Atomistry » Chlorine » PDB 4mlb-4ms4 » 4mpx
Atomistry »
  Chlorine »
    PDB 4mlb-4ms4 »
      4mpx »

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: Sun Jul 21 20:06:58 2024

Last articles

Cl in 3T0W
Cl in 3SX4
Cl in 3T0L
Cl in 3T0M
Cl in 3SZ6
Cl in 3STG
Cl in 3SXS
Cl in 3SXR
Cl in 3SWW
Cl in 3SXQ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy