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Chlorine in PDB 2hvx: Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design

Enzymatic activity of Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design

All present enzymatic activity of Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design:
3.4.21.39;

Protein crystallography data

The structure of Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design, PDB code: 2hvx was solved by M.N.Greco, M.J.Hawkins, E.T.Powell, H.R.Almond, L.De Garavilla, Y.Wang, L.A.Minor, G.I.Wells, E.Di Cera, A.M.Cantwell, S.N.Savvides, B.P.Damiano, B.E.Maryanoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.60
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 73.940, 73.940, 49.450, 90.00, 90.00, 90.00
R / Rfree (%) 22.9 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design (pdb code 2hvx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design, PDB code: 2hvx:

Chlorine binding site 1 out of 1 in 2hvx

Go back to Chlorine Binding Sites List in 2hvx
Chlorine binding site 1 out of 1 in the Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase By Using Structure-Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:23.6
occ:1.00
CLR A:DRX500 0.0 23.6 1.0
CAQ A:DRX500 1.8 27.4 1.0
CG1 A:VAL213 2.5 18.9 1.0
CBB A:DRX500 2.8 31.6 1.0
CAP A:DRX500 2.8 29.0 1.0
CB A:ALA190 2.9 30.1 1.0
C A:ALA190 3.4 29.6 1.0
O A:ALA190 3.5 28.4 1.0
N A:PHE191 3.7 29.6 1.0
CA A:ALA190 3.7 30.2 1.0
CB A:VAL213 4.0 19.9 1.0
CBA A:DRX500 4.1 30.8 1.0
CAO A:DRX500 4.1 30.7 1.0
CA A:PHE191 4.2 31.3 1.0
CB A:ALA226 4.4 20.9 1.0
O A:PHE191 4.4 34.0 1.0
C A:PHE191 4.5 32.4 1.0
CG2 A:VAL213 4.5 19.4 1.0
N A:ALA190 4.6 30.7 1.0
CAZ A:DRX500 4.6 31.4 1.0
CZ A:PHE228 4.6 17.1 1.0
O A:TYR215 4.7 24.1 1.0
CA A:VAL213 4.7 20.9 1.0
CE1 A:PHE228 4.7 18.3 1.0
C A:TYR215 4.8 23.0 1.0
N A:SER214 4.8 20.8 1.0
CB A:ASP194 4.8 29.3 1.0
N A:TYR215 4.8 21.6 1.0
C A:VAL213 5.0 22.2 1.0
CA A:TYR215 5.0 22.9 1.0

Reference:

M.N.Greco, M.J.Hawkins, E.T.Powell, H.R.Almond, L.De Garavilla, J.Hall, L.K.Minor, Y.Wang, T.W.Corcoran, E.Di Cera, A.M.Cantwell, S.N.Savvides, B.P.Damiano, B.E.Maryanoff. Discovery of Potent, Selective, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase. J.Med.Chem. V. 50 1727 2007.
ISSN: ISSN 0022-2623
PubMed: 17361995
DOI: 10.1021/JM0700619
Page generated: Sat Jul 20 07:57:16 2024

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