Chlorine in PDB 4kmv: Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol

The structure of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol, PDB code: 4kmv was solved by C.Wang, L.Lovelace, L.Lebioda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.21 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.539, 67.804, 68.368, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 20.1

The structure of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol (pdb code 4kmv). 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 the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol, PDB code: 4kmv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:22.5 occ:0.50 CL2 A:T6C203 0.0 22.5 0.5 C2 A:T6C203 1.7 24.6 0.5 C3 A:T6C203 2.6 17.1 0.5 C1 A:T6C203 2.7 25.9 0.5 O1 A:T6C203 3.0 24.8 0.5 C2C A:HEM201 3.1 22.4 1.0 C3C A:HEM201 3.2 21.1 1.0 O2 A:OXY202 3.3 39.9 0.5 CE2 A:PHE24 3.4 21.2 1.0 C4C A:HEM201 3.5 20.4 1.0 C1C A:HEM201 3.6 18.3 1.0 CAC A:HEM201 3.6 26.7 1.0 CZ A:PHE35 3.6 21.4 1.0 CE1 A:PHE21 3.7 20.4 1.0 CMC A:HEM201 3.7 21.1 1.0 NC A:HEM201 3.8 19.2 1.0 CBC A:HEM201 3.8 28.5 1.0 O1 A:OXY202 3.8 28.6 0.5 O A:HOH301 3.9 25.1 0.5 C4 A:T6C203 3.9 18.5 0.5 C6 A:T6C203 4.0 23.2 0.5 CZ A:PHE24 4.0 20.0 1.0 CD2 A:PHE24 4.0 21.7 1.0 CE2 A:PHE35 4.1 21.4 1.0 CD1 A:PHE21 4.2 25.2 1.0 CD1 A:PHE100 4.2 30.4 0.5 CHD A:HEM201 4.3 21.4 1.0 CHC A:HEM201 4.3 20.8 1.0 CD1 A:PHE100 4.5 24.0 0.5 C5 A:T6C203 4.5 20.4 0.5 CE1 A:PHE100 4.6 27.6 0.5 CE1 A:PHE35 4.7 24.1 1.0 CZ A:PHE21 4.8 21.2 1.0 CE1 A:PHE100 4.8 30.1 0.5 CE1 A:PHE24 4.9 16.7 1.0

Chlorine binding site 2 out of 3 in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:27.4 occ:0.50 CL6 A:T6C203 0.0 27.4 0.5 C6 A:T6C203 1.7 23.2 0.5 C5 A:T6C203 2.7 20.4 0.5 C1 A:T6C203 2.7 25.9 0.5 O1 A:T6C203 3.0 24.8 0.5 CE2 A:PHE60 3.2 17.4 0.5 CG1 A:VAL59 3.5 18.2 1.0 CD2 A:PHE60 3.6 16.9 0.5 CD1 A:PHE21 3.6 25.2 1.0 CG A:PHE21 3.6 16.5 1.0 CB A:PHE21 3.6 14.7 1.0 CB A:VAL59 3.7 16.2 1.0 CG2 A:THR56 3.8 20.2 1.0 CA A:THR56 3.8 16.6 1.0 CB A:THR56 3.9 20.3 1.0 C4 A:T6C203 4.0 18.5 0.5 CG2 A:VAL59 4.0 18.9 1.0 O2 A:OXY202 4.0 39.9 0.5 C2 A:T6C203 4.0 24.6 0.5 NE2 A:HIS55 4.0 20.3 0.6 CD2 A:HIS55 4.1 20.3 0.6 CD2 A:PHE60 4.1 23.6 0.5 CE2 A:PHE60 4.1 24.9 0.5 O A:THR56 4.2 16.1 1.0 CE1 A:PHE21 4.3 20.4 1.0 CD2 A:PHE21 4.3 20.4 1.0 CZ A:PHE60 4.3 19.3 0.5 C3 A:T6C203 4.5 17.1 0.5 O A:ALA17 4.5 15.7 1.0 C A:THR56 4.5 16.3 1.0 O1 A:OXY202 4.6 28.6 0.5 CA A:PHE21 4.7 13.6 1.0 N A:THR56 4.8 15.0 1.0 O A:HOH301 4.9 25.1 0.5 CE2 A:PHE21 4.9 26.7 1.0 CZ A:PHE21 4.9 21.2 1.0 O A:HIS55 5.0 17.7 1.0 CG A:PHE60 5.0 15.5 0.5

Chlorine binding site 3 out of 3 in the Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the L100F Mutant of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata with 2,4,6-Trichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:23.1 occ:0.50 CL4 A:T6C203 0.0 23.1 0.5 CE1 A:PHE100 1.6 30.1 0.5 C4 A:T6C203 1.8 18.5 0.5 CD1 A:PHE100 2.2 24.0 0.5 CZ A:PHE100 2.6 31.6 0.5 C5 A:T6C203 2.7 20.4 0.5 C3 A:T6C203 2.7 17.1 0.5 CG A:PHE100 3.4 25.3 0.5 CB A:PHE24 3.4 14.6 1.0 CD1 A:PHE100 3.5 30.4 0.5 CE1 A:PHE100 3.5 27.6 0.5 CE2 A:PHE100 3.6 31.0 0.5 CG A:PHE100 3.7 25.2 0.5 O A:ILE20 3.7 15.1 1.0 CZ A:PHE100 3.8 28.8 0.5 CG2 A:ILE20 3.8 15.9 1.0 CG A:PHE24 3.8 15.2 1.0 CD2 A:PHE100 3.9 26.3 0.5 C2 A:T6C203 4.0 24.6 0.5 C6 A:T6C203 4.0 23.2 0.5 CD2 A:PHE100 4.0 17.7 0.5 CE2 A:PHE100 4.0 24.9 0.5 CA A:PHE21 4.1 13.6 1.0 C A:ILE20 4.1 13.6 1.0 O A:PHE100 4.2 15.9 1.0 CD2 A:PHE24 4.3 21.7 1.0 N A:PHE21 4.3 13.6 1.0 CD1 A:PHE24 4.3 14.4 1.0 CZ A:PHE60 4.4 19.3 0.5 CA A:PHE100 4.5 17.6 1.0 CB A:PHE100 4.5 20.4 1.0 C1 A:T6C203 4.5 25.9 0.5 C A:PHE100 4.7 15.6 1.0 CD1 A:PHE21 4.7 25.2 1.0 CA A:PHE24 4.8 14.7 1.0 CE2 A:PHE60 4.8 24.9 0.5 CE2 A:PHE60 4.9 17.4 0.5 CB A:ILE20 4.9 14.3 1.0 CB A:PHE21 4.9 14.7 1.0 CZ A:PHE60 5.0 22.9 0.5 C A:PHE21 5.0 12.9 1.0

C.Wang, L.L.Lovelace, S.Sun, J.H.Dawson, L.Lebioda. Complexes of Dual-Function Hemoglobin/Dehaloperoxidase with Substrate 2,4,6-Trichlorophenol Are Inhibitory and Indicate Binding of Halophenol to Compound I. Biochemistry V. 52 6203 2013.
ISSN: ISSN 0006-2960
PubMed: 23952341
DOI: 10.1021/BI400627W