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Calcium in PDB 3rar: X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids

Enzymatic activity of X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids

All present enzymatic activity of X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids:
3.1.1.3;

Protein crystallography data

The structure of X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids, PDB code: 3rar was solved by P.Grochulski, R.Kazlauskas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.10 / 2.19
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 65.000, 97.500, 176.100, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.1

Calcium Binding Sites:

The binding sites of Calcium atom in the X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids (pdb code 3rar). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids, PDB code: 3rar:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3rar

Go back to Calcium Binding Sites List in 3rar
Calcium binding site 1 out of 2 in the X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca589

b:44.4
occ:1.00
 OD1 A:ASP260 2.8 22.6 1.0
O A:HOH682 2.9 28.9 1.0
OD2 A:ASP260 2.9 24.7 1.0
CG A:ASP260 3.2 22.5 1.0
ND2 A:ASN256 4.4 16.0 1.0
OE1 A:GLU168 4.5 34.3 1.0
NZ A:LYS274 4.7 29.0 1.0
OD2 A:ASP167 4.7 26.7 1.0
CB A:ASP260 4.7 22.5 1.0
CB A:ASN256 4.8 16.6 1.0
CG A:ASN256 4.9 16.2 1.0
O A:ASN256 4.9 20.6 1.0
OE2 A:GLU168 5.0 32.5 1.0

Calcium binding site 2 out of 2 in 3rar

Go back to Calcium Binding Sites List in 3rar
Calcium binding site 2 out of 2 in the X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of A Bound Phosphonate Transition State Analog and Enantioselectivity of Candida Rugosa Lipase Toward Chiral Carboxylic Acids within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca590

b:35.3
occ:0.50
 O A:GLY326 2.7 20.5 1.0
O A:HOH538 2.8 18.2 1.0
C A:GLY326 3.7 23.0 1.0
CA A:GLY326 4.3 22.7 1.0
O A:HOH596 4.6 31.2 1.0
N A:LYS327 4.7 24.0 1.0
CA A:LYS327 4.9 25.1 1.0
O A:TYR328 4.9 21.2 1.0

Reference:

I.J.Colton, D.T.Yin, P.Grochulski, R.J.Kazlauskas. Insights Into the Molecular Basis of Chiral Acid Recognition By Candida Rugosa Lipase From An X-Ray Crystal Structure of A Bound Phosphonate Transition State Analog Adv.Synth.Catal. V. 353 2529 2011.
ISSN: ISSN 1615-4150
DOI: 10.1002/ADSC.201100459
Page generated: Tue Jul 8 16:13:47 2025

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