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Rhenium 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:

Mercury (Hg) 2 atoms
Zinc (Zn) 1 atom

Rhenium Binding Sites:

The binding sites of Rhenium 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 Rhenium atom.
In total 4 binding sites of Rhenium 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 Rhenium binding site number: 1; 2; 3; 4;

Rhenium binding site 1 out of 4 in 3rj7

Go back to Rhenium Binding Sites List in 3rj7
Rhenium binding site 1 out of 4 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 Rhenium with other atoms in the Re 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:Re302

b:17.2
occ:0.60
 RE1 A:RCS302 0.0 17.2 0.6
C7 A:RCS302 1.9 12.3 0.6
C6 A:RCS302 1.9 32.0 0.6
C8 A:RCS302 2.0 17.1 0.6
C5 A:RCS302 2.2 20.9 0.6
C3 A:RCS302 2.3 21.6 0.6
C2 A:RCS302 2.3 14.8 0.6
C1 A:RCS302 2.3 17.5 0.6
C4 A:RCS302 2.3 23.1 0.6
RE1 A:RCS302 2.7 17.4 0.2
O3 A:RCS302 3.1 28.6 0.6
O2 A:RCS302 3.1 17.9 0.6
O1 A:RCS302 3.1 44.2 0.6
C9 A:RCS302 3.3 11.3 0.6
O4 A:RCS302 3.9 17.4 0.6
N1 A:RCS302 4.0 10.5 0.6
CE2 A:PHE131 4.5 10.0 0.8

Rhenium binding site 2 out of 4 in 3rj7

Go back to Rhenium Binding Sites List in 3rj7
Rhenium binding site 2 out of 4 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 Rhenium with other atoms in the Re 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:Re302

b:17.4
occ:0.20
 RE1 A:RCS302 0.0 17.4 0.2
C8 A:RCS302 2.2 17.1 0.6
O3 A:RCS302 2.5 28.6 0.6
C6 A:RCS302 2.6 32.0 0.6
C1 A:RCS302 2.6 17.5 0.6
RE1 A:RCS302 2.7 17.2 0.6
C4 A:RCS302 3.1 23.1 0.6
O1 A:RCS302 3.2 44.2 0.6
C2 A:RCS302 3.6 14.8 0.6
N1 A:RCS302 4.0 10.5 0.6
C5 A:RCS302 4.1 20.9 0.6
C9 A:RCS302 4.2 11.3 0.6
C7 A:RCS302 4.2 12.3 0.6
C3 A:RCS302 4.4 21.6 0.6

Rhenium binding site 3 out of 4 in 3rj7

Go back to Rhenium Binding Sites List in 3rj7
Rhenium binding site 3 out of 4 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 Rhenium with other atoms in the Re binding site number 3 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:Re302

b:9.7
occ:0.20
 RE1 A:RCS302 0.0 9.7 0.2
CZ A:PHE131 1.2 11.6 0.8
CE2 A:PHE131 1.7 10.0 0.8
CE1 A:PHE131 2.1 8.4 0.8
CD2 A:PHE131 2.7 9.2 0.8
CD1 A:PHE131 3.0 9.3 0.8
CG A:PHE131 3.2 7.9 0.8
O A:HOH403 3.3 11.2 1.0
O4 A:RCS302 3.4 17.4 0.6
C10 A:RCS302 3.4 26.1 1.0
C9 A:RCS302 3.9 11.3 0.6
N1 A:RCS302 4.0 10.5 0.6
O3 A:RCS302 4.2 28.6 0.6
O A:HOH695 4.2 49.5 1.0
C8 A:RCS302 4.3 17.1 0.6
C12 A:RCS302 4.3 16.1 1.0
C11 A:RCS302 4.4 13.4 1.0
CB A:PHE131 4.7 10.6 1.0
CG1 A:VAL135 4.8 14.6 1.0
CG1 A:VAL121 4.9 8.0 1.0
C7 A:RCS302 4.9 12.3 0.6
C2 A:RCS302 4.9 14.8 0.6
CD1 A:ILE91 5.0 13.4 1.0
CG2 A:ILE91 5.0 8.8 1.0

Rhenium binding site 4 out of 4 in 3rj7

Go back to Rhenium Binding Sites List in 3rj7
Rhenium binding site 4 out of 4 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 Rhenium with other atoms in the Re binding site number 4 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:Re303

b:12.4
occ:0.40
 RE1 A:RCS303 0.0 12.4 0.4
C7 A:RCS303 1.9 16.2 0.4
C6 A:RCS303 1.9 60.7 0.4
C8 A:RCS303 1.9 66.9 0.4
C2 A:RCS303 2.3 12.5 0.4
C3 A:RCS303 2.3 10.7 0.4
C5 A:RCS303 2.3 9.0 0.4
C1 A:RCS303 2.3 11.4 0.4
C4 A:RCS303 2.3 9.2 0.4
O2 A:RCS303 3.0 11.2 0.4
O3 A:RCS303 3.0 68.2 0.4
O1 A:RCS303 3.1 52.4 0.4
C9 A:RCS303 3.4 8.4 0.4
O A:HOH693 3.7 31.0 1.0
N1 A:RCS303 3.8 9.3 0.4
O4 A:RCS303 4.3 13.0 0.4

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: Thu Oct 10 12:26:31 2024

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