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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

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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

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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

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