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Mercury 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:

Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Mercury Binding Sites:

The binding sites of Mercury 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 Mercury atom.
In total 2 binding sites of Mercury where determined in the N-Terminal Expression Tag Remainder of Human Carbonic Anhydrase II Covalently Modified By Fragment, PDB code: 6sac:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 6sac

Go back to Mercury Binding Sites List in 6sac
Mercury 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 Mercury with other atoms in the Hg 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:Hg304

b:6.1
occ:0.11
HG A:BE7306 1.0 9.5 0.5
SG A:CYS206 1.6 8.1 0.5
HB3 A:CYS206 1.7 9.2 0.3
HB3 A:CYS206 1.9 10.2 0.1
O A:VAL135 2.2 12.8 0.4
CB A:CYS206 2.5 8.5 0.1
SG A:CYS206 2.6 9.2 0.1
CB A:CYS206 2.7 7.6 0.3
CB A:CYS206 2.9 7.4 0.5
HB3 A:LEU204 3.1 12.2 1.0
H A:GLN137 3.1 10.9 0.6
HB2 A:CYS206 3.2 9.2 0.3
O A:VAL135 3.2 9.3 0.6
C A:VAL135 3.2 12.5 0.4
HB3 A:CYS206 3.2 8.9 0.5
O A:GLN137 3.2 8.0 0.6
C5 A:BE7306 3.2 9.9 0.5
HA A:CYS206 3.3 7.2 0.5
HB2 A:CYS206 3.3 10.2 0.1
HA A:CYS206 3.4 7.9 0.3
H A:GLN137 3.4 12.1 0.4
O A:GLN137 3.4 8.1 0.4
HA A:VAL135 3.4 11.0 0.6
CA A:CYS206 3.5 6.6 0.3
CA A:CYS206 3.5 6.0 0.5
CA A:CYS206 3.5 7.5 0.1
C A:VAL135 3.5 9.0 0.6
N A:CYS206 3.6 7.1 0.1
HA A:CYS206 3.6 8.9 0.1
N A:GLN137 3.6 9.1 0.6
N A:GLN137 3.6 10.1 0.4
N A:CYS206 3.6 6.0 0.5
HA A:GLN136 3.6 15.1 0.4
N A:CYS206 3.6 6.4 0.3
HB2 A:CYS206 3.7 8.9 0.5
SG A:CYS206 3.7 7.9 0.3
C A:GLU205 3.7 6.7 1.0
HG A:CYS206 3.7 9.4 0.3
HA A:VAL135 3.8 14.0 0.4
C A:GLN136 3.8 11.8 0.4
H A:GLU205 3.8 8.8 1.0
O A:HOH521 3.8 18.3 1.0
O A:GLU205 3.8 8.3 1.0
C A:GLN137 3.9 8.0 0.6
HA A:GLN136 3.9 13.0 0.6
N A:GLN136 3.9 12.6 0.4
C A:GLN137 3.9 8.5 0.4
H A:CYS206 3.9 8.5 0.1
CA A:GLN136 4.0 12.6 0.4
C6 A:BE7306 4.0 12.2 0.5
N A:GLU205 4.0 7.3 1.0
CB A:LEU204 4.0 10.1 1.0
CA A:VAL135 4.0 9.1 0.6
H A:CYS206 4.1 7.2 0.5
CA A:VAL135 4.1 11.6 0.4
H A:CYS206 4.1 7.7 0.3
N A:GLN136 4.1 10.1 0.6
C4 A:BE7306 4.1 11.4 0.5
C A:GLN136 4.2 10.3 0.6
HB2 A:LEU204 4.2 12.2 1.0
HB A:VAL135 4.2 10.5 0.6
CA A:GLN136 4.3 10.8 0.6
HD13 A:LEU204 4.3 17.1 1.0
HA A:PRO138 4.3 11.5 1.0
CA A:GLN137 4.4 8.8 0.6
C A:LEU204 4.4 7.2 1.0
CA A:GLN137 4.4 9.3 0.4
HB A:VAL135 4.4 14.6 0.4
O A:GLN136 4.5 12.9 0.4
CA A:GLU205 4.5 6.9 1.0
HD22 A:LEU204 4.5 18.5 1.0
O A:ALA134 4.6 8.8 1.0
H A:GLN136 4.7 15.1 0.4
CB A:VAL135 4.7 8.7 0.6
CA A:LEU204 4.7 8.1 1.0
H A:GLN136 4.8 12.1 0.6
N A:PRO138 4.8 8.9 1.0
HA A:GLN137 4.8 11.2 0.4
HA A:GLN137 4.8 10.5 0.6
CB A:VAL135 4.9 12.2 0.4
C A:CYS206 4.9 7.1 0.1
HA A:LEU204 4.9 9.7 1.0
C A:CYS206 4.9 6.6 0.3
O A:LEU204 4.9 7.0 1.0
C A:CYS206 4.9 6.2 0.5
CG A:LEU204 5.0 13.3 1.0

Mercury binding site 2 out of 2 in 6sac

Go back to Mercury Binding Sites List in 6sac
Mercury 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 Mercury with other atoms in the Hg 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:Hg306

b:9.5
occ:0.52
HG A:BE7306 0.0 9.5 0.5
HG A:HG304 1.0 6.1 0.1
HB3 A:CYS206 2.0 10.2 0.1
HB3 A:CYS206 2.2 9.2 0.3
C5 A:BE7306 2.2 9.9 0.5
SG A:CYS206 2.4 8.1 0.5
CB A:CYS206 2.8 8.5 0.1
O A:GLN137 2.9 8.0 0.6
HA A:CYS206 3.0 7.2 0.5
CB A:CYS206 3.1 7.6 0.3
O A:GLN137 3.1 8.1 0.4
HA A:CYS206 3.1 7.9 0.3
C4 A:BE7306 3.1 11.4 0.5
O A:VAL135 3.2 12.8 0.4
C6 A:BE7306 3.2 12.2 0.5
O A:GLU205 3.2 8.3 1.0
H A:GLN137 3.3 10.9 0.6
HA A:CYS206 3.3 8.9 0.1
CB A:CYS206 3.3 7.4 0.5
C A:GLN137 3.4 8.0 0.6
SG A:CYS206 3.4 9.2 0.1
C A:GLU205 3.4 6.7 1.0
CA A:CYS206 3.4 7.5 0.1
C A:GLN137 3.4 8.5 0.4
CA A:CYS206 3.4 6.6 0.3
CA A:CYS206 3.5 6.0 0.5
HB2 A:CYS206 3.5 9.2 0.3
HA A:PRO138 3.5 11.5 1.0
HB3 A:CYS206 3.5 8.9 0.5
N A:CYS206 3.5 7.1 0.1
N A:GLN137 3.6 9.1 0.6
H A:GLN137 3.6 12.1 0.4
N A:GLN137 3.6 10.1 0.4
N A:CYS206 3.6 6.0 0.5
N A:CYS206 3.6 6.4 0.3
HB2 A:CYS206 3.6 10.2 0.1
O A:HOH521 3.7 18.3 1.0
C A:GLN136 3.8 11.8 0.4
H A:GLU205 3.8 8.8 1.0
HB3 A:LEU204 3.8 12.2 1.0
C A:VAL135 4.0 12.5 0.4
O A:VAL135 4.0 9.3 0.6
HA A:GLN136 4.0 15.1 0.4
CA A:GLN137 4.0 8.8 0.6
N A:PRO138 4.0 8.9 1.0
CA A:GLN137 4.0 9.3 0.4
N A:GLU205 4.1 7.3 1.0
H A:CYS206 4.1 8.5 0.1
C A:GLN136 4.1 10.3 0.6
HB2 A:CYS206 4.2 8.9 0.5
HA A:GLN136 4.2 13.0 0.6
CA A:PRO138 4.2 9.6 1.0
H A:CYS206 4.2 7.2 0.5
O A:GLN136 4.2 12.9 0.4
H A:CYS206 4.2 7.7 0.3
CA A:GLU205 4.3 6.9 1.0
HA A:VAL135 4.3 11.0 0.6
CA A:GLN136 4.3 12.6 0.4
C A:VAL135 4.3 9.0 0.6
HA A:GLN137 4.3 11.2 0.4
HA A:GLN137 4.4 10.5 0.6
SG A:CYS206 4.4 7.9 0.3
HG A:CYS206 4.4 9.4 0.3
C3 A:BE7306 4.4 12.5 0.5
C7 A:BE7306 4.5 12.5 0.5
N A:GLN136 4.5 12.6 0.4
HB2 A:GLU205 4.5 9.3 1.0
CA A:GLN136 4.6 10.8 0.6
HA A:VAL135 4.6 14.0 0.4
N A:GLN136 4.7 10.1 0.6
C A:LEU204 4.7 7.2 1.0
CB A:LEU204 4.8 10.1 1.0
HD3 A:PRO138 4.8 12.2 1.0
O A:GLN136 4.8 10.6 0.6
CA A:VAL135 4.9 9.1 0.6
C A:CYS206 4.9 6.6 0.3
C A:CYS206 4.9 7.1 0.1
C A:CYS206 4.9 6.2 0.5
CB A:GLU205 5.0 7.7 1.0
C2 A:BE7306 5.0 13.2 0.5
CA A:VAL135 5.0 11.6 0.4

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: Sun Dec 13 19:16:04 2020

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