Atomistry » Bromine » PDB 4i2a-4kk6 » 4k69
Atomistry »
  Bromine »
    PDB 4i2a-4kk6 »
      4k69 »

Bromine in PDB 4k69: Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid

Enzymatic activity of Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid

All present enzymatic activity of Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid:
3.4.21.39;

Protein crystallography data

The structure of Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid, PDB code: 4k69 was solved by B.K.Collins, A.K.Padyana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.26 / 1.50
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 74.365, 74.365, 49.474, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22.3

Other elements in 4k69:

The structure of Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid (pdb code 4k69). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid, PDB code: 4k69:

Bromine binding site 1 out of 1 in 4k69

Go back to Bromine Binding Sites List in 4k69
Bromine binding site 1 out of 1 in the Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-Bromo-2-Oxo-2,3-Dihydro-1H- Indol-4-Yl)Methyl]-2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl}Hexanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br304

b:30.2
occ:1.00
 BR1 A:1P9304 0.0 30.2 1.0
C16 A:1P9304 1.9 16.2 1.0
C18 A:1P9304 2.8 16.6 1.0
C15 A:1P9304 2.9 17.5 1.0
O A:HOH585 3.0 34.4 1.0
CE A:LYS192 3.6 28.2 1.0
NZ A:LYS192 3.7 33.0 1.0
CA A:SER218 3.8 17.2 0.6
CA A:SER218 3.9 17.2 0.4
O A:HOH630 4.0 31.1 1.0
CG A:LYS192 4.0 19.2 1.0
O A:ARG217 4.1 15.2 1.0
C19 A:1P9304 4.1 14.9 1.0
OG A:SER218 4.1 20.9 0.4
C14 A:1P9304 4.1 15.9 1.0
O A:GLY216 4.2 15.5 1.0
N A:SER218 4.2 16.8 0.6
N A:SER218 4.2 16.9 0.4
CE1 A:PHE191 4.2 18.1 1.0
C A:ARG217 4.3 16.0 1.0
CB A:SER218 4.3 20.1 0.6
CD A:LYS192 4.4 23.8 1.0
O7 A:1P9304 4.4 29.5 1.0
CB A:SER218 4.5 20.0 0.4
CZ A:PHE191 4.6 21.3 1.0
C24 A:1P9304 4.6 14.8 1.0
C A:SER218 4.9 18.8 0.4
CD1 A:PHE191 4.9 15.1 1.0
C A:SER218 4.9 18.8 0.6
O8 A:1P9304 4.9 33.4 1.0
C A:GLY216 4.9 13.2 1.0
O A:SER218 5.0 19.8 0.4

Reference:

S.J.Taylor, A.K.Padyana, A.Abeywardane, S.Liang, M.H.Hao, S.De Lombaert, J.Proudfoot, B.S.Farmer, X.Li, B.Collins, L.Martin, D.R.Albaugh, M.Hill-Drzewi, S.S.Pullen, H.Takahashi. Discovery of Potent, Selective Chymase Inhibitors Via Fragment Linking Strategies. J.Med.Chem. V. 56 4465 2013.
ISSN: ISSN 0022-2623
PubMed: 23659209
DOI: 10.1021/JM400138Z
Page generated: Mon Jul 7 06:55:23 2025

Last articles

Mg in 6LU1
Mg in 6LT4
Mg in 6LY7
Mg in 6LY6
Mg in 6LY3
Mg in 6LX1
Mg in 6LTW
Mg in 6LVW
Mg in 6LUH
Mg in 6LTS
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy