Chlorine in PDB 7pom: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide

Enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide

All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide, PDB code: 7pom was solved by J.Leitans, K.Tars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.01 / 1.98
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 152.66, 152.66, 171.59, 90, 90, 120
R / Rfree (%) 17.6 / 21.4

Other elements in 7pom:

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide (pdb code 7pom). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide, PDB code: 7pom:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7pom

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Chlorine binding site 1 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:80.3
occ:1.00
 CL A:7VZ302 0.0 80.3 1.0
C10 A:7VZ302 1.8 41.7 1.0
O15 A:7VZ302 2.7 46.0 1.0
C9 A:7VZ302 2.8 39.8 1.0
C11 A:7VZ302 2.8 39.8 1.0
C14 A:7VZ302 3.1 42.4 1.0
OE1 A:GLN67 3.3 51.1 1.0
ND2 A:ASN62 3.7 47.9 1.0
O A:HOH535 4.0 61.8 1.0
C8 A:7VZ302 4.1 36.1 1.0
C12 A:7VZ302 4.1 36.0 1.0
O16 A:7VZ302 4.4 44.8 1.0
CG A:ASN62 4.5 39.2 1.0
CD A:GLN67 4.5 47.0 1.0
C7 A:7VZ302 4.6 34.5 1.0
OD1 A:ASN62 4.7 40.0 1.0
CB A:HIS64 4.8 55.4 1.0
CG2 A:THR200 5.0 40.8 1.0

Chlorine binding site 2 out of 4 in 7pom

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Chlorine binding site 2 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:82.5
occ:1.00
 CL B:7VZ302 0.0 82.5 1.0
C10 B:7VZ302 1.8 42.6 1.0
C9 B:7VZ302 2.8 38.5 1.0
O15 B:7VZ302 2.8 42.4 1.0
C11 B:7VZ302 2.8 37.1 1.0
O B:HOH418 2.9 42.1 1.0
C14 B:7VZ302 3.2 40.6 1.0
O B:HOH515 3.5 40.5 1.0
OE1 B:GLN67 3.5 45.7 1.0
ND2 B:ASN62 3.7 47.2 1.0
C8 B:7VZ302 4.1 30.5 1.0
C12 B:7VZ302 4.1 33.0 1.0
CG B:ASN62 4.5 38.7 1.0
CB B:HIS64 4.5 43.7 1.0
O16 B:7VZ302 4.6 39.1 1.0
C7 B:7VZ302 4.6 28.6 1.0
OD1 B:ASN62 4.7 35.2 1.0
CD B:GLN67 4.8 43.9 1.0
CG2 B:THR200 4.8 31.7 1.0
ND1 B:HIS64 5.0 53.9 1.0

Chlorine binding site 3 out of 4 in 7pom

Go back to Chlorine Binding Sites List in 7pom
Chlorine binding site 3 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:81.1
occ:1.00
 CL C:7VZ302 0.0 81.1 1.0
C10 C:7VZ302 1.8 44.2 1.0
O15 C:7VZ302 2.6 50.2 1.0
C9 C:7VZ302 2.8 39.2 1.0
C11 C:7VZ302 2.8 42.2 1.0
C14 C:7VZ302 3.1 45.6 1.0
OE1 C:GLN67 3.5 53.4 1.0
ND2 C:ASN62 3.5 40.4 1.0
O C:HOH523 3.8 45.8 1.0
C8 C:7VZ302 4.1 33.9 1.0
C12 C:7VZ302 4.1 35.1 1.0
CG C:ASN62 4.3 35.1 1.0
O16 C:7VZ302 4.5 51.4 1.0
OD1 C:ASN62 4.5 32.5 1.0
CD C:GLN67 4.6 49.4 1.0
C7 C:7VZ302 4.6 33.3 1.0
CB C:HIS64 4.9 41.6 1.0
OG1 C:THR200 4.9 35.1 1.0
C23 C:7VZ302 5.0 48.4 1.0

Chlorine binding site 4 out of 4 in 7pom

Go back to Chlorine Binding Sites List in 7pom
Chlorine binding site 4 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:78.3
occ:1.00
 CL D:7VZ302 0.0 78.3 1.0
C10 D:7VZ302 1.8 38.6 1.0
O15 D:7VZ302 2.6 34.4 1.0
C9 D:7VZ302 2.7 33.4 1.0
O D:HOH424 2.7 40.8 1.0
C11 D:7VZ302 2.8 34.7 1.0
C14 D:7VZ302 3.1 35.2 1.0
O D:HOH555 3.3 52.5 1.0
OE1 D:GLN67 3.4 45.7 1.0
ND2 D:ASN62 3.6 28.4 1.0
C8 D:7VZ302 4.0 29.2 1.0
C12 D:7VZ302 4.1 27.6 1.0
O16 D:7VZ302 4.4 40.8 1.0
CG D:ASN62 4.5 25.9 1.0
C7 D:7VZ302 4.5 26.7 1.0
CD D:GLN67 4.6 39.4 1.0
OD1 D:ASN62 4.8 24.7 1.0
C23 D:7VZ302 4.8 45.9 1.0
OG1 D:THR200 4.8 38.0 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, V.Paketuryte-Latve, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, L.Stancaitis, A.Mickeviciute, J.Jachno, L.Jezepcikas, V.Linkuviene, A.Sakalauskas, E.Manakova, S.Grazulis, J.Matuliene, K.Tars, D.Matulis. Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates As High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci V. 23 2021.
ISSN: ESSN 1422-0067
PubMed: 35008553
DOI: 10.3390/IJMS23010130
Page generated: Tue Jul 30 02:35:31 2024

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