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Mercury in PDB 6sb7: Human Carbonic Anhydrase II in Complex with Fragment.

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Fragment.

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Fragment.:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Fragment., PDB code: 6sb7 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) 35.83 / 1.09
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.497, 41.657, 72.496, 90.00, 104.33, 90.00
R / Rfree (%) 11.8 / 13.7

Other elements in 6sb7:

The structure of Human Carbonic Anhydrase II in Complex with Fragment. also contains other interesting chemical elements:

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

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with Fragment. (pdb code 6sb7). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 4 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with Fragment., PDB code: 6sb7:
Jump to Mercury binding site number: 1; 2; 3; 4;

Mercury binding site 1 out of 4 in 6sb7

Go back to Mercury Binding Sites List in 6sb7
Mercury binding site 1 out of 4 in the Human Carbonic Anhydrase II in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Human Carbonic Anhydrase II in Complex with Fragment. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg301

b:10.1
occ:0.13
NE2 A:HIS64 1.1 11.2 0.7
CD2 A:HIS64 1.2 10.6 0.7
HE2 A:HIS64 1.5 13.4 0.7
HD2 A:HIS64 1.7 12.8 0.7
CE1 A:HIS64 2.0 10.9 0.7
CG A:HIS64 2.1 9.8 0.7
ND1 A:HIS64 2.4 10.6 0.7
HE1 A:HIS64 2.8 13.1 0.7
HB3 A:HIS64 2.9 11.3 0.3
O A:ASN62 2.9 10.1 1.0
CG A:HIS64 3.3 9.9 0.3
CB A:HIS64 3.4 9.2 0.7
CB A:HIS64 3.5 9.4 0.3
HB2 A:HIS64 3.6 11.0 0.7
N A:HIS64 3.7 8.4 0.7
HA3 A:GLY63 3.7 9.9 1.0
N A:HIS64 3.7 8.4 0.3
C A:GLY63 3.7 8.2 1.0
H A:HIS64 3.8 10.0 0.3
H A:HIS64 3.8 10.0 0.7
C A:ASN62 3.9 8.4 1.0
HZ2 A:TRP5 4.0 13.4 1.0
O A:GLY63 4.1 9.3 1.0
CA A:HIS64 4.1 8.6 0.7
CA A:GLY63 4.1 8.2 1.0
HB3 A:HIS64 4.1 11.0 0.7
CA A:HIS64 4.2 8.4 0.3
CZ2 A:TRP5 4.2 11.2 1.0
O A:HOH471 4.3 30.9 1.0
HB2 A:HIS64 4.3 11.3 0.3
OD1 A:ASN62 4.3 9.0 1.0
HA A:HIS64 4.4 10.3 0.7
N A:GLY63 4.5 8.2 1.0
HB2 A:ASN62 4.5 11.2 1.0
HA A:HIS64 4.6 10.1 0.3
CG A:ASN62 4.6 10.8 1.0
CE2 A:TRP5 4.7 11.0 1.0
CH2 A:TRP5 4.7 10.4 1.0
HH2 A:TRP5 4.8 12.4 1.0
O A:HOH461 4.9 13.5 1.0
HE1 A:TRP5 4.9 15.1 1.0
CB A:ASN62 4.9 9.3 1.0
NE1 A:TRP5 5.0 12.6 1.0

Mercury binding site 2 out of 4 in 6sb7

Go back to Mercury Binding Sites List in 6sb7
Mercury binding site 2 out of 4 in the Human Carbonic Anhydrase II in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Human Carbonic Anhydrase II in Complex with Fragment. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:7.2
occ:0.10
HG A:BE7308 1.1 8.3 0.7
SG A:CYS206 1.5 8.5 0.9
HB3 A:CYS206 1.9 9.9 0.1
CB A:CYS206 2.6 8.3 0.1
O A:HOH460 2.6 15.0 1.0
SG A:CYS206 2.8 9.0 0.1
CB A:CYS206 2.9 7.1 0.9
HB3 A:CYS206 3.1 8.5 0.9
O A:VAL135 3.1 11.9 1.0
H A:GLN137 3.3 11.2 1.0
HB3 A:LEU204 3.3 12.4 1.0
O A:GLN137 3.3 8.5 1.0
C5 A:BE7308 3.3 8.8 0.7
HB2 A:CYS206 3.3 9.9 0.1
HA A:CYS206 3.3 7.8 0.9
CA A:CYS206 3.5 6.5 0.9
C A:VAL135 3.5 10.1 1.0
CA A:CYS206 3.6 7.4 0.1
HA A:VAL135 3.6 11.7 1.0
HB2 A:CYS206 3.6 8.5 0.9
HA A:CYS206 3.7 8.9 0.1
N A:GLN137 3.7 9.3 1.0
N A:CYS206 3.7 7.3 0.1
N A:CYS206 3.7 6.4 0.9
O A:HOH494 3.8 15.2 1.0
C A:GLU205 3.8 7.0 1.0
C A:GLN137 3.9 8.8 1.0
O A:GLU205 3.9 8.4 1.0
HA A:GLN136 3.9 13.9 1.0
C4 A:BE7308 4.0 10.5 0.7
H A:GLU205 4.0 8.4 1.0
H A:CYS206 4.1 8.7 0.1
CA A:VAL135 4.1 9.7 1.0
C A:GLN136 4.1 10.8 1.0
N A:GLN136 4.1 10.2 1.0
N A:GLU205 4.2 7.0 1.0
CB A:LEU204 4.2 10.3 1.0
H A:CYS206 4.2 7.7 0.9
C6 A:BE7308 4.2 9.2 0.7
CA A:GLN136 4.3 11.6 1.0
HB2 A:LEU204 4.4 12.4 1.0
HA A:PRO138 4.4 11.5 1.0
HB A:VAL135 4.4 13.0 1.0
CA A:GLN137 4.4 9.2 1.0
HD13 A:LEU204 4.4 17.1 1.0
C A:LEU204 4.5 7.0 1.0
CA A:GLU205 4.6 6.6 1.0
O A:ALA134 4.6 9.0 1.0
HD22 A:LEU204 4.7 17.2 1.0
N A:PRO138 4.8 8.8 1.0
H A:GLN136 4.8 12.2 1.0
CB A:VAL135 4.8 10.8 1.0
HA A:GLN137 4.9 11.0 1.0
CA A:LEU204 4.9 7.9 1.0
C A:CYS206 4.9 6.7 0.1
O A:GLN136 4.9 11.2 1.0
C A:CYS206 5.0 6.1 0.9

Mercury binding site 3 out of 4 in 6sb7

Go back to Mercury Binding Sites List in 6sb7
Mercury binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Human Carbonic Anhydrase II in Complex with Fragment. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg307

b:9.7
occ:0.47
HG A:BE7307 0.0 9.7 0.5
C5 A:BE7307 2.2 8.6 0.5
N A:TRS309 2.3 9.2 0.5
O1 A:TRS309 2.7 9.4 0.5
O A:HOH528 3.0 16.1 0.5
O A:HOH528 3.0 11.4 0.5
C6 A:BE7307 3.1 8.3 0.5
C A:TRS309 3.1 9.2 0.5
C4 A:BE7307 3.2 8.8 0.5
OE2 A:GLU239 3.3 18.1 1.0
C1 A:TRS309 3.3 9.7 0.5
C2 A:TRS309 3.5 8.2 0.5
CD A:GLU239 3.6 17.6 1.0
OE1 A:GLU239 3.8 20.0 1.0
O2 A:TRS309 3.9 8.1 0.5
HG2 A:GLU239 4.1 17.8 1.0
HA2 A:GLY8 4.2 14.4 1.0
O A:HOH408 4.3 13.3 1.0
HA3 A:GLY8 4.4 14.4 1.0
CG A:GLU239 4.4 14.8 1.0
C7 A:BE7307 4.4 8.3 0.5
C3 A:BE7307 4.5 8.7 0.5
C3 A:TRS309 4.5 10.5 0.5
H A:LYS9 4.6 15.8 1.0
HG3 A:GLU239 4.7 17.8 1.0
O A:HOH405 4.7 11.9 1.0
CA A:GLY8 4.8 12.0 1.0
O3 A:TRS309 4.9 12.2 0.5
C2 A:BE7307 4.9 8.1 0.5

Mercury binding site 4 out of 4 in 6sb7

Go back to Mercury Binding Sites List in 6sb7
Mercury binding site 4 out of 4 in the Human Carbonic Anhydrase II in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Human Carbonic Anhydrase II in Complex with Fragment. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg308

b:8.3
occ:0.73
HG A:BE7308 0.0 8.3 0.7
HG A:HG302 1.1 7.2 0.1
HB3 A:CYS206 2.1 9.9 0.1
C5 A:BE7308 2.2 8.8 0.7
SG A:CYS206 2.4 8.5 0.9
CB A:CYS206 3.0 8.3 0.1
O A:GLN137 3.0 8.5 1.0
O A:HOH460 3.0 15.0 1.0
HA A:CYS206 3.0 7.8 0.9
C4 A:BE7308 3.1 10.5 0.7
C6 A:BE7308 3.1 9.2 0.7
O A:GLU205 3.2 8.4 1.0
HA A:CYS206 3.3 8.9 0.1
CB A:CYS206 3.3 7.1 0.9
C A:GLN137 3.4 8.8 1.0
C A:GLU205 3.4 7.0 1.0
HA A:PRO138 3.4 11.5 1.0
HB3 A:CYS206 3.5 8.5 0.9
CA A:CYS206 3.5 6.5 0.9
CA A:CYS206 3.5 7.4 0.1
H A:GLN137 3.5 11.2 1.0
N A:CYS206 3.6 7.3 0.1
SG A:CYS206 3.6 9.0 0.1
N A:CYS206 3.7 6.4 0.9
HB2 A:CYS206 3.7 9.9 0.1
N A:GLN137 3.7 9.3 1.0
O A:HOH494 3.7 15.2 1.0
H A:GLU205 3.9 8.4 1.0
N A:PRO138 4.0 8.8 1.0
HB3 A:LEU204 4.0 12.4 1.0
O A:VAL135 4.1 11.9 1.0
CA A:GLN137 4.1 9.2 1.0
N A:GLU205 4.2 7.0 1.0
CA A:PRO138 4.2 9.6 1.0
HB2 A:CYS206 4.2 8.5 0.9
H A:CYS206 4.2 8.7 0.1
C A:GLN136 4.2 10.8 1.0
H A:CYS206 4.3 7.7 0.9
CA A:GLU205 4.3 6.6 1.0
HA A:GLN136 4.4 13.9 1.0
C7 A:BE7308 4.4 10.2 0.7
C3 A:BE7308 4.4 11.1 0.7
C A:VAL135 4.5 10.1 1.0
HA A:GLN137 4.5 11.0 1.0
HB2 A:GLU205 4.5 8.9 1.0
HA A:VAL135 4.6 11.7 1.0
CA A:GLN136 4.7 11.6 1.0
O A:GLN136 4.8 11.2 1.0
N A:GLN136 4.8 10.2 1.0
C A:LEU204 4.9 7.0 1.0
HD3 A:PRO138 4.9 12.9 1.0
C2 A:BE7308 4.9 11.2 0.7
CB A:LEU204 5.0 10.3 1.0
C A:CYS206 5.0 6.1 0.9
C A:CYS206 5.0 6.7 0.1
HB3 A:PRO138 5.0 14.4 1.0
CB A:GLU205 5.0 7.5 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: Sun Dec 13 19:16:09 2020

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