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Chlorine in PDB 6qut: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide

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

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

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide, PDB code: 6qut 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) 75.86 / 1.96
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 151.730, 151.730, 174.400, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 20.5

Other elements in 6qut:

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide 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 Benzenesulfonamide (pdb code 6qut). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide, PDB code: 6qut:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 1 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


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 Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:36.6
occ:1.00
 CL1 A:J8N302 0.0 36.6 1.0
C6 A:J8N302 1.7 31.7 1.0
C7 A:J8N302 2.7 34.9 1.0
C5 A:J8N302 2.7 33.7 1.0
O4 A:J8N302 3.1 38.3 1.0
S2 A:J8N302 3.1 37.7 1.0
O3 A:J8N302 3.2 35.6 1.0
CD2 A:LEU198 3.3 43.3 1.0
CG2 A:VAL143 3.5 32.3 1.0
C8 A:J8N302 4.0 34.9 1.0
C10 A:J8N302 4.0 36.1 1.0
CG2 A:VAL121 4.0 30.6 1.0
CG1 A:VAL121 4.1 32.2 1.0
CG A:LEU198 4.4 45.3 1.0
CA A:LEU198 4.4 35.6 1.0
C9 A:J8N302 4.5 35.7 1.0
CB A:LEU198 4.5 38.9 1.0
CB A:VAL121 4.7 32.2 1.0
CG1 A:VAL207 4.7 30.8 1.0
N1 A:J8N302 4.7 42.9 1.0
CD1 A:LEU141 4.8 34.3 1.0
CZ2 A:TRP209 4.9 34.0 1.0
CB A:VAL143 4.9 30.3 1.0
CD1 A:LEU198 4.9 45.7 1.0

Chlorine binding site 2 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 2 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


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 Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:34.3
occ:1.00
 CL1 B:J8N302 0.0 34.3 1.0
C6 B:J8N302 1.8 30.1 1.0
C7 B:J8N302 2.8 32.8 1.0
C5 B:J8N302 2.8 35.0 1.0
O4 B:J8N302 3.1 31.6 1.0
O3 B:J8N302 3.2 28.4 1.0
S2 B:J8N302 3.2 34.9 1.0
CD2 B:LEU198 3.3 33.7 1.0
CG2 B:VAL143 3.4 26.9 1.0
CG1 B:VAL121 3.9 27.0 1.0
CG2 B:VAL121 4.0 28.2 1.0
C8 B:J8N302 4.1 33.8 1.0
C10 B:J8N302 4.1 36.9 1.0
CG B:LEU198 4.4 34.2 1.0
CA B:LEU198 4.5 26.6 1.0
C9 B:J8N302 4.6 37.8 1.0
CB B:VAL121 4.6 26.1 1.0
CG1 B:VAL207 4.7 25.8 1.0
CB B:LEU198 4.7 29.6 1.0
CB B:VAL143 4.9 25.4 1.0
N1 B:J8N302 4.9 35.8 1.0
CD1 B:LEU198 4.9 35.5 1.0
CZ2 B:TRP209 4.9 23.1 1.0
CD1 B:LEU141 4.9 26.5 1.0
CG2 B:VAL207 4.9 25.8 1.0

Chlorine binding site 3 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 3 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


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 Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:30.8
occ:1.00
 CL1 C:J8N302 0.0 30.8 1.0
C6 C:J8N302 1.8 27.0 1.0
C7 C:J8N302 2.7 27.9 1.0
C5 C:J8N302 2.8 25.1 1.0
O4 C:J8N302 3.1 28.5 1.0
O3 C:J8N302 3.1 27.4 1.0
S2 C:J8N302 3.2 29.4 1.0
CD2 C:LEU198 3.2 35.2 1.0
CG2 C:VAL143 3.5 22.5 1.0
CG1 C:VAL121 3.9 22.6 1.0
C8 C:J8N302 4.0 31.7 1.0
C10 C:J8N302 4.0 29.9 1.0
CG2 C:VAL121 4.1 21.1 1.0
CG C:LEU198 4.2 33.7 1.0
CA C:LEU198 4.4 23.3 1.0
C9 C:J8N302 4.5 30.0 1.0
CB C:LEU198 4.5 26.7 1.0
CB C:VAL121 4.6 21.9 1.0
CD1 C:LEU198 4.7 37.7 1.0
CG1 C:VAL207 4.7 22.7 1.0
N1 C:J8N302 4.8 28.7 1.0
CB C:VAL143 4.9 22.2 1.0
CZ2 C:TRP209 4.9 23.5 1.0

Chlorine binding site 4 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 4 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


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 Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:37.7
occ:1.00
 CL1 C:J8N303 0.0 37.7 1.0
C6 C:J8N303 1.8 24.7 1.0
C7 C:J8N303 2.6 26.8 1.0
C5 C:J8N303 2.8 26.2 1.0
S2 C:J8N303 3.2 28.0 1.0
N1 C:J8N303 3.2 28.9 1.0
O3 C:J8N303 3.3 29.0 1.0
C14 C:J8N302 3.6 52.5 1.0
NH1 D:ARG130 3.8 37.1 1.0
C8 C:J8N303 3.9 24.6 1.0
C10 C:J8N303 4.0 25.6 1.0
C13 C:J8N302 4.2 44.3 1.0
C15 C:J8N302 4.2 50.6 1.0
CZ D:ARG130 4.4 34.6 1.0
S12 C:J8N302 4.4 38.4 1.0
O C:HOH479 4.5 45.1 1.0
C9 C:J8N303 4.6 26.5 1.0
O4 C:J8N303 4.6 26.5 1.0
NH2 D:ARG130 4.9 38.5 1.0
NE D:ARG130 4.9 32.9 1.0

Chlorine binding site 5 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 5 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:34.7
occ:1.00
 CL1 D:J8N302 0.0 34.7 1.0
C6 D:J8N302 1.8 31.7 1.0
C7 D:J8N302 2.7 30.8 1.0
C5 D:J8N302 2.8 31.6 1.0
O3 D:J8N302 3.1 34.8 1.0
S2 D:J8N302 3.2 33.2 1.0
O4 D:J8N302 3.2 28.0 1.0
CG2 D:VAL143 3.5 26.0 1.0
CG D:LEU198 3.7 31.6 1.0
CG1 D:VAL121 3.9 28.6 1.0
C8 D:J8N302 3.9 34.5 1.0
CG2 D:VAL121 4.0 27.4 1.0
C10 D:J8N302 4.0 34.8 1.0
CD1 D:LEU198 4.1 31.3 1.0
CA D:LEU198 4.4 29.4 1.0
C9 D:J8N302 4.5 32.3 1.0
CB D:LEU198 4.6 31.2 1.0
CB D:VAL121 4.6 25.2 1.0
CD2 D:LEU198 4.7 32.6 1.0
CD1 D:LEU141 4.8 35.6 1.0
N1 D:J8N302 4.8 32.9 1.0
CG1 D:VAL207 4.8 28.3 1.0
CB D:VAL143 4.9 27.7 1.0
CZ2 D:TRP209 4.9 28.0 1.0

Chlorine binding site 6 out of 6 in 6qut

Go back to Chlorine Binding Sites List in 6qut
Chlorine binding site 6 out of 6 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:38.1
occ:1.00
 CL1 D:J8N303 0.0 38.1 1.0
C6 D:J8N303 1.8 26.7 1.0
C7 D:J8N303 2.6 30.1 1.0
O D:HOH471 2.8 51.6 1.0
C5 D:J8N303 2.9 28.2 1.0
N1 D:J8N303 3.2 30.1 1.0
S2 D:J8N303 3.3 28.8 1.0
O3 D:J8N303 3.3 30.5 1.0
C18 D:J8N302 3.4 58.9 1.0
NH1 C:ARG130 3.9 36.9 1.0
C8 D:J8N303 4.0 25.2 1.0
C13 D:J8N302 4.0 47.2 1.0
C17 D:J8N302 4.0 55.3 1.0
C10 D:J8N303 4.1 26.9 1.0
S12 D:J8N302 4.3 41.0 1.0
CZ C:ARG130 4.4 33.8 1.0
O D:HOH415 4.6 52.0 1.0
C9 D:J8N303 4.6 27.7 1.0
O4 D:J8N303 4.7 28.4 1.0
NH2 C:ARG130 4.9 34.9 1.0
C14 D:J8N302 4.9 46.5 1.0
C16 D:J8N302 5.0 52.2 1.0
NE C:ARG130 5.0 31.7 1.0

Reference:

J.Leitans, K.Tars. Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide To Be Published.
Page generated: Mon Jul 29 14:09:36 2024

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