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Chlorine in PDB 4mpw: Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzofuran-3,5-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-Benzofuran-3,5-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-Benzofuran-3,5-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-Benzofuran-3,5-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone), PDB code: 4mpw 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) 42.67 / 1.95
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.087, 78.087, 164.980, 90.00, 90.00, 120.00
R / Rfree (%) 16.4 / 20.6

Other elements in 4mpw:

The structure of Human Beta-Tryptase Co-Crystal Structure with [(1,1,3,3- Tetramethyldisiloxane-1,3-Diyl)Di-1-Benzofuran-3,5-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-Benzofuran-3,5-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) (pdb code 4mpw). 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-Benzofuran-3,5-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone), PDB code: 4mpw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4mpw

Go back to Chlorine Binding Sites List in 4mpw
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-Benzofuran-3,5-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-Benzofuran-3,5-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:41.0
occ:1.00
N A:TRP42 3.1 18.5 1.0
CE3 A:TRP42 3.6 20.4 1.0
CH2 A:TRP44 3.8 18.5 1.0
CA A:LYS41 3.8 22.2 1.0
CD A:LYS41 3.8 38.6 1.0
NE1 A:TRP236 4.0 32.7 1.0
C A:LYS41 4.0 18.8 1.0
CD A:PRO43 4.0 18.5 1.0
CZ3 A:TRP42 4.0 21.5 1.0
CA A:TRP42 4.0 18.9 1.0
CB A:LYS41 4.1 25.0 1.0
CZ2 A:TRP44 4.1 16.9 1.0
CD1 A:TRP236 4.2 32.6 1.0
CD2 A:TRP42 4.2 20.5 1.0
CE2 A:TRP236 4.5 31.7 1.0
CZ3 A:TRP44 4.5 18.5 1.0
CG A:LYS41 4.6 30.8 1.0
O A:SER40 4.7 30.9 1.0
CE A:LYS41 4.7 46.5 1.0
CH2 A:TRP42 4.8 21.6 1.0
CG A:TRP42 4.8 19.0 1.0
O A:HOH589 4.9 50.9 1.0
CG A:TRP236 4.9 29.2 1.0
CE2 A:TRP42 5.0 20.0 1.0
N A:PRO43 5.0 16.9 1.0
CD2 A:TRP236 5.0 29.1 1.0

Chlorine binding site 2 out of 2 in 4mpw

Go back to Chlorine Binding Sites List in 4mpw
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-Benzofuran-3,5-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-Benzofuran-3,5-Diyl]Bis({4-[3- (Aminomethyl)Phenyl]Piperidin-1-Yl}Methanone) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:40.4
occ:1.00
O B:HOH557 2.6 41.3 1.0
N B:TRP42 3.3 21.2 1.0
CH2 B:TRP44 3.6 19.9 1.0
CE3 B:TRP42 3.6 18.6 1.0
CZ3 B:TRP42 3.9 19.3 1.0
CD B:PRO43 3.9 23.9 1.0
CA B:LYS41 4.0 24.7 1.0
CZ2 B:TRP44 4.0 20.1 1.0
CD B:LYS41 4.1 33.7 1.0
CA B:TRP42 4.1 21.4 1.0
C B:LYS41 4.1 24.5 1.0
NE1 B:TRP236 4.1 38.9 1.0
CZ3 B:TRP44 4.3 20.0 1.0
CB B:LYS41 4.3 28.3 1.0
CD2 B:TRP42 4.4 17.3 1.0
CD1 B:TRP236 4.4 34.5 1.0
CE2 B:TRP236 4.5 33.9 1.0
CH2 B:TRP42 4.7 19.8 1.0
O B:SER40 4.8 35.6 1.0
CG B:TRP236 4.8 33.2 1.0
O B:HOH558 4.9 39.4 1.0
CD2 B:TRP236 4.9 31.5 1.0
CG B:LYS41 4.9 29.8 1.0
N B:PRO43 4.9 22.3 1.0
CZ2 B:TRP236 4.9 33.9 1.0
CG B:TRP42 5.0 17.0 1.0
CE2 B:TRP44 5.0 18.8 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: Sun Jul 21 20:06:49 2024

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