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Chlorine in PDB 4ugr: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4ugr 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) 37.98 / 2.09
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.340, 95.220, 63.000, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 21.2

Other elements in 4ugr:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide also contains other interesting chemical elements:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide (pdb code 4ugr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4ugr:

Chlorine binding site 1 out of 1 in 4ugr

Go back to Chlorine Binding Sites List in 4ugr
Chlorine binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide


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 N-(3-(((2S,4S)-4-((3-((C-Thiophen-2-Ylcarbonimidoyl)Amino)Phenyl) Methoxy)Pyrrolidin-2-Yl)Methoxymethyl)Phenyl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:9.5
occ:1.00
 OH A:TYR239 2.9 2.9 1.0
O A:HOH2246 3.2 9.2 1.0
ND2 A:ASN248 3.2 4.1 1.0
NH1 A:ARG132 3.3 8.5 0.5
NE2 A:GLN129 3.3 3.3 1.0
CE1 A:TYR239 3.5 0.4 1.0
CZ A:TYR239 3.6 0.6 1.0
NH2 A:ARG132 3.9 12.2 0.5
OD1 A:ASN248 4.0 3.8 1.0
CZ A:ARG132 4.0 10.0 0.5
CG A:ASN248 4.0 3.0 1.0
OH A:TYR213 4.0 0.9 1.0
OE1 A:GLN129 4.2 3.7 1.0
CD A:GLN129 4.2 4.3 1.0
C30 A:6E5904 4.4 5.4 1.0
C37 A:6E5904 4.5 10.8 1.0
OE1 A:GLU243 4.6 4.8 1.0
O A:HOH2152 4.6 21.6 1.0
O A:HOH2245 4.7 5.9 1.0
CD1 A:TYR239 4.8 1.7 1.0
NE1 A:TRP212 4.9 1.5 1.0
C35 A:6E5904 5.0 7.9 1.0

Reference:

J.K.Holden, D.Dejam, M.C.Lewis, H.Huang, S.Kang, Q.Jing, F.Xue, R.B.Silverman, T.L.Poulos. Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase. Biochemistry V. 54 4075 2015.
ISSN: ISSN 0006-2960
PubMed: 26062720
DOI: 10.1021/ACS.BIOCHEM.5B00431
Page generated: Fri Jul 26 02:18:04 2024

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