Atomistry » Zinc » PDB 4k5d-4k9b » 4k69
Atomistry »
  Zinc »
    PDB 4k5d-4k9b »
      4k69 »

Zinc 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:

Bromine (Br) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where 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:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4k69

Go back to Zinc Binding Sites List in 4k69
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn301

b:17.1
occ:1.00
 NE2 A:HIS25 2.1 12.4 1.0
OE1 A:GLU78 2.1 18.7 1.0
O A:HOH627 2.5 34.5 1.0
CD A:GLU78 2.9 18.7 1.0
OE2 A:GLU78 3.0 20.1 1.0
CE1 A:HIS25 3.1 15.0 1.0
CD2 A:HIS25 3.1 15.1 1.0
OG1 A:THR79A 4.0 12.4 1.0
CG2 A:THR79A 4.1 14.4 1.0
ND1 A:HIS25 4.2 14.5 1.0
CG A:HIS25 4.2 14.2 1.0
CG A:GLU78 4.3 16.4 1.0
O A:HOH614 4.5 21.4 1.0
CB A:THR79A 4.7 12.0 1.0
CB A:GLU78 4.8 17.7 1.0
CB A:PRO24 4.8 18.5 1.0

Zinc binding site 2 out of 2 in 4k69

Go back to Zinc Binding Sites List in 4k69
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn binding site number 2 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:Zn302

b:33.1
occ:1.00
 NE2 A:HIS233 2.4 26.9 1.0
O A:HOH593 2.6 38.0 1.0
CE1 A:HIS101 3.0 27.1 1.0
CD2 A:HIS233 3.2 22.8 1.0
ND1 A:HIS101 3.4 29.9 1.0
CE1 A:HIS233 3.4 23.3 1.0
O A:HOH448 3.6 31.0 1.0
NZ A:LYS93 3.9 40.1 1.0
NE2 A:HIS101 4.1 28.0 1.0
CD A:LYS93 4.2 29.3 1.0
CD2 A:LEU179 4.3 20.3 1.0
CG A:HIS233 4.4 23.6 1.0
CE1 A:TYR234 4.5 21.6 1.0
ND1 A:HIS233 4.5 24.1 1.0
CG A:HIS101 4.6 22.2 1.0
CE A:LYS93 4.6 37.4 1.0
OH A:TYR234 4.7 24.6 1.0
CE1 A:HIS91 4.7 19.7 1.0
CZ A:TYR234 4.8 20.3 1.0
NE2 A:HIS91 4.9 21.6 1.0
CD2 A:HIS101 4.9 26.1 1.0

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 Aug 20 19:25:52 2025

Last articles

Zn in 5C0K
Zn in 5BZ0
Zn in 5BWZ
Zn in 5BYI
Zn in 5BWK
Zn in 5BWO
Zn in 5BWN
Zn in 5BWL
Zn in 5BUO
Zn in 5BVR
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy