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Bromine in PDB 1d0c: Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)

Enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)

All present enzymatic activity of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free):
1.14.13.39;

Protein crystallography data

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free), PDB code: 1d0c 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) 8.00 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.440, 105.980, 155.790, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 25.9

Other elements in 1d0c:

The structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) (pdb code 1d0c). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free), PDB code: 1d0c:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 1d0c

Go back to Bromine Binding Sites List in 1d0c
Bromine binding site 1 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br760

b:24.3
occ:1.00
 BR A:INE760 0.0 24.3 1.0
C3 A:INE760 1.8 18.6 1.0
N2 A:INE760 2.8 22.6 1.0
C9 A:INE760 2.8 21.8 1.0
C4 A:INE760 3.4 23.6 1.0
CD1 A:PHE355 3.4 19.9 1.0
C1C A:HEM500 3.6 22.0 1.0
N A:GLY357 3.6 18.8 1.0
CE1 A:PHE355 3.7 17.4 1.0
CA A:SER356 3.8 22.3 1.0
O A:PHE355 3.8 24.0 1.0
O A:PRO336 3.8 22.1 1.0
NC A:HEM500 3.9 18.6 1.0
C2C A:HEM500 3.9 16.6 1.0
C A:SER356 3.9 20.7 1.0
N1 A:INE760 4.0 25.6 1.0
C8 A:INE760 4.0 21.8 1.0
C4C A:HEM500 4.0 16.2 1.0
C3C A:HEM500 4.1 15.6 1.0
CHC A:HEM500 4.1 18.1 1.0
N A:SER356 4.2 16.1 1.0
C A:PHE355 4.2 18.4 1.0
CG2 A:VAL338 4.3 22.3 1.0
CMC A:HEM500 4.4 20.0 1.0
CA A:GLY357 4.5 18.2 1.0
N A:VAL338 4.5 19.1 1.0
C A:PRO336 4.5 20.3 1.0
CG A:PHE355 4.7 17.5 1.0
C4B A:HEM500 4.7 19.2 1.0
O A:SER356 4.7 22.1 1.0
FE A:HEM500 4.8 18.4 1.0
CHD A:HEM500 4.8 17.8 1.0
CB A:VAL338 4.8 18.1 1.0
C5 A:INE760 4.8 22.4 1.0
CA A:ALA337 4.9 18.4 1.0
NB A:HEM500 4.9 18.7 1.0
CZ A:PHE355 5.0 18.9 1.0
CAC A:HEM500 5.0 17.1 1.0

Bromine binding site 2 out of 4 in 1d0c

Go back to Bromine Binding Sites List in 1d0c
Bromine binding site 2 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br766

b:59.5
occ:1.00
 BR A:INE766 0.0 59.5 1.0
C3 A:INE766 1.8 53.1 1.0
C9 A:INE766 2.8 38.4 1.0
N2 A:INE766 2.9 59.6 1.0
C4 A:INE766 3.4 42.6 1.0
O B:HOH1115 3.4 31.8 1.0
NH1 B:ARG367 3.6 20.3 1.0
CD2 B:TRP449 3.6 25.3 1.0
O1A B:HEM500 3.6 30.5 0.5
O B:HOH1166 3.7 38.1 1.0
CE2 B:TRP449 3.8 26.3 1.0
CE3 B:TRP449 3.8 34.4 1.0
C8 A:INE766 4.0 42.7 1.0
CZ A:PHE462 4.0 21.5 1.0
N1 A:INE766 4.0 47.3 1.0
CG B:TRP449 4.0 18.2 1.0
O B:ALA448 4.0 22.3 1.0
CZ3 B:TRP449 4.1 46.6 1.0
CZ2 B:TRP449 4.1 43.5 1.0
O2A B:HEM500 4.2 32.6 0.5
NE1 B:TRP449 4.2 29.5 1.0
CE2 A:PHE462 4.3 23.7 1.0
CH2 B:TRP449 4.3 41.7 1.0
CGA B:HEM500 4.3 28.4 0.5
CA B:TRP449 4.3 19.6 1.0
CD1 B:TRP449 4.3 22.6 1.0
CB B:TRP449 4.7 16.4 1.0
CZ B:ARG367 4.8 22.4 1.0
O B:HOH1087 4.8 58.8 1.0
C B:ALA448 4.8 26.2 1.0
C5 A:INE766 4.8 40.8 1.0
N B:TRP449 5.0 23.4 1.0

Bromine binding site 3 out of 4 in 1d0c

Go back to Bromine Binding Sites List in 1d0c
Bromine binding site 3 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br765

b:57.9
occ:1.00
 BR B:INE765 0.0 57.9 1.0
C3 B:INE765 1.8 45.3 1.0
C9 B:INE765 2.8 47.5 1.0
N2 B:INE765 2.9 41.3 1.0
C4 B:INE765 3.4 43.6 1.0
O A:HOH1111 3.4 34.6 1.0
CD2 A:TRP449 3.4 26.8 1.0
CE3 A:TRP449 3.6 36.5 1.0
NH1 A:ARG367 3.6 25.2 1.0
O A:HOH1020 3.6 32.0 1.0
CE2 A:TRP449 3.7 31.1 1.0
CG A:TRP449 3.9 16.9 1.0
CZ3 A:TRP449 3.9 48.1 1.0
C8 B:INE765 4.0 48.5 1.0
N1 B:INE765 4.0 43.5 1.0
O A:ALA448 4.0 21.9 1.0
CZ B:PHE462 4.1 22.9 1.0
CZ2 A:TRP449 4.1 45.7 1.0
CH2 A:TRP449 4.2 50.7 1.0
CA A:TRP449 4.2 22.8 1.0
NE1 A:TRP449 4.3 29.9 1.0
CE2 B:PHE462 4.3 24.6 1.0
CD1 A:TRP449 4.3 23.6 1.0
O A:HOH1089 4.4 45.2 1.0
CB A:TRP449 4.5 18.4 1.0
C A:ALA448 4.7 25.9 1.0
CZ A:ARG367 4.8 22.2 1.0
C5 B:INE765 4.8 44.6 1.0
N A:TRP449 4.9 20.2 1.0

Bromine binding site 4 out of 4 in 1d0c

Go back to Bromine Binding Sites List in 1d0c
Bromine binding site 4 out of 4 in the Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with 3- Bromo-7-Nitroindazole (H4B Free) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br761

b:25.6
occ:1.00
 BR B:INE761 0.0 25.6 1.0
C3 B:INE761 1.8 25.0 1.0
C9 B:INE761 2.9 23.2 1.0
N2 B:INE761 2.9 25.5 1.0
C4 B:INE761 3.4 29.4 1.0
CD1 B:PHE355 3.4 22.1 1.0
C1C B:HEM500 3.6 23.4 1.0
N B:GLY357 3.6 22.9 1.0
CE1 B:PHE355 3.7 19.7 1.0
CA B:SER356 3.7 24.2 1.0
O B:PRO336 3.7 25.2 1.0
O B:PHE355 3.8 21.7 1.0
NC B:HEM500 3.8 17.0 1.0
C B:SER356 3.9 25.9 1.0
C2C B:HEM500 3.9 21.4 1.0
C8 B:INE761 4.0 19.9 1.0
N1 B:INE761 4.0 25.1 1.0
CHC B:HEM500 4.1 23.0 1.0
C4C B:HEM500 4.1 19.9 1.0
C B:PHE355 4.1 20.3 1.0
N B:SER356 4.2 20.5 1.0
C3C B:HEM500 4.2 21.2 1.0
CG2 B:VAL338 4.2 23.6 1.0
N B:VAL338 4.5 17.8 1.0
CA B:GLY357 4.5 21.6 1.0
C B:PRO336 4.5 21.7 1.0
CMC B:HEM500 4.6 18.9 1.0
CG B:PHE355 4.6 21.1 1.0
C4B B:HEM500 4.7 18.2 1.0
O B:SER356 4.7 21.1 1.0
CHD B:HEM500 4.8 20.2 1.0
FE B:HEM500 4.8 18.7 1.0
C5 B:INE761 4.8 22.4 1.0
CB B:VAL338 4.8 21.5 1.0
NB B:HEM500 4.9 21.7 1.0
CZ B:PHE355 5.0 20.2 1.0
CB B:PRO336 5.0 20.9 1.0
CA B:ALA337 5.0 22.5 1.0
CB B:SER356 5.0 24.3 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: Wed Jul 10 16:21:24 2024

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