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Mercury in PDB 3vbd: Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide

Enzymatic activity of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide

All present enzymatic activity of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide, PDB code: 3vbd was solved by P.Mader, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.010, 41.180, 71.760, 90.00, 104.33, 90.00
R / Rfree (%) 13.4 / 16

Other elements in 3vbd:

The structure of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

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

Mercury binding site 1 out of 3 in 3vbd

Go back to Mercury Binding Sites List in 3vbd
Mercury binding site 1 out of 3 in the Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2003

b:11.5
occ:0.64
 HG A:MBO2003 0.0 11.5 0.6
HG A:MBO2003 1.1 10.2 0.4
CE1 A:MBO2003 1.7 13.1 0.4
CE1 A:MBO2003 2.0 11.8 0.6
CE2 A:MBO2003 2.2 12.0 0.4
SG A:CYS1206 2.3 9.8 0.6
O A:GLN1137 2.9 10.0 1.0
CE6 A:MBO2003 3.0 15.6 0.4
CE6 A:MBO2003 3.0 16.4 0.6
CE2 A:MBO2003 3.0 14.1 0.6
O A:GLU1205 3.1 9.9 1.0
SG A:CYS1206 3.1 9.4 0.4
O A:HOH6194 3.3 36.4 1.0
C A:GLN1137 3.3 9.8 1.0
CB A:CYS1206 3.3 9.3 0.6
C A:GLU1205 3.5 8.2 1.0
CB A:CYS1206 3.5 9.4 0.4
CA A:CYS1206 3.5 7.4 0.6
CA A:CYS1206 3.5 7.8 0.4
CE3 A:MBO2003 3.6 18.0 0.4
N A:CYS1206 3.7 8.0 1.0
N A:GLN1137 3.7 11.6 1.0
O A:HOH6128 3.9 24.6 1.0
N A:PRO1138 3.9 9.9 1.0
O A:VAL1135 4.0 13.3 1.0
CA A:PRO1138 4.0 10.7 1.0
CA A:GLN1137 4.1 10.5 1.0
O A:HOH6401 4.1 13.2 0.3
CE5 A:MBO2003 4.2 19.1 0.4
C A:GLN1136 4.2 12.9 1.0
N A:GLU1205 4.2 11.3 1.0
CE3 A:MBO2003 4.3 17.6 0.6
CE5 A:MBO2003 4.3 20.4 0.6
CA A:GLU1205 4.4 9.6 1.0
CE4 A:MBO2003 4.4 21.1 0.4
C A:VAL1135 4.5 10.2 1.0
O A:HOH6255 4.6 42.2 1.0
O A:GLN1136 4.7 12.8 1.0
CA A:GLN1136 4.7 12.3 1.0
C A:LEU1204 4.9 11.5 1.0
N A:GLN1136 4.9 10.2 1.0
CB A:LEU1204 4.9 14.5 1.0
CE4 A:MBO2003 4.9 17.9 0.6
C A:PRO1138 4.9 9.4 1.0
C A:CYS1206 5.0 7.2 1.0
CD A:PRO1138 5.0 12.8 1.0

Mercury binding site 2 out of 3 in 3vbd

Go back to Mercury Binding Sites List in 3vbd
Mercury binding site 2 out of 3 in the Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2003

b:10.2
occ:0.36
 HG A:MBO2003 0.0 10.2 0.4
HG A:MBO2003 1.1 11.5 0.6
SG A:CYS1206 1.5 9.8 0.6
CE1 A:MBO2003 2.2 13.1 0.4
SG A:CYS1206 2.3 9.4 0.4
O A:HOH6194 2.7 36.4 1.0
CB A:CYS1206 2.9 9.3 0.6
CE1 A:MBO2003 3.0 11.8 0.6
CB A:CYS1206 3.1 9.4 0.4
CE2 A:MBO2003 3.1 12.0 0.4
O A:VAL1135 3.1 13.3 1.0
CE6 A:MBO2003 3.2 15.6 0.4
O A:GLN1137 3.2 10.0 1.0
CA A:CYS1206 3.5 7.4 0.6
CA A:CYS1206 3.5 7.8 0.4
C A:VAL1135 3.7 10.2 1.0
N A:CYS1206 3.7 8.0 1.0
O A:GLU1205 3.7 9.9 1.0
C A:GLU1205 3.7 8.2 1.0
N A:GLN1137 3.7 11.6 1.0
O A:HOH6128 3.8 24.6 1.0
CE6 A:MBO2003 3.8 16.4 0.6
C A:GLN1137 3.9 9.8 1.0
CE2 A:MBO2003 4.0 14.1 0.6
N A:GLU1205 4.1 11.3 1.0
CB A:LEU1204 4.1 14.5 1.0
C A:GLN1136 4.2 12.9 1.0
CA A:VAL1135 4.2 10.2 1.0
N A:GLN1136 4.3 10.2 1.0
CA A:GLN1136 4.4 12.3 1.0
CE3 A:MBO2003 4.4 18.0 0.4
CA A:GLN1137 4.4 10.5 1.0
C A:LEU1204 4.5 11.5 1.0
CE5 A:MBO2003 4.5 19.1 0.4
CA A:GLU1205 4.6 9.6 1.0
N A:PRO1138 4.7 9.9 1.0
O A:ALA1134 4.7 9.3 1.0
CA A:LEU1204 4.8 13.8 1.0
O A:HOH6321 4.8 31.5 1.0
CB A:VAL1135 4.9 11.4 1.0
CA A:PRO1138 4.9 10.7 1.0
O A:GLN1136 5.0 12.8 1.0

Mercury binding site 3 out of 3 in 3vbd

Go back to Mercury Binding Sites List in 3vbd
Mercury binding site 3 out of 3 in the Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2004

b:14.7
occ:0.35
 HG A:MBO2004 0.0 14.7 0.3
CD2 A:HIS1064 1.2 18.8 0.6
NE2 A:HIS1064 1.6 22.4 0.6
ND1 A:HIS1064 2.0 11.4 0.4
CE1 A:MBO2004 2.2 15.0 0.3
CG A:HIS1064 2.3 17.4 0.6
CE1 A:HIS1064 2.6 19.5 0.6
CE1 A:HIS1064 2.9 13.8 0.4
O A:ASN1062 2.9 19.6 1.0
ND1 A:HIS1064 2.9 20.1 0.6
CE6 A:MBO2004 2.9 15.5 0.3
CG A:HIS1064 3.1 12.8 0.4
O A:HOH6099 3.3 26.7 1.0
CE2 A:MBO2004 3.4 18.7 0.3
CB A:HIS1064 3.4 19.0 0.6
CB A:HIS1064 3.6 13.1 0.4
N A:HIS1064 3.6 14.4 1.0
C A:GLY1063 3.7 15.8 1.0
C A:ASN1062 3.9 15.8 1.0
NE2 A:HIS1064 4.1 13.8 0.4
O A:GLY1063 4.1 16.1 1.0
CA A:GLY1063 4.1 15.4 1.0
CA A:HIS1064 4.2 13.3 1.0
CD2 A:HIS1064 4.2 13.8 0.4
NE2 A:HIS1004 4.2 33.4 1.0
OD1 A:ASN1062 4.3 15.6 1.0
CE5 A:MBO2004 4.3 18.0 0.3
CZ2 A:TRP1005 4.3 14.8 1.0
N A:GLY1063 4.5 17.2 1.0
CD2 A:HIS1004 4.5 33.6 1.0
CE3 A:MBO2004 4.6 21.9 0.3
CG A:ASN1062 4.6 14.6 1.0
CE2 A:TRP1005 4.7 14.3 1.0
CH2 A:TRP1005 4.8 14.9 1.0
CB A:ASN1062 4.9 17.0 1.0
O A:HOH6060 4.9 18.8 1.0
CE4 A:MBO2004 4.9 20.4 0.3

Reference:

R.Gitto, F.M.Damiano, P.Mader, L.De Luca, S.Ferro, C.T.Supuran, D.Vullo, J.Brynda, P.Rezacova, A.Chimirri. Synthesis, Structure-Activity Relationship Studies, and X-Ray Crystallographic Analysis of Arylsulfonamides As Potent Carbonic Anhydrase Inhibitors. J.Med.Chem. V. 55 3891 2012.
ISSN: ISSN 0022-2623
PubMed: 22443141
DOI: 10.1021/JM300112W
Page generated: Sun Aug 11 04:11:09 2024

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