Calcium in PDB 4p66: Electrostatics of Active Site Microenvironments of E. Coli Dhfr

All present enzymatic activity of Electrostatics of Active Site Microenvironments of E. Coli Dhfr:
1.5.1.3;

The structure of Electrostatics of Active Site Microenvironments of E. Coli Dhfr, PDB code: 4p66 was solved by C.T.Liu, J.P.Layfield, R.J.Stewart Iii, J.B.French, P.Hanoian, J.B.Asbury, S.Hammes-Schiffer, S.J.Benkovic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.411, 44.861, 98.428, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.9

The binding sites of Calcium atom in the Electrostatics of Active Site Microenvironments of E. Coli Dhfr (pdb code 4p66). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Electrostatics of Active Site Microenvironments of E. Coli Dhfr, PDB code: 4p66:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Electrostatics of Active Site Microenvironments of E. Coli Dhfr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Electrostatics of Active Site Microenvironments of E. Coli Dhfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:22.7 occ:1.00 O A:ASP116 2.3 20.0 1.0 O A:HOH333 2.5 27.2 1.0 O A:HOH337 2.6 22.7 1.0 ND1 A:HIS149 2.7 21.0 1.0 C A:ASP116 3.5 20.5 1.0 CE1 A:HIS149 3.6 23.8 1.0 CG A:HIS149 3.8 20.4 1.0 CB A:HIS149 4.0 19.4 1.0 CA A:ALA117 4.2 21.7 1.0 N A:ALA117 4.3 20.8 1.0 CA A:HIS149 4.3 19.4 1.0 CB A:ASP116 4.5 20.7 1.0 O A:SER148 4.6 23.1 1.0 CA A:ASP116 4.6 19.8 1.0 O A:HOH341 4.7 25.8 1.0 NE2 A:HIS149 4.8 23.7 1.0 CD2 A:HIS149 4.9 21.0 1.0

Calcium binding site 2 out of 2 in the Electrostatics of Active Site Microenvironments of E. Coli Dhfr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Electrostatics of Active Site Microenvironments of E. Coli Dhfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:42.4 occ:1.00 O A:HOH305 2.3 28.1 1.0 O A:HOH342 2.4 34.8 1.0 OE2 A:GLU129 4.5 31.4 1.0 CG A:PRO130 4.5 25.3 1.0 CD A:PRO130 4.5 24.9 1.0 O A:HOH382 4.6 38.1 1.0 OE1 A:GLU129 4.7 32.5 1.0 CD A:GLU129 5.0 31.0 1.0

C.T.Liu, J.P.Layfield, R.J.Stewart, J.B.French, P.Hanoian, J.B.Asbury, S.Hammes-Schiffer, S.J.Benkovic. Probing the Electrostatics of Active Site Microenvironments Along the Catalytic Cycle For Escherichia Coli Dihydrofolate Reductase. J.Am.Chem.Soc. V. 136 10349 2014.
ISSN: ESSN 1520-5126
PubMed: 24977791
DOI: 10.1021/JA5038947