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Mercury in PDB 3rj7: Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide

Enzymatic activity of Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide, PDB code: 3rj7 was solved by B.Spingler, D.Can, R.Alberto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.76 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.243, 41.639, 72.107, 90.00, 104.55, 90.00
R / Rfree (%) 16.6 / 19

Other elements in 3rj7:

The structure of Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide also contains other interesting chemical elements:

Rhenium (Re) 4 atoms
Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide (pdb code 3rj7). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide, PDB code: 3rj7:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 3rj7

Go back to Mercury Binding Sites List in 3rj7
Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide


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 Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg301

b:8.9
occ:0.70
 HG A:MBO301 0.0 8.9 0.7
HG A:MBO301 1.3 8.5 0.3
CE1 A:MBO301 2.1 8.9 0.7
SG A:CYS206 2.3 8.5 0.7
O A:HOH392 2.7 17.1 0.7
O A:GLU205 3.0 9.0 1.0
CE6 A:MBO301 3.0 10.7 0.7
O A:GLN137 3.0 7.8 1.0
CE2 A:MBO301 3.1 10.9 0.7
CB A:CYS206 3.3 9.9 1.0
C A:GLU205 3.4 6.0 1.0
C A:GLN137 3.4 7.3 1.0
SG A:CYS206 3.4 8.1 0.3
CA A:CYS206 3.5 6.0 1.0
N A:CYS206 3.7 6.9 1.0
N A:GLN137 3.7 8.8 1.0
N A:PRO138 3.9 7.9 1.0
O A:HOH469 3.9 17.3 1.0
CA A:PRO138 4.0 7.5 1.0
CA A:GLN137 4.1 7.7 1.0
C A:GLN136 4.1 8.9 1.0
N A:GLU205 4.2 7.0 1.0
O A:VAL135 4.3 13.3 1.0
CA A:GLU205 4.3 7.0 1.0
CE5 A:MBO301 4.3 9.7 0.7
CE3 A:MBO301 4.4 12.2 0.7
O A:GLN136 4.6 10.7 1.0
CA A:GLN136 4.6 10.9 1.0
C A:VAL135 4.6 9.9 1.0
CB A:GLU205 4.8 7.0 1.0
CD A:PRO138 4.9 9.1 1.0
C A:LEU204 4.9 7.1 1.0
CE4 A:MBO301 4.9 12.2 0.7
N A:GLN136 4.9 9.5 1.0
C A:PRO138 5.0 9.9 1.0

Mercury binding site 2 out of 2 in 3rj7

Go back to Mercury Binding Sites List in 3rj7
Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide


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 Complexed with Its Inhibitor Rhenium(I) Triscarbonyl-Cyclopentadienyl-Carboxy-4-Aminomethylbenzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg301

b:8.5
occ:0.30
 HG A:MBO301 0.0 8.5 0.3
HG A:MBO301 1.3 8.9 0.7
SG A:CYS206 1.3 8.5 0.7
O A:HOH392 2.3 17.1 0.7
SG A:CYS206 2.4 8.1 0.3
CB A:CYS206 2.8 9.9 1.0
O A:VAL135 3.1 13.3 1.0
O A:GLN137 3.2 7.8 1.0
CE1 A:MBO301 3.3 8.9 0.7
N A:GLN137 3.5 8.8 1.0
CA A:CYS206 3.5 6.0 1.0
C A:VAL135 3.6 9.9 1.0
N A:CYS206 3.7 6.9 1.0
C A:GLN137 3.8 7.3 1.0
C A:GLU205 3.8 6.0 1.0
O A:GLU205 3.8 9.0 1.0
C A:GLN136 3.9 8.9 1.0
O A:HOH469 4.0 17.3 1.0
CE2 A:MBO301 4.0 10.9 0.7
CA A:GLN136 4.1 10.9 1.0
N A:GLN136 4.1 9.5 1.0
N A:GLU205 4.2 7.0 1.0
CA A:VAL135 4.2 9.0 1.0
CB A:LEU204 4.2 9.2 1.0
CE6 A:MBO301 4.3 10.7 0.7
CA A:GLN137 4.3 7.7 1.0
N A:PRO138 4.6 7.9 1.0
C A:LEU204 4.6 7.1 1.0
CA A:GLU205 4.6 7.0 1.0
O A:ALA134 4.6 8.3 1.0
O A:GLN136 4.7 10.7 1.0
CA A:PRO138 4.9 7.5 1.0
CA A:LEU204 5.0 6.9 1.0
C A:CYS206 5.0 6.3 1.0
CB A:VAL135 5.0 10.7 1.0

Reference:

D.Can, B.Spingler, P.Schmutz, F.Mendes, P.Raposinho, C.Fernandes, F.Carta, A.Innocenti, I.Santos, C.T.Supuran, R.Alberto. [(Cp-R)M(Co)(3) ] (M=Re or (99M) Tc) Arylsulfonamide, Arylsulfamide, and Arylsulfamate Conjugates For Selective Targeting of Human Carbonic Anhydrase IX. Angew.Chem.Int.Ed.Engl. V. 51 3354 2012.
ISSN: ISSN 1433-7851
PubMed: 22344779
DOI: 10.1002/ANIE.201107333
Page generated: Sun Aug 11 04:08:36 2024

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