Atomistry » Rhenium » PDB 1b0q-7uuz » 3rj7
Atomistry »
  Rhenium »
    PDB 1b0q-7uuz »
      3rj7 »

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: Wed Dec 16 02:07:25 2020

Last articles

Ca in 3KM5
Ca in 3KLK
Ca in 3KLT
Ca in 3KHR
Ca in 3KHE
Ca in 3KL6
Ca in 3KLL
Ca in 3KKF
Ca in 3KHH
Ca in 3KHL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy