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Chlorine in PDB 3ved: Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme

Protein crystallography data

The structure of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme, PDB code: 3ved was solved by J.C.Grigg, R.Singh, Z.Armstrong, L.D.Eltis, M.E.P.Murphy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.50
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 132.642, 132.642, 159.610, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 21.8

Other elements in 3ved:

The structure of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme also contains other interesting chemical elements:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme (pdb code 3ved). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme, PDB code: 3ved:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3ved

Go back to Chlorine Binding Sites List in 3ved
Chlorine binding site 1 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:38.5
occ:1.00
NZ A:LYS113 2.9 41.0 1.0
ND1 A:HIS138 3.1 38.6 1.0
O A:HOH508 3.2 31.7 1.0
N A:PHE117 3.7 35.7 1.0
CA A:PHE117 3.7 36.8 1.0
CB A:PHE117 3.8 36.6 1.0
CE1 A:HIS138 3.8 37.0 1.0
CD1 A:LEU22 4.0 30.9 1.0
CD1 A:PHE117 4.0 37.5 1.0
CB A:CYS116 4.1 32.9 1.0
CE A:LYS113 4.1 39.9 1.0
CB A:LEU22 4.1 32.7 1.0
CG A:HIS138 4.2 36.1 1.0
CD2 A:LEU22 4.2 31.2 1.0
C A:CYS116 4.2 34.7 1.0
CG A:LYS113 4.3 33.1 1.0
CG A:LEU22 4.3 32.6 1.0
O A:LYS113 4.4 31.3 1.0
CG A:PHE117 4.4 36.3 1.0
CB A:HIS138 4.5 35.7 1.0
CD A:LYS113 4.6 38.5 1.0
CA A:CYS116 4.8 33.2 1.0
O A:CYS116 4.8 35.9 1.0
O A:SER21 4.9 32.6 1.0
CA A:LEU22 5.0 33.0 1.0

Chlorine binding site 2 out of 6 in 3ved

Go back to Chlorine Binding Sites List in 3ved
Chlorine binding site 2 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:51.0
occ:1.00
ND2 A:ASN246 2.4 29.6 0.5
FE A:HEM401 2.7 33.4 1.0
NC A:HEM401 3.0 33.3 1.0
NE2 A:HIS153 3.0 46.8 1.0
NH1 A:ARG244 3.1 31.4 1.0
NB A:HEM401 3.2 36.7 1.0
CD A:ARG244 3.4 35.5 1.0
ND A:HEM401 3.5 32.9 1.0
C1C A:HEM401 3.6 34.9 1.0
CG A:ASN246 3.6 32.1 0.5
C4C A:HEM401 3.7 34.0 1.0
NA A:HEM401 3.7 35.0 1.0
C4B A:HEM401 3.7 36.6 1.0
CD1 A:PHE261 3.8 33.5 1.0
CE1 A:PHE261 3.8 32.6 1.0
CHC A:HEM401 3.9 36.2 1.0
CD2 A:HIS153 3.9 45.0 1.0
CE1 A:HIS153 4.0 45.5 1.0
C1D A:HEM401 4.0 31.7 1.0
C1B A:HEM401 4.1 36.9 1.0
CHD A:HEM401 4.1 34.2 1.0
CZ A:ARG244 4.1 33.4 1.0
CG A:ARG244 4.2 34.5 1.0
OD1 A:ASN246 4.2 27.2 0.5
NE A:ARG244 4.2 33.1 1.0
CB A:ARG244 4.3 34.6 1.0
C4D A:HEM401 4.4 32.5 1.0
C4A A:HEM401 4.4 34.5 1.0
C1A A:HEM401 4.5 33.7 1.0
C2C A:HEM401 4.6 35.9 1.0
CHB A:HEM401 4.6 36.2 1.0
C3C A:HEM401 4.6 35.8 1.0
NE2 A:HIS226 4.7 34.6 1.0
CB A:ASN246 4.7 32.3 0.5
OD1 A:ASN246 4.7 35.6 0.5
C3B A:HEM401 4.8 37.5 1.0
CHA A:HEM401 4.8 32.2 1.0
CB A:ASN246 4.9 32.9 0.5
C2B A:HEM401 4.9 36.9 1.0
O A:HOH633 5.0 18.9 0.5

Chlorine binding site 3 out of 6 in 3ved

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Chlorine binding site 3 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:37.6
occ:1.00
NZ B:LYS113 2.9 33.4 1.0
O B:HOH536 3.2 36.5 1.0
ND1 B:HIS138 3.3 35.8 1.0
N B:PHE117 3.8 31.8 1.0
CA B:PHE117 3.8 31.7 1.0
CD B:LYS113 3.8 33.5 1.0
CB B:PHE117 3.9 31.9 1.0
CD1 B:LEU22 3.9 29.0 1.0
CE B:LYS113 3.9 32.1 1.0
CE1 B:HIS138 4.0 35.3 1.0
CD1 B:PHE117 4.0 30.6 1.0
CB B:LEU22 4.1 31.4 1.0
CB B:CYS116 4.1 31.4 1.0
CG B:HIS138 4.2 34.5 1.0
CD2 B:LEU22 4.3 30.5 1.0
CG B:LEU22 4.3 32.3 1.0
C B:CYS116 4.3 31.9 1.0
O B:LYS113 4.4 30.8 1.0
CG B:LYS113 4.4 31.0 1.0
CG B:PHE117 4.4 30.7 1.0
CB B:HIS138 4.5 34.2 1.0
O B:SER21 4.7 31.8 1.0
O B:CYS116 4.8 32.2 1.0
CA B:CYS116 4.9 31.2 1.0
CA B:LEU22 4.9 31.2 1.0
CA B:HIS138 5.0 34.4 1.0

Chlorine binding site 4 out of 6 in 3ved

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Chlorine binding site 4 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:56.6
occ:1.00
ND2 B:ASN246 2.5 34.8 0.5
FE B:HEM401 2.7 37.0 1.0
NC B:HEM401 3.0 32.6 1.0
NH1 B:ARG244 3.0 32.6 1.0
NB B:HEM401 3.1 34.9 1.0
NE2 B:HIS153 3.1 51.9 1.0
CD B:ARG244 3.4 36.2 1.0
ND B:HEM401 3.5 30.4 1.0
C1C B:HEM401 3.6 33.4 1.0
NA B:HEM401 3.7 32.1 1.0
C4B B:HEM401 3.7 36.0 1.0
CG B:ASN246 3.7 35.6 0.5
C4C B:HEM401 3.7 31.3 1.0
CD1 B:PHE261 3.8 30.8 1.0
CHC B:HEM401 3.9 33.8 1.0
CD2 B:HIS153 3.9 50.0 1.0
CE1 B:PHE261 3.9 31.6 1.0
C1B B:HEM401 4.0 37.6 1.0
CZ B:ARG244 4.0 35.2 1.0
C1D B:HEM401 4.0 32.8 1.0
CHD B:HEM401 4.1 31.6 1.0
NE B:ARG244 4.1 35.0 1.0
CE1 B:HIS153 4.2 48.8 1.0
OD1 B:ASN246 4.2 32.5 0.5
CG B:ARG244 4.2 37.9 1.0
CB B:ARG244 4.3 38.4 1.0
C4A B:HEM401 4.3 35.0 1.0
C4D B:HEM401 4.4 32.1 1.0
O B:HOH614 4.4 31.0 0.5
CHB B:HEM401 4.4 37.0 1.0
C1A B:HEM401 4.5 32.7 1.0
C2C B:HEM401 4.6 31.2 1.0
NE2 B:HIS226 4.6 47.2 1.0
C3C B:HEM401 4.7 31.2 1.0
C3B B:HEM401 4.7 34.9 1.0
CB B:ASN246 4.8 35.9 0.5
CHA B:HEM401 4.8 32.3 1.0
C2B B:HEM401 4.9 36.4 1.0
CB B:ASN246 5.0 37.1 0.5

Chlorine binding site 5 out of 6 in 3ved

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Chlorine binding site 5 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:49.0
occ:1.00
NZ C:LYS113 2.7 48.3 1.0
O C:HOH537 3.1 47.6 1.0
ND1 C:HIS138 3.2 55.2 1.0
N C:PHE117 3.6 43.1 1.0
CA C:PHE117 3.7 44.0 1.0
CB C:PHE117 3.8 44.0 1.0
CE1 C:HIS138 3.8 55.6 1.0
CE C:LYS113 3.8 48.2 1.0
CB C:CYS116 3.9 41.5 1.0
CD C:LYS113 4.0 47.3 1.0
C C:CYS116 4.1 42.6 1.0
CD1 C:PHE117 4.1 45.8 1.0
CB C:LEU22 4.2 44.3 1.0
CD1 C:LEU22 4.2 41.5 1.0
O C:LYS113 4.2 39.4 1.0
CD2 C:LEU22 4.3 40.6 1.0
CG C:HIS138 4.3 52.0 1.0
CG C:LEU22 4.4 44.0 1.0
CG C:PHE117 4.5 44.0 1.0
CG C:LYS113 4.5 42.9 1.0
O C:SER21 4.6 44.4 1.0
CA C:CYS116 4.7 42.1 1.0
O C:CYS116 4.7 42.5 1.0
CB C:HIS138 4.8 48.2 1.0
NE2 C:HIS138 4.9 56.6 1.0
CA C:LEU22 5.0 44.8 1.0

Chlorine binding site 6 out of 6 in 3ved

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Chlorine binding site 6 out of 6 in the Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Rhodococcus Jostii RHA1 Dypb D153H Variant in Complex with Heme within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:64.8
occ:1.00
ND2 C:ASN246 2.4 38.7 0.5
FE C:HEM401 2.8 46.7 1.0
NH1 C:ARG244 3.0 44.9 1.0
NE2 C:HIS153 3.0 58.3 1.0
NC C:HEM401 3.1 46.6 1.0
NB C:HEM401 3.2 43.9 1.0
CG C:ASN246 3.5 41.5 0.5
CD C:ARG244 3.6 48.7 1.0
C4B C:HEM401 3.6 46.5 1.0
C1C C:HEM401 3.7 47.0 1.0
ND C:HEM401 3.7 42.0 1.0
NA C:HEM401 3.8 44.2 1.0
CD1 C:PHE261 3.8 46.0 1.0
CHC C:HEM401 3.8 46.3 1.0
C4C C:HEM401 3.9 46.2 1.0
CD2 C:HIS153 3.9 55.9 1.0
OD1 C:ASN246 4.0 38.0 0.5
CE1 C:PHE261 4.0 46.1 1.0
CE1 C:HIS153 4.0 57.5 1.0
C1B C:HEM401 4.0 45.6 1.0
CZ C:ARG244 4.1 47.5 1.0
C1D C:HEM401 4.1 44.4 1.0
CB C:ARG244 4.2 48.5 1.0
NE C:ARG244 4.3 47.6 1.0
CHD C:HEM401 4.3 46.1 1.0
CG C:ARG244 4.3 48.0 1.0
C4A C:HEM401 4.5 43.5 1.0
C4D C:HEM401 4.5 43.3 1.0
ND2 C:ASN246 4.5 44.3 0.5
CHB C:HEM401 4.5 44.3 1.0
CB C:ASN246 4.6 43.5 0.5
C1A C:HEM401 4.6 42.3 1.0
C3B C:HEM401 4.7 44.9 1.0
C2C C:HEM401 4.7 47.6 1.0
C3C C:HEM401 4.8 47.6 1.0
CB C:ASN246 4.8 44.8 0.5
C2B C:HEM401 4.8 44.7 1.0
NE2 C:HIS226 4.9 57.4 1.0
CHA C:HEM401 4.9 41.1 1.0

Reference:

R.Singh, J.C.Grigg, Z.Armstrong, M.E.Murphy, L.D.Eltis. Distal Heme Pocket Residues of B-Type Dye-Decolorizing Peroxidase: Arginine But Not Aspartate Is Essential For Peroxidase Activity. J.Biol.Chem. V. 287 10623 2012.
ISSN: ISSN 0021-9258
PubMed: 22308037
DOI: 10.1074/JBC.M111.332171
Page generated: Fri Jul 11 11:39:10 2025

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