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Sodium in PDB 6sac: N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment

Enzymatic activity of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment

All present enzymatic activity of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment:
4.2.1.1;

Protein crystallography data

The structure of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment, PDB code: 6sac 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) 31.95 / 1.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.374, 41.286, 72.281, 90.00, 104.82, 90.00
R / Rfree (%) 12.6 / 14.2

Other elements in 6sac:

The structure of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment also contains other interesting chemical elements:

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

Sodium Binding Sites:

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

Sodium binding site 1 out of 2 in 6sac

Go back to Sodium Binding Sites List in 6sac
Sodium binding site 1 out of 2 in the N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na301

b:20.9
occ:0.66
O A:PRO83 2.3 12.7 1.0
O A:HOH519 2.4 22.5 0.7
O1 A:PG4307 2.4 17.8 0.7
O3 A:PG4307 2.4 18.1 0.7
O4 A:PG4307 2.5 20.3 0.7
O2 A:PG4307 2.6 16.5 0.7
O5 A:PG4307 2.7 22.2 0.7
C1 A:PG4307 3.2 17.3 0.7
C5 A:PG4307 3.2 19.1 0.7
C6 A:PG4307 3.3 19.8 0.7
C4 A:PG4307 3.3 17.9 0.7
C2 A:PG4307 3.3 16.8 0.7
C7 A:PG4307 3.4 21.0 0.7
C A:PRO83 3.4 10.9 1.0
C3 A:PG4307 3.4 17.3 0.7
C8 A:PG4307 3.5 21.6 0.7
HA A:PRO83 3.7 14.1 1.0
HB2 A:PRO83 3.8 15.1 1.0
CA A:PRO83 4.0 11.7 1.0
CB A:PRO83 4.4 12.6 1.0
N A:LEU84 4.5 9.6 0.6
N A:LEU84 4.5 10.2 0.4
HA A:LEU84 4.5 10.9 0.6
HA A:LEU84 4.5 11.9 0.4
HB3 A:ASP85 4.6 16.4 0.6
HB3 A:PRO83 4.7 15.1 1.0
CA A:LEU84 4.9 9.1 0.6
C A:LEU84 4.9 10.0 0.6
CA A:LEU84 4.9 9.9 0.4

Sodium binding site 2 out of 2 in 6sac

Go back to Sodium Binding Sites List in 6sac
Sodium binding site 2 out of 2 in the N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na302

b:17.6
occ:0.59
O A:HOH501 2.3 21.0 0.6
O A:ASP162 2.4 11.6 0.6
OD1 A:ASP165 2.4 17.9 0.6
O A:HOH424 2.5 21.1 0.6
O A:ASP162 2.5 12.3 0.4
O A:HOH556 2.6 20.8 0.6
HB2 A:ASP165 3.0 18.7 0.4
CG A:ASP165 3.1 17.7 0.6
HB2 A:ASP165 3.2 20.0 0.6
C A:ASP162 3.6 11.3 0.6
C A:ASP162 3.6 11.8 0.4
OD2 A:ASP165 3.7 18.4 0.4
CB A:ASP165 3.7 16.7 0.6
HA A:ASP162 3.9 14.4 0.4
OD2 A:ASP165 3.9 18.5 0.6
H A:ASP165 3.9 15.2 0.4
HA A:ASP162 3.9 13.8 0.6
H A:ASP165 3.9 16.0 0.6
CB A:ASP165 4.0 15.6 0.4
OD2 A:ASP162 4.1 13.4 0.6
CG A:ASP162 4.1 13.1 0.6
HB3 A:ASP162 4.1 15.9 0.4
OD1 A:ASP162 4.1 13.5 0.6
HA A:VAL163 4.2 12.5 1.0
CA A:ASP162 4.2 12.0 0.4
CG A:ASP165 4.3 17.5 0.4
CA A:ASP162 4.3 11.5 0.6
HB3 A:ASP165 4.3 20.0 0.6
HB3 A:ASP165 4.4 18.7 0.4
N A:VAL163 4.6 10.5 1.0
N A:ASP165 4.6 13.4 0.6
CB A:ASP162 4.7 13.2 0.4
N A:ASP165 4.7 12.7 0.4
O A:HOH430 4.7 39.2 1.0
CA A:VAL163 4.8 10.4 1.0
CB A:ASP162 4.8 12.4 0.6
CA A:ASP165 4.8 14.9 0.6
CA A:ASP165 4.9 13.6 0.4
OD1 A:ASP162 5.0 14.6 0.4
C A:VAL163 5.0 10.0 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 12:58:06 2020

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