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Mercury in PDB 6i2f: Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide, PDB code: 6i2f 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) 23.78 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.223, 41.398, 72.031, 90.00, 104.39, 90.00
R / Rfree (%) 11.6 / 13.9

Other elements in 6i2f:

The structure of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide (pdb code 6i2f). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 3 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide, PDB code: 6i2f:
Jump to Mercury binding site number: 1; 2; 3;

Mercury binding site 1 out of 3 in 6i2f

Go back to Mercury Binding Sites List in 6i2f
Mercury binding site 1 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide


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 4- Propoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:7.3
occ:0.23
SG A:CYS206 1.3 13.6 0.8
HG A:MBO304 1.3 12.8 0.8
SG A:CYS206 2.4 7.4 0.2
O A:HOH545 2.5 19.8 1.0
CB A:CYS206 2.8 11.2 0.8
HB3 A:CYS206 3.0 8.7 0.2
O A:VAL135 3.0 12.4 1.0
CB A:CYS206 3.1 7.2 0.2
HB3 A:CYS206 3.1 13.4 0.8
CE1 A:MBO304 3.2 11.7 0.8
O A:GLN137 3.2 9.2 1.0
H A:GLN137 3.3 11.7 0.5
HB3 A:LEU204 3.3 11.3 1.0
H A:GLN137 3.4 11.7 0.5
HA A:CYS206 3.4 9.0 0.8
HA A:CYS206 3.4 8.0 0.2
C A:VAL135 3.5 10.2 1.0
HB2 A:CYS206 3.5 13.4 0.8
CA A:CYS206 3.6 7.5 0.8
CA A:CYS206 3.6 6.6 0.2
HA A:VAL135 3.6 12.2 1.0
N A:GLN137 3.6 9.8 1.0
N A:CYS206 3.7 7.0 0.2
N A:CYS206 3.8 7.1 0.8
HA A:GLN136 3.8 14.0 0.5
C A:GLU205 3.8 7.8 1.0
C A:GLN137 3.8 9.6 1.0
O A:GLU205 3.8 9.4 1.0
HA A:GLN136 3.8 13.3 0.5
O A:HOH557 3.9 18.2 1.0
C A:GLN136 3.9 11.0 0.5
HB2 A:CYS206 4.0 8.7 0.2
H A:GLU205 4.0 9.8 1.0
CE2 A:MBO304 4.0 13.8 0.8
N A:GLN136 4.1 10.8 0.5
C A:GLN136 4.1 10.5 0.5
H A:CYS206 4.1 8.4 0.2
N A:GLN136 4.1 10.5 0.5
O A:HOH622 4.1 39.2 1.0
CA A:VAL135 4.1 10.2 1.0
CA A:GLN136 4.1 11.7 0.5
N A:GLU205 4.2 8.1 1.0
CA A:GLN136 4.2 11.1 0.5
CB A:LEU204 4.2 9.4 1.0
HA A:PRO138 4.3 12.1 1.0
CE6 A:MBO304 4.3 12.1 0.8
H A:CYS206 4.3 8.5 0.8
CA A:GLN137 4.3 9.7 1.0
HD13 A:LEU204 4.4 16.2 1.0
HB2 A:LEU204 4.4 11.3 1.0
HB A:VAL135 4.4 13.4 1.0
HD22 A:LEU204 4.6 17.9 1.0
C A:LEU204 4.6 7.7 1.0
O A:ALA134 4.6 9.1 1.0
CA A:GLU205 4.6 7.5 1.0
O A:GLN136 4.6 11.4 0.5
N A:PRO138 4.7 9.5 1.0
H A:GLN136 4.8 12.9 0.5
H A:GLN136 4.8 12.6 0.5
HA A:GLN137 4.8 11.6 1.0
O A:GLN136 4.9 10.9 0.5
CB A:VAL135 4.9 11.2 1.0
CA A:LEU204 4.9 7.7 1.0
CA A:PRO138 4.9 10.1 1.0
C A:CYS206 5.0 6.8 0.8
O A:HOH501 5.0 29.9 1.0

Mercury binding site 2 out of 3 in 6i2f

Go back to Mercury Binding Sites List in 6i2f
Mercury binding site 2 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide


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 4- Propoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg303

b:25.4
occ:0.10
NE2 A:HIS64 1.1 17.6 0.6
HE2 A:HIS64 1.5 21.1 0.6
CD2 A:HIS64 1.6 16.3 0.6
HD2 A:HIS64 1.7 16.5 0.4
CE1 A:HIS64 1.8 17.5 0.6
HD2 A:HIS64 2.1 19.6 0.6
CG A:HIS64 2.2 15.6 0.6
ND1 A:HIS64 2.3 17.0 0.6
HE1 A:HIS64 2.4 21.0 0.6
CD2 A:HIS64 2.6 13.7 0.4
O A:ASN62 2.9 14.9 1.0
HB3 A:HIS64 3.1 17.1 0.4
CG A:HIS64 3.4 14.0 0.4
HA3 A:GLY63 3.5 14.8 1.0
CB A:HIS64 3.6 13.5 0.6
C A:GLY63 3.6 12.5 1.0
N A:HIS64 3.6 11.3 1.0
CB A:HIS64 3.6 14.3 0.4
NE2 A:HIS64 3.7 15.3 0.4
H A:HIS64 3.7 13.6 1.0
HE2 A:HIS64 3.9 18.3 0.4
HB2 A:HIS64 3.9 16.2 0.6
C A:ASN62 4.0 12.8 1.0
CA A:GLY63 4.0 12.3 1.0
O A:GLY63 4.0 13.7 1.0
CA A:HIS64 4.2 12.4 1.0
HZ2 A:TRP5 4.2 16.5 1.0
HB3 A:HIS64 4.2 16.2 0.6
CZ2 A:TRP5 4.3 13.7 1.0
N A:GLY63 4.4 12.1 1.0
HA A:HIS64 4.5 14.9 1.0
OD1 A:ASN62 4.5 11.4 1.0
HB2 A:HIS64 4.5 17.1 0.4
HB2 A:ASN62 4.6 16.2 1.0
ND1 A:HIS64 4.6 15.2 0.4
CH2 A:TRP5 4.7 13.3 1.0
O A:HOH555 4.7 19.7 1.0
CE2 A:TRP5 4.7 13.1 1.0
CE1 A:HIS64 4.8 16.4 0.4
HH2 A:TRP5 4.8 15.9 1.0
O A:HOH575 4.8 35.0 1.0
HA2 A:GLY63 4.9 14.8 1.0
CG A:ASN62 4.9 12.9 1.0
HD2 A:LYS170 5.0 22.0 1.0

Mercury binding site 3 out of 3 in 6i2f

Go back to Mercury Binding Sites List in 6i2f
Mercury binding site 3 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide


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 4- Propoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg304

b:12.8
occ:0.77
HG A:MBO304 0.0 12.8 0.8
HG A:HG302 1.3 7.3 0.2
CE1 A:MBO304 2.0 11.7 0.8
SG A:CYS206 2.3 13.6 0.8
O A:GLN137 2.9 9.2 1.0
O A:HOH545 2.9 19.8 1.0
CE6 A:MBO304 3.0 12.1 0.8
CE2 A:MBO304 3.0 13.8 0.8
O A:GLU205 3.0 9.4 1.0
HA A:CYS206 3.1 8.0 0.2
HA A:CYS206 3.1 9.0 0.8
HA A:PRO138 3.2 12.1 1.0
C A:GLN137 3.3 9.6 1.0
SG A:CYS206 3.4 7.4 0.2
HB3 A:CYS206 3.4 8.7 0.2
CB A:CYS206 3.4 11.2 0.8
C A:GLU205 3.4 7.8 1.0
CA A:CYS206 3.6 7.5 0.8
CB A:CYS206 3.6 7.2 0.2
CA A:CYS206 3.6 6.6 0.2
HB3 A:CYS206 3.6 13.4 0.8
H A:GLN137 3.6 11.7 0.5
N A:CYS206 3.7 7.0 0.2
H A:GLN137 3.7 11.7 0.5
O A:HOH557 3.7 18.2 1.0
N A:CYS206 3.7 7.1 0.8
N A:GLN137 3.7 9.8 1.0
N A:PRO138 3.9 9.5 1.0
O A:HOH622 3.9 39.2 1.0
H A:GLU205 3.9 9.8 1.0
CA A:PRO138 4.0 10.1 1.0
CA A:GLN137 4.1 9.7 1.0
C A:GLN136 4.1 11.0 0.5
HB3 A:LEU204 4.1 11.3 1.0
O A:VAL135 4.2 12.4 1.0
N A:GLU205 4.2 8.1 1.0
HB2 A:CYS206 4.2 13.4 0.8
C A:GLN136 4.2 10.5 0.5
H A:CYS206 4.3 8.4 0.2
CE3 A:MBO304 4.3 15.3 0.8
CE5 A:MBO304 4.3 14.3 0.8
CA A:GLU205 4.3 7.5 1.0
HA A:GLN136 4.4 14.0 0.5
HA A:GLN136 4.4 13.3 0.5
HA A:GLN137 4.4 11.6 1.0
H A:CYS206 4.4 8.5 0.8
O A:GLN136 4.5 11.4 0.5
HB2 A:GLU205 4.5 9.8 1.0
HB2 A:CYS206 4.5 8.7 0.2
HD3 A:PRO138 4.6 14.3 1.0
C A:VAL135 4.6 10.2 1.0
CA A:GLN136 4.7 11.7 0.5
HA A:VAL135 4.7 12.2 1.0
CA A:GLN136 4.7 11.1 0.5
HB3 A:PRO138 4.8 14.8 1.0
O A:GLN136 4.8 10.9 0.5
CD A:PRO138 4.8 11.9 1.0
N A:GLN136 4.9 10.8 0.5
C A:PRO138 4.9 9.4 1.0
O A:HOH624 4.9 29.4 1.0
N A:GLN136 4.9 10.5 0.5
C A:LEU204 4.9 7.7 1.0
CB A:GLU205 4.9 8.2 1.0
CE4 A:MBO304 4.9 15.8 0.8
CB A:PRO138 5.0 12.3 1.0

Reference:

S.Gloeckner, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Propoxybenzenesulfonamide To Be Published.
Page generated: Sun Dec 13 19:15:14 2020

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