Calcium in PDB 8est: Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin

Enzymatic activity of Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin

All present enzymatic activity of Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin:
3.4.21.36;

Protein crystallography data

The structure of Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin, PDB code: 8est was solved by R.Radhakrishnan, J.C.Powers, E.F.Meyerjunior, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.620, 58.260, 75.240, 90.00, 90.00, 90.00
R / Rfree (%) 17 / n/a

Other elements in 8est:

The structure of Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin (pdb code 8est). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin, PDB code: 8est:

Calcium binding site 1 out of 1 in 8est

Go back to Calcium Binding Sites List in 8est
Calcium binding site 1 out of 1 in the Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4- Chloro-3-Ethoxy-7-Guanidino-Isocoumarin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca248

b:28.9
occ:1.00
O E:GLN75 2.3 18.8 1.0
OE2 E:GLU80 2.3 7.6 1.0
OE1 E:GLU70 2.4 12.1 1.0
O E:ASN72 2.4 12.2 1.0
O E:HOH327 2.4 30.2 1.0
OD1 E:ASN77 2.4 16.2 1.0
CD E:GLU80 3.2 10.9 1.0
CG E:ASN77 3.3 11.4 1.0
CD E:GLU70 3.5 20.5 1.0
C E:GLN75 3.5 27.2 1.0
C E:ASN72 3.6 14.6 1.0
N E:ASN77 3.6 19.5 1.0
CG E:GLU80 3.7 4.9 1.0
OE2 E:GLU70 3.8 18.4 1.0
CB E:ASN77 4.0 10.3 1.0
N E:ASN72 4.0 14.5 1.0
ND2 E:ASN77 4.2 11.9 1.0
CA E:ASN76 4.2 20.6 1.0
CA E:ASN72 4.2 13.2 1.0
OE1 E:GLU80 4.3 13.0 1.0
N E:ASN76 4.3 17.2 1.0
C E:ASN76 4.4 15.9 1.0
CA E:ASN77 4.4 17.2 1.0
N E:GLN75 4.4 19.0 1.0
CB E:ASN72 4.5 8.0 1.0
CA E:GLN75 4.6 19.2 1.0
N E:LEU73 4.6 13.7 1.0
N E:HIS71 4.6 8.1 1.0
C E:LEU73 4.7 21.1 1.0
CG E:GLU70 4.7 8.8 1.0
OH E:TYR82 4.7 21.3 1.0
CA E:LEU73 4.8 13.2 1.0
O E:LEU73 5.0 21.0 1.0
CA E:GLU70 5.0 6.7 1.0

Reference:

J.C.Powers, J.Oleksyszyn, S.L.Narasimhan, C.M.Kam. Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4-Chloro-3-Ethoxy-7-Guanidinoisocoumarin. Biochemistry V. 29 3108 1990.
ISSN: ISSN 0006-2960
PubMed: 2337582
DOI: 10.1021/BI00464A030
Page generated: Sat Dec 12 08:08:12 2020

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