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Chlorine in PDB 1dm6: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free), PDB code: 1dm6 was solved by C.S.Raman, H.Li, P.Martasek, G.J.Southan, B.S.S.Masters, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.20 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.880, 106.430, 155.920, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 25.5

Other elements in 1dm6:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) (pdb code 1dm6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free), PDB code: 1dm6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1dm6

Go back to Chlorine Binding Sites List in 1dm6
Chlorine binding site 1 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1780

b:42.9
occ:1.00
 CL A:PH31780 0.0 42.9 1.0
C4 A:PH31780 1.7 40.3 1.0
C3 A:PH31780 2.7 39.0 1.0
C5 A:PH31780 2.7 39.2 1.0
CBD A:HEM1500 3.4 37.1 1.0
CG2 A:VAL338 3.7 27.8 1.0
SD A:MET341 3.9 33.7 1.0
CG1 A:VAL338 3.9 27.2 1.0
O A:HOH2896 3.9 43.0 1.0
O A:HOH2828 4.0 39.4 1.0
C6 A:PH31780 4.1 38.4 1.0
C2 A:PH31780 4.1 38.1 1.0
O2D A:HEM1500 4.1 42.2 1.0
CGD A:HEM1500 4.1 39.6 1.0
CB A:VAL338 4.4 28.6 1.0
CAD A:HEM1500 4.6 32.7 1.0
C1 A:PH31780 4.6 36.8 1.0
C3D A:HEM1500 4.7 27.7 1.0
CZ A:PHE355 4.7 24.7 1.0
OH A:TYR477 4.8 43.8 1.0
CG A:MET341 5.0 32.4 1.0
CE2 A:TYR477 5.0 38.9 1.0

Chlorine binding site 2 out of 4 in 1dm6

Go back to Chlorine Binding Sites List in 1dm6
Chlorine binding site 2 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2785

b:36.4
occ:1.00
 CL A:PH32785 0.0 36.4 1.0
C4 A:PH32785 1.6 36.9 1.0
C3 A:PH32785 2.6 37.5 1.0
C5 A:PH32785 2.6 35.9 1.0
N A:GLU465 3.3 27.1 1.0
CG A:GLU465 3.3 27.2 1.0
C A:GLN464 3.3 25.8 1.0
O A:GLN464 3.5 25.3 1.0
C A:HIS463 3.5 25.9 1.0
CA A:GLU465 3.5 27.8 1.0
O A:HIS463 3.6 27.3 1.0
O A:PHE462 3.6 24.0 1.0
N A:GLN464 3.7 24.9 1.0
CD1 A:TRP76 3.9 31.2 1.0
C2 A:PH32785 3.9 37.3 1.0
C6 A:PH32785 3.9 36.9 1.0
O B:SER104 4.0 31.1 1.0
CA A:GLN464 4.0 24.0 1.0
CB A:GLU465 4.0 27.9 1.0
CA A:HIS463 4.1 26.3 1.0
NE1 A:TRP447 4.2 27.7 1.0
NE1 A:TRP76 4.3 30.5 1.0
CG2 B:VAL106 4.4 31.2 1.0
C1 A:PH32785 4.4 37.6 1.0
C A:PHE462 4.5 25.7 1.0
CD A:GLU465 4.6 28.6 1.0
O A:LYS74 4.6 29.5 1.0
OE2 A:GLU465 4.7 27.5 1.0
CD1 A:TRP447 4.7 27.6 1.0
N A:HIS463 4.8 26.1 1.0
C A:GLU465 4.9 28.2 1.0
CG A:TRP76 5.0 31.5 1.0

Chlorine binding site 3 out of 4 in 1dm6

Go back to Chlorine Binding Sites List in 1dm6
Chlorine binding site 3 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1785

b:37.9
occ:1.00
 CL B:PH31785 0.0 37.9 1.0
C4 B:PH31785 1.7 37.2 1.0
C3 B:PH31785 2.6 36.6 1.0
C5 B:PH31785 2.6 35.8 1.0
N B:GLU465 3.2 26.7 1.0
C B:GLN464 3.3 27.9 1.0
CG B:GLU465 3.3 28.1 1.0
O B:GLN464 3.4 28.6 1.0
CA B:GLU465 3.5 25.9 1.0
C B:HIS463 3.6 28.2 1.0
O B:PHE462 3.7 24.6 1.0
N B:GLN464 3.7 28.7 1.0
O B:HIS463 3.8 29.7 1.0
C2 B:PH31785 3.9 34.8 1.0
C6 B:PH31785 3.9 35.7 1.0
CD1 B:TRP76 4.0 35.8 1.0
CA B:GLN464 4.0 27.7 1.0
CB B:GLU465 4.0 26.9 1.0
NE1 B:TRP447 4.0 24.7 1.0
O A:SER104 4.1 31.9 1.0
CA B:HIS463 4.2 26.9 1.0
CG2 A:VAL106 4.3 37.5 1.0
C1 B:PH31785 4.5 36.2 1.0
NE1 B:TRP76 4.5 36.4 1.0
CD1 B:TRP447 4.5 24.6 1.0
C B:PHE462 4.6 25.5 1.0
CD B:GLU465 4.7 28.0 1.0
O B:LYS74 4.7 34.4 1.0
C B:GLU465 4.8 25.7 1.0
N B:HIS463 4.9 25.7 1.0
OE2 B:GLU465 5.0 27.7 1.0
CE2 B:TRP447 5.0 25.8 1.0

Chlorine binding site 4 out of 4 in 1dm6

Go back to Chlorine Binding Sites List in 1dm6
Chlorine binding site 4 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2780

b:46.7
occ:1.00
 CL B:PH32780 0.0 46.7 1.0
C4 B:PH32780 1.7 45.6 1.0
C3 B:PH32780 2.7 44.8 1.0
C5 B:PH32780 2.7 44.1 1.0
CBD B:HEM2500 3.1 37.2 1.0
O1D B:HEM2500 3.8 41.3 1.0
SD B:MET341 3.8 32.9 1.0
CGD B:HEM2500 3.9 40.5 1.0
C6 B:PH32780 4.1 43.0 1.0
C2 B:PH32780 4.1 42.7 1.0
CG2 B:VAL338 4.1 28.5 1.0
CG1 B:VAL338 4.2 25.4 1.0
CAD B:HEM2500 4.3 31.3 1.0
C3D B:HEM2500 4.5 27.7 1.0
C1 B:PH32780 4.7 42.1 1.0
CB B:VAL338 4.7 28.3 1.0
C4D B:HEM2500 4.9 27.4 1.0
CG B:MET341 4.9 29.3 1.0
CZ B:PHE355 4.9 31.7 1.0
C2D B:HEM2500 4.9 26.8 1.0
CHA B:HEM2500 4.9 27.4 1.0
OH B:TYR477 5.0 43.8 1.0

Reference:

C.S.Raman, H.Li, P.Martasek, G.Southan, B.S.Masters, T.L.Poulos. Crystal Structure of Nitric Oxide Synthase Bound to Nitro Indazole Reveals A Novel Inactivation Mechanism. Biochemistry V. 40 13448 2001.
ISSN: ISSN 0006-2960
PubMed: 11695891
DOI: 10.1021/BI010957U
Page generated: Fri Jul 19 21:36:08 2024

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