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Iodine in PDB 1huh: Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes

Enzymatic activity of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes

All present enzymatic activity of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes:
4.2.1.1;

Protein crystallography data

The structure of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes, PDB code: 1huh was solved by V.Kumar, K.K.Kannan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 81.800, 75.200, 37.100, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1huh:

The structure of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes (pdb code 1huh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes, PDB code: 1huh:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in 1huh

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Iodine binding site 1 out of 5 in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I520

b:14.0
occ:0.77
 O A:HOH271 2.5 4.9 1.0
ZN A:ZN261 2.7 7.2 1.0
O A:HOH277 3.4 6.5 1.0
OG1 A:THR199 3.6 2.9 1.0
ND1 A:HIS119 3.7 3.6 1.0
NE2 A:HIS94 3.8 2.2 1.0
N A:THR199 3.8 2.0 1.0
CE1 A:HIS94 3.9 2.0 1.0
CE1 A:HIS119 4.1 6.7 1.0
NE2 A:HIS96 4.1 2.0 1.0
NE2 A:HIS200 4.2 16.0 1.0
CD2 A:LEU198 4.3 2.0 1.0
CH2 A:TRP209 4.4 2.0 1.0
CD2 A:HIS200 4.4 14.9 1.0
CA A:LEU198 4.4 3.7 1.0
CB A:THR199 4.5 4.7 1.0
CZ2 A:TRP209 4.6 2.6 1.0
CG A:HIS119 4.6 5.8 1.0
O A:HOH444 4.6 43.9 1.0
C A:LEU198 4.6 5.5 1.0
CA A:THR199 4.7 5.3 1.0
CG2 A:THR199 4.7 7.4 1.0
CB A:LEU198 4.7 4.3 1.0
CE1 A:HIS96 4.8 2.0 1.0

Iodine binding site 2 out of 5 in 1huh

Go back to Iodine Binding Sites List in 1huh
Iodine binding site 2 out of 5 in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I521

b:25.0
occ:0.38
 OE2 A:GLU14 2.9 29.6 1.0
O A:HOH338 3.4 20.1 1.0
CD A:GLU14 3.5 29.6 1.0
NE2 A:GLN249 3.7 9.9 1.0
OE1 A:GLU14 3.9 31.1 1.0
O A:PRO13 4.1 17.9 1.0
CG A:PRO247 4.2 4.4 1.0
C A:PRO13 4.4 15.9 1.0
CG A:GLU14 4.5 26.6 1.0
OE1 A:GLN249 4.5 4.6 1.0
CD A:GLN249 4.5 7.7 1.0
CB A:PRO247 4.5 5.3 1.0
CB A:PRO13 4.6 13.6 1.0
CA A:GLU14 4.6 20.2 1.0
N A:GLU14 4.7 18.2 1.0
CD A:PRO247 4.7 6.1 1.0
O A:HOH323 5.0 17.9 1.0

Iodine binding site 3 out of 5 in 1huh

Go back to Iodine Binding Sites List in 1huh
Iodine binding site 3 out of 5 in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I522

b:11.3
occ:0.48
 SG A:CYS212 2.2 11.5 1.0
CB A:CYS212 3.3 9.1 1.0
CA A:CYS212 3.6 5.0 1.0
O A:LEU189 3.7 15.8 1.0
O A:ASP190 3.8 8.9 1.0
CA A:LEU189 3.9 14.3 1.0
C A:LEU189 3.9 13.3 1.0
CB A:LEU189 4.0 14.5 1.0
CD2 A:LEU189 4.1 17.9 1.0
CB A:PHE191 4.1 4.9 1.0
N A:CYS212 4.1 2.5 1.0
O A:HOH266 4.3 3.7 1.0
CG2 A:ILE144 4.3 2.0 1.0
CG2 A:ILE210 4.5 6.1 1.0
CG A:LEU189 4.5 16.1 1.0
C A:ASP190 4.6 11.8 1.0
N A:ASP190 4.7 12.8 1.0
C A:ILE211 4.7 4.2 1.0
CD1 A:ILE47 4.7 4.8 1.0
O A:ILE211 4.8 4.8 1.0
CD1 A:LEU189 4.9 17.9 1.0
C A:CYS212 4.9 2.8 1.0
CG A:PHE191 5.0 5.2 1.0
O A:SER188 5.0 8.3 1.0
CA A:PHE191 5.0 6.3 1.0

Iodine binding site 4 out of 5 in 1huh

Go back to Iodine Binding Sites List in 1huh
Iodine binding site 4 out of 5 in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I523

b:42.6
occ:0.51
 N A:ASN75 3.5 13.7 1.0
OD2 A:ASP74 3.9 33.5 1.0
CB A:ASP74 4.0 24.3 1.0
C A:ASN75 4.0 12.6 1.0
CA A:ASN75 4.0 13.6 1.0
N A:ARG76 4.1 11.0 1.0
CG A:ASP74 4.2 28.7 1.0
CB A:ASN75 4.2 15.7 1.0
O A:ASN75 4.4 11.2 1.0
CA A:ASP74 4.5 19.8 1.0
C A:ASP74 4.5 17.8 1.0
CG A:ARG76 4.8 13.9 1.0
O A:HOH294 4.8 13.1 1.0
CA A:ARG76 4.9 10.1 1.0

Iodine binding site 5 out of 5 in 1huh

Go back to Iodine Binding Sites List in 1huh
Iodine binding site 5 out of 5 in the Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I524

b:21.9
occ:0.45
 O A:HOH381 3.0 27.6 1.0
NZ A:LYS113 3.3 10.1 1.0
CB A:PRO247 4.2 5.3 1.0
O A:HOH347 4.3 22.3 1.0
CD A:LYS113 4.3 5.1 1.0
CE A:LYS113 4.3 6.7 1.0
CA A:PRO247 4.5 5.6 1.0
O A:HOH384 4.5 27.9 1.0
CG A:PRO247 4.7 4.4 1.0

Reference:

V.Kumar, K.K.Kannan, P.Sathyamurthi. Differences in Anionic Inhibition of Human Carbonic Anhydrase I Revealed From the Structures of Iodide and Gold Cyanide Inhibitor Complexes. Acta Crystallogr.,Sect.D V. 50 731 1994.
ISSN: ISSN 0907-4449
PubMed: 15299369
DOI: 10.1107/S0907444994001873
Page generated: Sun Aug 11 12:19:28 2024

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