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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: Wed Jul 10 21:44:26 2024

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