Atomistry » Mercury » PDB 3kbc-3wa8 » 3rj7
Atomistry »
  Mercury »
    PDB 3kbc-3wa8 »
      3rj7 »

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 Dec 13 19:10:22 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy