 28.0 1.0 CBD A:HEM201 4.1 28.1 1.0 C2D A:HEM201 4.1 26.7 1.0 C1D A:HEM201 4.2 23.9 1.0 CB A:HIS55 4.2 19.4 1.0 CAD A:HEM201 4.3 21.9 1.0 C1A A:HEM201 4.4 18.2 1.0 CAE A:5JC203 4.5 26.2 1.0 CD2 A:PHE35 4.6 21.8 1.0 ND1 A:HIS55 4.7 25.1 1.0 CZ A:PHE35 4.7 19.5 1.0 O A:HIS55 4.8 15.3 1.0 NA A:HEM201 4.9 14.6 1.0 C A:HIS55 4.9 25.1 1.0 FE A:HEM201 4.9 19.3 1.0 CBA A:HEM201 5.0 23.7 1.0 CG A:HIS55 5.0 23.7 1.0 CHD A:HEM201 5.0 15.5 1.0

Chlorine binding site 2 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:24.3 occ:1.00 CL2 A:5JC203 0.0 24.3 1.0 CAH A:5JC203 1.7 28.0 1.0 CAF A:5JC203 2.7 26.7 1.0 CAE A:5JC203 2.7 26.2 1.0 C1C A:HEM201 3.4 22.3 1.0 C2C A:HEM201 3.5 19.6 1.0 NC A:HEM201 3.7 11.9 1.0 C3C A:HEM201 3.8 20.2 1.0 CHC A:HEM201 3.8 17.6 1.0 C4C A:HEM201 3.9 30.7 1.0 CAI A:5JC203 4.0 24.1 1.0 CAD A:5JC203 4.0 21.2 1.0 CD2 A:LEU100 4.0 13.2 1.0 CMC A:HEM201 4.1 18.8 1.0 CE1 A:PHE21 4.2 19.6 1.0 CG1 A:VAL59 4.2 15.4 1.0 C4B A:HEM201 4.4 16.8 1.0 CD1 A:PHE21 4.4 20.2 1.0 CZ A:PHE35 4.4 19.5 1.0 CD1 A:LEU100 4.5 24.5 1.0 CAG A:5JC203 4.5 26.7 1.0 NB A:HEM201 4.6 16.4 1.0 FE A:HEM201 4.7 19.3 1.0 CAC A:HEM201 4.7 21.2 1.0 CHD A:HEM201 4.8 15.5 1.0 CG A:LEU100 4.8 17.2 1.0 CZ A:PHE21 5.0 22.2 1.0

Chlorine binding site 3 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:40.8 occ:0.80 CL1 B:5JC203 0.0 40.8 0.8 CAI B:5JC203 1.7 27.3 0.8 CAG B:5JC203 2.7 24.8 0.8 CAF B:5JC203 2.7 20.2 0.8 OAA B:5JC203 2.9 17.6 0.8 O B:HOH310 3.0 23.5 1.0 O B:HOH357 3.1 18.6 0.5 O1D B:HEM201 3.2 31.4 1.0 O2D B:HEM201 3.2 42.1 1.0 CGD B:HEM201 3.3 36.3 1.0 CE2 B:PHE35 3.3 23.7 1.0 C4D B:HEM201 3.6 23.5 1.0 C3D B:HEM201 3.9 16.8 1.0 ND B:HEM201 3.9 15.7 1.0 CHA B:HEM201 4.0 24.9 1.0 CAD B:5JC203 4.0 21.6 0.8 CAH B:5JC203 4.0 27.1 0.8 CG2 B:VAL59 4.0 21.1 1.0 CD2 B:PHE35 4.2 20.7 1.0 C2D B:HEM201 4.2 22.8 1.0 C1D B:HEM201 4.2 14.3 1.0 CZ B:PHE35 4.2 26.5 1.0 CBD B:HEM201 4.4 40.3 1.0 CAE B:5JC203 4.5 22.6 0.8 CAD B:HEM201 4.5 26.1 1.0 C1A B:HEM201 4.5 17.1 1.0 CB B:HIS55 4.5 20.1 1.0 ND1 B:HIS55 4.8 27.3 1.0 NA B:HEM201 5.0 14.7 1.0 CHD B:HEM201 5.0 18.8 1.0

Chlorine binding site 4 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:27.6 occ:0.80 CL2 B:5JC203 0.0 27.6 0.8 CAH B:5JC203 1.7 27.1 0.8 CAF B:5JC203 2.7 20.2 0.8 CAE B:5JC203 2.8 22.6 0.8 O B:HOH357 2.9 18.6 0.5 C2C B:HEM201 3.3 18.8 1.0 C1C B:HEM201 3.4 23.1 1.0 C3C B:HEM201 3.7 14.7 1.0 NC B:HEM201 3.7 15.4 1.0 CHC B:HEM201 3.8 16.5 1.0 CMC B:HEM201 3.8 20.5 1.0 C4C B:HEM201 3.9 26.0 1.0 CD2 B:LEU100 4.0 11.0 1.0 CAI B:5JC203 4.0 27.3 0.8 CAD B:5JC203 4.0 21.6 0.8 CE1 B:PHE21 4.1 20.0 1.0 C4B B:HEM201 4.3 16.4 1.0 CG1 B:VAL59 4.4 16.0 1.0 CD1 B:PHE21 4.4 20.8 1.0 CZ B:PHE35 4.4 26.5 1.0 CD1 B:LEU100 4.4 19.3 1.0 CAG B:5JC203 4.5 24.8 0.8 CAC B:HEM201 4.5 22.9 1.0 NB B:HEM201 4.7 19.2 1.0 FE B:HEM201 4.7 18.2 1.0 CBC B:HEM201 4.8 25.3 1.0 CG B:LEU100 4.8 17.1 1.0 CE2 B:PHE24 4.8 21.1 1.0 CHD B:HEM201 4.8 18.8 1.0 CZ B:PHE21 5.0 18.6 1.0

L.M.Carey, R.A.Ghiladi. Mechanistic and Structural Studies of 2,4-Dihalophenol: Bridging the Functional Gap Between Reactivity and Inhibition in Dehaloperoxidase To Be Published.