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Xenon in PDB 3mou: Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization

Protein crystallography data

The structure of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization, PDB code: 3mou was solved by V.S.De Serrano, S.Franzen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.51 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.945, 67.708, 68.359, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 23

Other elements in 3mou:

The structure of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Xenon Binding Sites:

The binding sites of Xenon atom in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization (pdb code 3mou). This binding sites where shown within 5.0 Angstroms radius around Xenon atom.
In total 4 binding sites of Xenon where determined in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization, PDB code: 3mou:
Jump to Xenon binding site number: 1; 2; 3; 4;

Xenon binding site 1 out of 4 in 3mou

Go back to Xenon Binding Sites List in 3mou
Xenon binding site 1 out of 4 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Xenon with other atoms in the Xe binding site number 1 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Xe181

b:13.1
occ:0.40
O A:HOH834 3.4 11.8 0.7
C1C A:HEM139 3.7 11.7 1.0
CE1 A:PHE21 3.8 12.4 1.0
C2C A:HEM139 3.8 10.9 1.0
CD1 A:PHE21 3.9 12.0 1.0
NC A:HEM139 4.0 11.7 1.0
CD2 A:LEU100 4.0 9.9 1.0
CHC A:HEM139 4.1 10.8 1.0
C3C A:HEM139 4.1 12.2 1.0
CE2 A:PHE24 4.2 9.6 1.0
CD1 A:LEU100 4.2 9.9 1.0
C4C A:HEM139 4.2 13.0 1.0
CZ A:PHE35 4.3 14.1 1.0
CG1 A:VAL59 4.3 10.5 1.0
CMC A:HEM139 4.3 10.0 1.0
CD2 A:PHE24 4.4 9.6 1.0
C4B A:HEM139 4.5 9.9 1.0
CG A:LEU100 4.7 9.2 1.0
FE A:HEM139 4.8 12.6 1.0
NB A:HEM139 4.9 10.7 1.0
CBC A:HEM139 4.9 16.0 1.0
CAC A:HEM139 5.0 14.2 1.0

Xenon binding site 2 out of 4 in 3mou

Go back to Xenon Binding Sites List in 3mou
Xenon binding site 2 out of 4 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Xenon with other atoms in the Xe binding site number 2 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Xe182

b:26.9
occ:0.10
O A:HOH338 3.3 15.3 1.0
O A:ASP79 3.4 12.4 1.0
CG2 A:VAL66 3.4 8.9 1.0
CD1 A:LEU62 3.5 9.9 1.0
CB A:THR82 3.6 17.1 1.0
CG2 A:THR82 3.6 17.4 1.0
OD2 A:ASP79 3.7 11.8 1.0
CG A:LEU62 3.9 8.5 1.0
CD2 A:LEU62 3.9 9.9 1.0
CA A:ASP79 3.9 12.4 1.0
CB A:ASP79 4.0 11.9 1.0
C A:ASP79 4.1 12.8 1.0
CG A:ASP79 4.1 12.1 1.0
CG A:LEU83 4.1 15.6 1.0
OG1 A:THR82 4.2 17.1 1.0
CD2 A:LEU83 4.3 14.7 1.0
NH2 A:ARG69 4.4 4.8 0.3
N A:LEU83 4.5 16.7 1.0
NH2 A:ARG69 4.7 4.7 0.4
CD1 A:LEU83 4.8 14.8 1.0
NH1 A:ARG69 4.8 13.3 0.3
CA A:THR82 4.8 17.2 1.0
C A:THR82 4.9 17.1 1.0
CB A:VAL66 4.9 7.5 1.0

Xenon binding site 3 out of 4 in 3mou

Go back to Xenon Binding Sites List in 3mou
Xenon binding site 3 out of 4 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Xenon with other atoms in the Xe binding site number 3 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Xe183

b:25.2
occ:0.20
CE1 B:PHE21 2.5 9.1 0.5
CZ B:PHE21 3.3 9.8 0.5
CD1 B:PHE21 3.4 9.0 0.5
O B:HOH835 3.4 7.8 0.7
CE1 B:PHE21 3.5 8.9 0.5
C1C B:HEM139 3.7 10.5 1.0
CD1 B:PHE21 3.8 9.0 0.5
C2C B:HEM139 3.9 11.1 1.0
CD2 B:LEU100 3.9 7.7 1.0
CHC B:HEM139 4.0 9.9 1.0
CG1 B:VAL59 4.0 7.6 0.6
NC B:HEM139 4.0 11.3 1.0
CG1 B:VAL59 4.1 7.6 0.4
CD1 B:LEU100 4.2 8.9 1.0
C3C B:HEM139 4.3 12.0 1.0
CMC B:HEM139 4.4 9.3 1.0
C4C B:HEM139 4.4 11.7 1.0
C4B B:HEM139 4.4 10.1 1.0
CZ B:PHE35 4.4 16.5 1.0
CE2 B:PHE24 4.5 8.5 1.0
CE2 B:PHE21 4.6 9.3 0.5
CD2 B:PHE24 4.6 9.6 1.0
CG B:LEU100 4.6 6.9 1.0
CG B:PHE21 4.7 7.9 0.5
CZ B:PHE21 4.7 9.3 0.5
CG2 B:VAL59 4.7 8.6 0.4
NB B:HEM139 4.7 10.0 1.0
CG2 B:VAL59 4.8 9.0 0.6
FE B:HEM139 4.8 10.6 1.0
CE1 B:HIS55 4.8 17.2 1.0
CE1 B:PHE35 4.9 16.0 1.0
CB B:VAL59 4.9 7.9 0.6
CB B:VAL59 5.0 7.9 0.4

Xenon binding site 4 out of 4 in 3mou

Go back to Xenon Binding Sites List in 3mou
Xenon binding site 4 out of 4 in the Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization


Mono view


Stereo pair view

A full contact list of Xenon with other atoms in the Xe binding site number 4 of Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure Xenon Derivatization within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Xe184

b:23.5
occ:0.30
OD2 B:ASP79 3.2 9.4 1.0
CD1 B:LEU62 3.5 9.0 1.0
O B:ASP79 3.5 8.7 1.0
O B:HOH392 3.6 27.0 1.0
CB B:THR82 3.7 11.9 1.0
CG2 B:VAL66 3.8 4.8 1.0
CG2 B:THR82 3.8 13.2 1.0
CA B:ASP79 3.8 8.5 1.0
CD2 B:LEU62 3.9 8.9 1.0
CG B:ASP79 3.9 8.6 1.0
CG B:LEU62 3.9 7.9 1.0
CB B:ASP79 4.0 8.1 1.0
C B:ASP79 4.1 8.5 1.0
CG B:LEU83 4.2 11.4 1.0
NH2 B:ARG69 4.4 8.8 1.0
OG1 B:THR82 4.4 13.4 1.0
CD2 B:LEU83 4.5 10.8 1.0
CD1 B:LEU83 4.7 11.7 1.0
N B:LEU83 4.7 11.1 1.0
CA B:THR82 4.9 11.8 1.0
OD1 B:ASP79 5.0 7.7 1.0

Reference:

V.S.De Serrano, S.Franzen. Characterization of the Inhibitor Binding Site of the Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High-Pressure Xenon Derivatization To Be Published.
Page generated: Wed Dec 16 02:39:50 2020

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