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Calcium in PDB 3kfy: Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr

Enzymatic activity of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr

All present enzymatic activity of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr:
1.5.1.3;

Protein crystallography data

The structure of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr, PDB code: 3kfy was solved by E.J.Collins, A.L.Lee, M.J.Carroll, A.V.Gromova, K.R.Miller, S.F.Singleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.63 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.230, 44.890, 98.010, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.3

Other elements in 3kfy:

The structure of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr (pdb code 3kfy). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr, PDB code: 3kfy:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3kfy

Go back to Calcium Binding Sites List in 3kfy
Calcium binding site 1 out of 3 in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1163

b:26.3
occ:1.00
 O A:HOH209 2.3 14.2 1.0
O A:ASP116 2.4 14.9 1.0
ND1 A:HIS149 2.6 20.7 1.0
O A:HOH222 2.7 20.2 1.0
CE1 A:HIS149 3.4 20.5 1.0
C A:ASP116 3.6 16.8 1.0
CG A:HIS149 3.8 19.8 1.0
CB A:HIS149 4.2 17.3 1.0
CA A:ALA117 4.2 16.9 1.0
N A:ALA117 4.3 16.1 1.0
CA A:HIS149 4.3 16.1 1.0
O A:SER148 4.5 22.9 1.0
NE2 A:HIS149 4.6 21.1 1.0
O A:HOH261 4.6 26.3 1.0
CB A:ASP116 4.7 12.5 1.0
CA A:ASP116 4.7 10.5 1.0
CD2 A:HIS149 4.8 21.3 1.0
CB A:ALA117 4.9 17.7 1.0
N A:SER150 5.0 15.0 1.0

Calcium binding site 2 out of 3 in 3kfy

Go back to Calcium Binding Sites List in 3kfy
Calcium binding site 2 out of 3 in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1164

b:55.9
occ:1.00
 CA A:GLY56 3.6 21.9 1.0
N A:GLY56 3.8 21.3 1.0
C A:PRO55 4.6 23.2 1.0
CB A:PRO55 4.9 21.0 1.0
C A:GLY56 5.0 26.7 1.0

Calcium binding site 3 out of 3 in 3kfy

Go back to Calcium Binding Sites List in 3kfy
Calcium binding site 3 out of 3 in the Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1165

b:90.0
occ:1.00
 O A:HOH192 2.5 29.1 1.0
O A:HOH161 2.8 23.6 1.0
O A:HOH269 3.0 31.9 1.0
O A:HOH264 3.0 33.4 1.0
NH1 A:ARG158 3.5 16.7 1.0
CZ A:ARG158 4.3 33.2 1.0
NH2 A:ARG158 4.3 20.5 1.0
CA A:PRO105 4.6 13.7 1.0
OD2 A:ASP132 4.6 24.6 1.0
O A:HOH174 4.7 21.8 1.0
CB A:PRO105 4.8 14.8 1.0
O A:PRO105 4.9 19.0 1.0
O A:HOH166 4.9 5.5 1.0

Reference:

E.J.Collins, A.L.Lee, M.J.Carroll, A.V.Gromova, K.R.Miller, S.F.Singleton. Dynamic Switching and Partial Occupancies of A Small Molecule Inhibitor Complex of Dhfr To Be Published.
Page generated: Tue Jul 8 13:48:29 2025

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