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Calcium in PDB 1qgf: Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One

Enzymatic activity of Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One

All present enzymatic activity of Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One:
3.4.21.36;

Protein crystallography data

The structure of Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One, PDB code: 1qgf was solved by R.C.Wilmouth, S.Kassamally, N.J.Westwood, R.J.Sheppard, T.D.W.Claridge, P.A.Wright, G.J.Pritchard, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.80 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.220, 57.630, 74.480, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21

Calcium Binding Sites:

The binding sites of Calcium atom in the Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One (pdb code 1qgf). 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 Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One, PDB code: 1qgf:

Calcium binding site 1 out of 1 in 1qgf

Go back to Calcium Binding Sites List in 1qgf
Calcium binding site 1 out of 1 in the Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Porcine Pancreatic Elastase Complexed with (3R, 4S)N-Para- Toluenesulphonyl-3-Ethyl-4-(Carboxylic Acid)Pyrrolidin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca260

b:15.1
occ:1.00
 OE1 A:GLU70 2.3 14.6 1.0
O A:ASN72 2.3 13.4 1.0
OD1 A:ASN77 2.3 14.3 1.0
O A:GLN75 2.4 16.8 1.0
OE2 A:GLU80 2.4 11.0 1.0
O A:HOH340 2.4 24.9 1.0
OE2 A:GLU70 2.8 19.6 1.0
CD A:GLU70 2.9 13.8 1.0
CG A:ASN77 3.4 15.9 1.0
CD A:GLU80 3.4 11.3 1.0
C A:ASN72 3.4 10.7 1.0
C A:GLN75 3.6 18.9 1.0
N A:ASN77 3.8 14.9 1.0
CG A:GLU80 3.9 11.5 1.0
N A:ASN72 3.9 9.6 1.0
CB A:ASN77 4.0 13.6 1.0
CA A:ASN72 4.2 9.4 1.0
CA A:ASN76 4.3 17.6 1.0
CG A:GLU70 4.4 12.2 1.0
N A:GLN75 4.4 16.9 1.0
N A:ASN76 4.4 17.8 1.0
C A:ASN76 4.4 18.9 1.0
N A:LEU73 4.4 10.9 1.0
ND2 A:ASN77 4.5 13.1 1.0
OE1 A:GLU80 4.5 13.3 1.0
CB A:ASN72 4.5 12.2 1.0
CA A:LEU73 4.5 12.0 1.0
CA A:ASN77 4.6 15.9 1.0
CA A:GLN75 4.6 19.9 1.0
N A:HIS71 4.6 10.1 1.0
O A:HOH416 4.7 31.6 1.0
C A:LEU73 4.7 14.1 1.0
O A:HOH334 4.9 18.3 1.0

Reference:

R.C.Wilmouth, S.Kassamally, N.J.Westwood, R.J.Sheppard, T.D.Claridge, R.T.Aplin, P.A.Wright, G.J.Pritchard, C.J.Schofield. Mechanistic Insights Into the Inhibition of Serine Proteases By Monocyclic Lactams. Biochemistry V. 38 7989 1999.
ISSN: ISSN 0006-2960
PubMed: 10387042
DOI: 10.1021/BI990098Y
Page generated: Sat Dec 12 03:16:22 2020

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