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Chlorine in PDB 4mpx: Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone)

Enzymatic activity of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone)

All present enzymatic activity of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone):
3.4.21.59;

Protein crystallography data

The structure of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone), PDB code: 4mpx was solved by A.White, A.J.Stein, R.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.78 / 2.00
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.310, 78.310, 165.722, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 23.3

Other elements in 4mpx:

The structure of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) also contains other interesting chemical elements:

Silicon (Si) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) (pdb code 4mpx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone), PDB code: 4mpx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4mpx

Go back to Chlorine Binding Sites List in 4mpx
Chlorine binding site 1 out of 2 in the Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:52.9
occ:1.00
N A:LYS179 3.1 28.6 1.0
OE1 A:GLN35 3.2 73.2 1.0
O A:HOH511 3.4 49.0 1.0
NH2 A:ARG217 3.5 56.6 1.0
CA A:VAL178 3.7 27.6 1.0
CB A:LYS179 3.8 30.1 1.0
C A:VAL178 3.9 30.6 1.0
CA A:LYS179 4.0 28.0 1.0
NE1 A:TRP156 4.1 36.1 1.0
CG2 A:VAL178 4.2 30.1 1.0
CA A:GLY34 4.2 41.4 1.0
CD A:GLN35 4.2 60.9 1.0
NE2 A:GLN35 4.5 63.6 1.0
CB A:VAL178 4.5 27.8 1.0
O A:GLN177 4.6 25.0 1.0
CD1 A:TRP156 4.7 31.7 1.0
N A:VAL178 4.7 27.3 1.0
CZ A:ARG217 4.7 50.3 1.0
O A:LYS179 4.9 30.7 1.0
C A:GLN177 5.0 28.4 1.0

Chlorine binding site 2 out of 2 in 4mpx

Go back to Chlorine Binding Sites List in 4mpx
Chlorine binding site 2 out of 2 in the Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzothiene-4,2-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:58.2
occ:1.00
O B:HOH469 3.4 39.1 1.0
O B:HOH515 3.5 43.3 1.0
N B:ASN185 3.6 26.9 1.0
NH1 B:ARG259 3.9 47.7 1.0
CG B:GLU184 4.0 40.6 1.0
CB B:ASN185 4.1 30.6 1.0
CA B:GLU184 4.2 32.2 1.0
OD1 B:ASN185 4.3 37.1 1.0
C B:GLU184 4.4 28.7 1.0
CG B:ASN185 4.4 29.2 1.0
CA B:ASN185 4.5 26.2 1.0
CB B:GLU184 4.6 35.6 1.0
CZ B:ARG259 4.7 45.3 1.0
NH2 B:ARG259 5.0 49.3 1.0

Reference:

S.F.Giardina, M.Pingle, K.W.Foreman, D.S.Werner, D.E.Bergstrom, F.Barany, L.D.Arnold. Target-Directed Self-Assembly of Homodimeric Drugs To Be Published.
Page generated: Sat Dec 12 10:56:30 2020

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