Atomistry » Mercury » PDB 3kbc-3wa8 » 3v7x
Atomistry »
  Mercury »
    PDB 3kbc-3wa8 »
      3v7x »

Mercury in PDB 3v7x: Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide

Enzymatic activity of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide

All present enzymatic activity of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide:
4.2.1.1;

Protein crystallography data

The structure of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide, PDB code: 3v7x 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 / 1.03
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.140, 41.510, 71.840, 90.00, 104.23, 90.00
R / Rfree (%) 11.7 / 14.8

Other elements in 3v7x:

The structure of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide 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 N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide (pdb code 3v7x). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 5 binding sites of Mercury where determined in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide, PDB code: 3v7x:
Jump to Mercury binding site number: 1; 2; 3; 4; 5;

Mercury binding site 1 out of 5 in 3v7x

Go back to Mercury Binding Sites List in 3v7x
Mercury binding site 1 out of 5 in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide


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 N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2008

b:10.4
occ:0.66
 HG A:MBO2008 0.0 10.4 0.7
HG A:MBO2008 1.3 10.5 0.3
CE1 A:MBO2008 1.6 8.1 0.3
CE2 A:MBO2008 1.9 9.5 0.3
CE1 A:MBO2008 2.1 10.6 0.6
SG A:CYS1206 2.4 10.1 0.7
O A:HOH6157 2.9 17.4 0.5
CE6 A:MBO2008 2.9 13.6 0.3
O A:GLU1205 2.9 9.4 1.0
O A:GLN1137 3.0 9.3 1.0
CE2 A:MBO2008 3.0 10.9 0.6
CE6 A:MBO2008 3.1 12.0 0.6
CB A:CYS1206 3.2 7.8 0.3
C A:GLU1205 3.3 8.2 1.0
CE3 A:MBO2008 3.3 12.5 0.3
C A:GLN1137 3.4 9.6 1.0
SG A:CYS1206 3.4 10.1 0.3
CB A:CYS1206 3.4 8.5 0.7
CA A:CYS1206 3.5 7.8 0.3
CA A:CYS1206 3.5 7.2 0.7
N A:CYS1206 3.6 7.2 1.0
N A:GLN1137 3.8 9.8 1.0
N A:PRO1138 3.9 9.3 1.0
O A:HOH6036 3.9 20.0 1.0
CE5 A:MBO2008 4.0 14.5 0.3
CA A:PRO1138 4.0 9.7 1.0
CE4 A:MBO2008 4.1 15.4 0.3
CA A:GLN1137 4.1 9.0 1.0
N A:GLU1205 4.2 8.1 1.0
O A:VAL1135 4.2 14.9 1.0
O A:HOH6268 4.3 16.8 0.3
CA A:GLU1205 4.3 8.3 1.0
C A:GLN1136 4.3 12.1 1.0
CE3 A:MBO2008 4.4 12.1 0.6
CE5 A:MBO2008 4.4 12.6 0.6
O A:HOH6119 4.6 30.2 1.0
C A:VAL1135 4.7 12.2 1.0
O A:GLN1136 4.7 14.4 1.0
CA A:GLN1136 4.8 13.3 1.0
NH2 A:ARG1027 4.8 25.5 0.3
C A:LEU1204 4.9 7.2 1.0
CB A:GLU1205 4.9 8.7 1.0
CD A:PRO1138 4.9 10.9 1.0
C A:CYS1206 4.9 7.2 1.0
CE4 A:MBO2008 5.0 12.1 0.6
C A:PRO1138 5.0 8.9 1.0

Mercury binding site 2 out of 5 in 3v7x

Go back to Mercury Binding Sites List in 3v7x
Mercury binding site 2 out of 5 in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide


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 N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2008

b:10.5
occ:0.30
 HG A:MBO2008 0.0 10.5 0.3
HG A:MBO2008 1.3 10.4 0.7
SG A:CYS1206 1.3 10.1 0.7
CE1 A:MBO2008 2.0 8.1 0.3
SG A:CYS1206 2.4 10.1 0.3
O A:HOH6157 2.6 17.4 0.5
CB A:CYS1206 2.8 7.8 0.3
CB A:CYS1206 2.8 8.5 0.7
CE2 A:MBO2008 3.0 9.5 0.3
CE6 A:MBO2008 3.0 13.6 0.3
O A:VAL1135 3.1 14.9 1.0
O A:GLN1137 3.2 9.3 1.0
CE1 A:MBO2008 3.3 10.6 0.6
CA A:CYS1206 3.4 7.2 0.7
CA A:CYS1206 3.5 7.8 0.3
C A:VAL1135 3.6 12.2 1.0
N A:CYS1206 3.6 7.2 1.0
C A:GLU1205 3.7 8.2 1.0
N A:GLN1137 3.7 9.8 1.0
O A:GLU1205 3.7 9.4 1.0
C A:GLN1137 3.9 9.6 1.0
O A:HOH6036 4.1 20.0 1.0
CE6 A:MBO2008 4.1 12.0 0.6
C A:GLN1136 4.1 12.1 1.0
N A:GLU1205 4.1 8.1 1.0
CB A:LEU1204 4.1 9.7 1.0
CA A:VAL1135 4.2 11.1 1.0
N A:GLN1136 4.2 12.4 1.0
CE3 A:MBO2008 4.3 12.5 0.3
CA A:GLN1136 4.3 13.3 1.0
CE5 A:MBO2008 4.3 14.5 0.3
CE2 A:MBO2008 4.3 10.9 0.6
CA A:GLN1137 4.4 9.0 1.0
C A:LEU1204 4.5 7.2 1.0
CA A:GLU1205 4.5 8.3 1.0
O A:ALA1134 4.7 9.9 1.0
N A:PRO1138 4.7 9.3 1.0
CE4 A:MBO2008 4.8 15.4 0.3
O A:GLN1136 4.9 14.4 1.0
CA A:LEU1204 4.9 8.2 1.0
C A:CYS1206 4.9 7.2 1.0
CB A:VAL1135 5.0 12.8 1.0
CA A:PRO1138 5.0 9.7 1.0

Mercury binding site 3 out of 5 in 3v7x

Go back to Mercury Binding Sites List in 3v7x
Mercury binding site 3 out of 5 in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide


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 N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2009

b:16.3
occ:0.25
 HG A:MBO2009 0.0 16.3 0.2
O A:HOH6333 1.8 38.8 0.6
CE1 A:MBO2009 2.2 21.6 0.4
O A:HOH6293 2.7 26.1 0.5
CE2 A:MBO2009 3.0 22.5 0.4
O A:HOH6168 3.1 39.0 1.0
CE6 A:MBO2009 3.2 18.9 0.4
OE2 A:GLU1239 3.3 18.0 0.5
CD A:GLU1239 3.5 19.9 0.5
OE1 A:GLU1239 3.6 29.0 0.5
O A:HOH6287 4.3 24.3 0.5
CE3 A:MBO2009 4.4 21.4 0.4
CG A:GLU1239 4.4 15.7 0.5
O A:HOH6159 4.4 23.8 1.0
CE5 A:MBO2009 4.5 15.7 0.4
O A:HOH6076 4.8 22.5 1.0
CE4 A:MBO2009 5.0 14.8 0.4

Mercury binding site 4 out of 5 in 3v7x

Go back to Mercury Binding Sites List in 3v7x
Mercury binding site 4 out of 5 in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2010

b:13.7
occ:0.30
 HG A:MBO2010 0.0 13.7 0.3
NE2 A:HIS1064 1.2 15.0 0.5
CD2 A:HIS1064 1.3 12.5 0.5
CE1 A:HIS1064 2.0 15.2 0.5
ND1 A:HIS1064 2.0 12.4 0.5
CG A:HIS1064 2.1 11.8 0.5
CE1 A:MBO2010 2.2 15.2 0.3
ND1 A:HIS1064 2.4 13.3 0.5
CE1 A:HIS1064 2.8 14.1 0.5
O A:HOH6224 2.9 15.9 0.5
O A:HOH6238 2.9 23.8 0.5
CE2 A:MBO2010 2.9 14.0 0.3
O A:ASN1062 2.9 13.3 1.0
CG A:HIS1064 3.1 12.9 0.5
CE6 A:MBO2010 3.2 17.2 0.3
CB A:HIS1064 3.4 10.8 0.5
N A:HIS1064 3.6 10.7 1.0
CB A:HIS1064 3.6 12.0 0.5
C A:GLY1063 3.6 10.7 1.0
O A:HOH6238 3.8 15.0 0.5
C A:ASN1062 4.0 12.0 1.0
O A:GLY1063 4.0 12.4 1.0
CE1 A:HIS1004 4.0 33.5 1.0
NE2 A:HIS1064 4.0 16.5 0.5
CA A:GLY1063 4.0 12.0 1.0
CA A:HIS1064 4.1 10.6 1.0
CD2 A:HIS1064 4.2 14.2 0.5
CZ2 A:TRP1005 4.3 12.2 1.0
CE3 A:MBO2010 4.3 17.2 0.3
OD1 A:ASN1062 4.3 10.7 1.0
N A:GLY1063 4.4 12.2 1.0
CE5 A:MBO2010 4.5 20.6 0.3
ND1 A:HIS1004 4.6 34.7 1.0
CH2 A:TRP1005 4.7 11.7 1.0
CE2 A:TRP1005 4.7 10.8 1.0
O A:HOH6042 4.8 18.7 1.0
CG A:ASN1062 4.8 9.5 1.0
CE4 A:MBO2010 4.8 21.2 0.3
O A:HOH6161 4.9 36.1 1.0
NE2 A:HIS1004 4.9 36.2 1.0

Mercury binding site 5 out of 5 in 3v7x

Go back to Mercury Binding Sites List in 3v7x
Mercury binding site 5 out of 5 in the Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Complex of Human Carbonic Anhydrase II with N-[2-(3,4- Dimethoxyphenyl)Ethyl]-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg2011

b:15.7
occ:0.05
 ND1 A:HIS1003 2.1 15.7 0.5
O A:HOH6108 2.8 36.1 1.0
CE1 A:HIS1003 3.0 16.3 0.5
CG A:HIS1003 3.2 14.2 0.5
CB A:HIS1003 3.7 15.4 0.5
O A:HOH6160 3.9 41.1 1.0
CA A:HIS1003 4.0 13.6 0.5
NE2 A:HIS1003 4.1 15.6 0.5
CD2 A:HIS1003 4.3 15.0 0.5
N A:HIS1003 4.7 16.5 0.5

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 04:10:43 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy