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Sodium in PDB 6s9z: Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment

Enzymatic activity of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment

All present enzymatic activity of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment:
4.2.1.1;

Protein crystallography data

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.03 / 0.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.354, 41.280, 72.421, 90.00, 104.65, 90.00
R / Rfree (%) 11.9 / 13.7

Other elements in 6s9z:

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Mercury (Hg) 2 atoms
Zinc (Zn) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment (pdb code 6s9z). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 6s9z

Go back to Sodium Binding Sites List in 6s9z
Sodium binding site 1 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na303

b:25.6
occ:0.75
O A:HOH520 2.3 27.0 0.8
O A:PRO83 2.4 13.6 1.0
O5 A:PG4309 2.4 24.2 0.8
O3 A:PG4309 2.4 25.0 0.8
O2 A:PG4309 2.5 25.7 0.8
O1 A:PG4309 2.6 26.1 0.8
O4 A:PG4309 2.7 24.4 0.8
C8 A:PG4309 3.2 23.6 0.8
C2 A:PG4309 3.3 25.4 0.8
C3 A:PG4309 3.3 24.9 0.8
C5 A:PG4309 3.3 24.4 0.8
C4 A:PG4309 3.4 24.6 0.8
C6 A:PG4309 3.4 24.2 0.8
C7 A:PG4309 3.4 23.8 0.8
C1 A:PG4309 3.4 25.6 0.8
C A:PRO83 3.4 9.8 1.0
HA A:PRO83 3.7 12.7 1.0
HB2 A:PRO83 3.8 13.0 1.0
CA A:PRO83 4.0 10.6 1.0
CB A:PRO83 4.4 10.9 1.0
N A:LEU84 4.5 7.4 1.0
HA A:LEU84 4.5 9.4 1.0
HB3 A:ASP85 4.7 16.0 0.7
HB3 A:PRO83 4.7 13.0 1.0
CA A:LEU84 4.9 7.8 1.0

Sodium binding site 2 out of 2 in 6s9z

Go back to Sodium Binding Sites List in 6s9z
Sodium binding site 2 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na304

b:6.1
occ:0.62
OE1 A:GLN53 2.3 12.4 1.0
O A:HOH550 2.6 8.7 1.0
CD A:GLN53 3.5 12.2 1.0
HB3 A:GLN53 3.9 12.6 1.0
O A:HOH604 4.0 23.1 1.0
HA A:GLN53 4.0 10.1 1.0
HE22 A:GLN53 4.1 17.2 1.0
NE2 A:GLN53 4.3 14.4 1.0
CB A:GLN53 4.5 10.5 1.0
CG A:GLN53 4.5 12.0 1.0
O A:GLN53 4.6 7.6 1.0
CA A:GLN53 4.7 8.4 1.0
HG3 A:GLN53 4.7 14.4 1.0
O A:HOH459 4.8 13.0 1.0

Reference:

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518
Page generated: Tue Dec 15 12:58:03 2020

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