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Chlorine in PDB 5f03: Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid

Enzymatic activity of Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid

All present enzymatic activity of Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid:
3.4.21.59;

Protein crystallography data

The structure of Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid, PDB code: 5f03 was solved by D.Banner, J.Benz, C.Joseph, A.Kuglstatter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.88 / 1.94
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.340, 78.340, 165.950, 90.00, 90.00, 120.00
R / Rfree (%) 15.5 / 20

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid (pdb code 5f03). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid, PDB code: 5f03:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5f03

Go back to Chlorine Binding Sites List in 5f03
Chlorine binding site 1 out of 2 in the Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:17.8
occ:1.00
 CL1 A:5TA301 0.0 17.8 1.0
C7 A:5TA301 1.8 19.2 1.0
N12 A:5TA301 2.7 16.9 1.0
C10 A:5TA301 2.8 19.4 1.0
C4 A:5TA301 3.1 20.6 1.0
CZ3 A:TRP215 3.7 6.6 1.0
C5 A:5TA301 3.9 20.0 1.0
C25 A:5TA301 3.9 20.2 1.0
CH2 A:TRP215 4.0 7.8 1.0
C27 A:5TA301 4.1 19.8 1.0
CG A:GLN98 4.4 9.6 1.0
C31 A:5TA301 4.6 18.4 1.0
O A:HOH720 4.6 40.2 1.0
CG2 A:ILE175 4.7 4.9 1.0
CE3 A:TRP215 4.8 5.8 1.0

Chlorine binding site 2 out of 2 in 5f03

Go back to Chlorine Binding Sites List in 5f03
Chlorine binding site 2 out of 2 in the Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tryptase B2 in Complex with 5-(3-Aminomethyl-Phenoxymethyl)-3-[3-(2- Chloro-Pyridin-3-Ylethynyl)-Phenyl]-Oxazolidin-2-One; Compound with Trifluoro-Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:15.7
occ:1.00
 CL1 B:5TA301 0.0 15.7 1.0
C7 B:5TA301 1.8 16.3 1.0
N12 B:5TA301 2.6 14.9 1.0
C10 B:5TA301 2.8 17.9 1.0
C4 B:5TA301 3.2 18.1 1.0
CZ3 B:TRP215 3.7 6.4 1.0
CH2 B:TRP215 3.9 4.8 1.0
C25 B:5TA301 3.9 16.6 1.0
C5 B:5TA301 3.9 17.2 1.0
C27 B:5TA301 4.1 16.9 1.0
CG2 B:ILE175 4.4 6.7 1.0
CG B:GLN98 4.5 9.4 1.0
C31 B:5TA301 4.5 15.6 1.0
CE3 B:TRP215 4.9 4.6 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Sat Dec 12 11:42:30 2020

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