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Chlorine in PDB 4d3k: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine):
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 4d3k was solved by J.K.Holden, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.435 / 2.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.973, 94.550, 125.123, 90.00, 90.00, 90.00
R / Rfree (%) 17.18 / 19.87

Other elements in 4d3k:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 4d3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 4d3k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4d3k

Go back to Chlorine Binding Sites List in 4d3k
Chlorine binding site 1 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:21.4
occ:1.00
 OH A:TYR239 3.0 15.2 1.0
O A:HOH2141 3.2 24.2 1.0
O A:HOH2240 3.3 25.2 1.0
NE2 A:GLN129 3.3 19.1 1.0
ND2 A:ASN248 3.3 16.1 1.0
NH1 A:ARG132 3.5 25.9 1.0
CE1 A:TYR239 3.5 15.5 1.0
CZ A:TYR239 3.7 14.7 1.0
OD1 A:ASN248 3.9 18.0 1.0
OH A:TYR213 3.9 15.8 1.0
CG A:ASN248 4.0 19.4 1.0
CD A:GLN129 4.2 21.2 1.0
OE1 A:GLN129 4.2 19.1 1.0
O A:HOH2137 4.4 45.0 1.0
CZ A:ARG132 4.5 28.5 1.0
O A:HOH2239 4.7 32.8 1.0
CD1 A:TYR239 4.8 15.1 1.0
NH2 A:ARG132 4.9 29.1 1.0
NE1 A:TRP212 4.9 15.4 1.0
CZ A:TYR213 5.0 16.5 1.0

Chlorine binding site 2 out of 2 in 4d3k

Go back to Chlorine Binding Sites List in 4d3k
Chlorine binding site 2 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis( Ethane-2,1-Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl903

b:22.1
occ:1.00
 OH B:TYR239 3.0 14.4 1.0
O B:HOH2143 3.0 26.5 1.0
NE2 B:GLN129 3.3 17.1 1.0
O B:HOH2230 3.3 28.3 1.0
ND2 B:ASN248 3.3 18.7 1.0
NH1 B:ARG132 3.4 26.8 1.0
CE1 B:TYR239 3.6 14.9 1.0
CZ B:TYR239 3.7 14.6 1.0
OD1 B:ASN248 3.9 17.8 1.0
OH B:TYR213 4.0 17.2 1.0
CG B:ASN248 4.0 18.3 1.0
CD B:GLN129 4.2 19.1 1.0
OE1 B:GLN129 4.2 19.6 1.0
O B:HOH2139 4.4 42.4 1.0
CZ B:ARG132 4.4 30.6 1.0
O B:HOH2229 4.6 32.7 1.0
NH2 B:ARG132 4.7 32.1 1.0
CD1 B:TYR239 4.8 14.4 1.0
NE1 B:TRP212 4.9 15.8 1.0
CZ B:TYR213 5.0 17.7 1.0

Reference:

J.K.Holden, S.Kang, S.A.Hollingsworth, H.Li, N.Lim, S.Chen, H.Huang, F.Xue, W.Tang, R.B.Silverman, T.L.Poulos. Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 58 994 2015.
ISSN: ISSN 0022-2623
PubMed: 25522110
DOI: 10.1021/JM501723P
Page generated: Sun Jul 21 11:44:42 2024

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