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Chlorine in PDB 4knn: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide, PDB code: 4knn was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.07 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.182, 57.470, 159.467, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 19.1

Other elements in 4knn:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide (pdb code 4knn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide, PDB code: 4knn:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4knn

Go back to Chlorine Binding Sites List in 4knn
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:10.2
occ:0.50
 CL1 B:E1F302 0.0 10.2 0.5
CL1 B:E1F302 0.6 13.7 0.5
C2 B:E1F302 1.8 11.6 0.5
C2 B:E1F302 2.1 17.3 0.5
C3 B:E1F302 2.8 11.4 0.5
C21 B:E1F302 2.8 13.3 0.5
C3 B:E1F302 3.0 16.6 0.5
C21 B:E1F302 3.0 17.2 0.5
O18 B:E1F302 3.1 10.3 0.5
O18 B:E1F302 3.2 13.5 0.5
S16 B:E1F302 3.2 16.2 0.5
S16 B:E1F302 3.2 8.9 0.5
O17 B:E1F302 3.3 14.3 0.5
CG2 B:VAL145 3.3 11.3 1.0
O17 B:E1F302 3.4 9.2 0.5
CD1 B:LEU200 3.7 16.8 1.0
CG B:LEU200 3.8 15.0 1.0
CG2 B:VAL209 3.9 11.5 1.0
CG1 B:VAL123 4.1 11.3 1.0
C4 B:E1F302 4.1 12.1 0.5
CG2 B:VAL123 4.1 10.7 1.0
CD1 B:LEU143 4.2 12.9 1.0
C1 B:E1F302 4.2 14.2 0.5
C4 B:E1F302 4.2 18.4 0.5
C1 B:E1F302 4.2 16.1 0.5
CA B:LEU200 4.4 10.5 1.0
C5 B:E1F302 4.6 12.6 0.5
CB B:LEU200 4.7 11.3 1.0
CB B:VAL123 4.7 9.2 1.0
CB B:VAL145 4.7 9.7 1.0
C5 B:E1F302 4.7 17.2 0.5
N19 B:E1F302 4.9 9.0 0.5
N19 B:E1F302 4.9 11.4 0.5
CG1 B:VAL209 4.9 9.8 1.0
CD2 B:LEU200 5.0 15.9 1.0
N B:LEU200 5.0 10.2 1.0

Chlorine binding site 2 out of 3 in 4knn

Go back to Chlorine Binding Sites List in 4knn
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:13.7
occ:0.50
 CL1 B:E1F302 0.0 13.7 0.5
CL1 B:E1F302 0.6 10.2 0.5
C2 B:E1F302 1.5 11.6 0.5
C2 B:E1F302 1.7 17.3 0.5
C21 B:E1F302 2.4 13.3 0.5
C21 B:E1F302 2.6 17.2 0.5
C3 B:E1F302 2.6 11.4 0.5
C3 B:E1F302 2.7 16.6 0.5
O17 B:E1F302 3.2 14.3 0.5
S16 B:E1F302 3.3 16.2 0.5
S16 B:E1F302 3.4 8.9 0.5
O17 B:E1F302 3.4 9.2 0.5
O18 B:E1F302 3.5 10.3 0.5
CG2 B:VAL145 3.5 11.3 1.0
CG1 B:VAL123 3.6 11.3 1.0
O18 B:E1F302 3.6 13.5 0.5
CG2 B:VAL123 3.6 10.7 1.0
C1 B:E1F302 3.8 14.2 0.5
C4 B:E1F302 3.8 12.1 0.5
C1 B:E1F302 3.8 16.1 0.5
C4 B:E1F302 4.0 18.4 0.5
CD1 B:LEU200 4.0 16.8 1.0
CG B:LEU200 4.1 15.0 1.0
CB B:VAL123 4.2 9.2 1.0
CD1 B:LEU143 4.2 12.9 1.0
C5 B:E1F302 4.3 12.6 0.5
C5 B:E1F302 4.4 17.2 0.5
CG2 B:VAL209 4.4 11.5 1.0
CA B:LEU200 4.9 10.5 1.0
N19 B:E1F302 4.9 11.4 0.5
C6 B:E1F302 4.9 17.7 0.5
CB B:VAL145 5.0 9.7 1.0
N19 B:E1F302 5.0 9.0 0.5
C6 B:E1F302 5.0 19.3 0.5

Chlorine binding site 3 out of 3 in 4knn

Go back to Chlorine Binding Sites List in 4knn
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-[(Pyrimidin-2-Ylsulfanyl)Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:14.6
occ:1.00
 CL1 A:E1F302 0.0 14.6 1.0
C2 A:E1F302 1.7 15.5 1.0
C3 A:E1F302 2.7 13.6 1.0
C21 A:E1F302 2.7 22.2 1.0
S16 A:E1F302 3.3 11.6 1.0
O18 A:E1F302 3.3 12.5 1.0
O17 A:E1F302 3.3 11.2 1.0
CG2 A:VAL145 3.5 10.4 1.0
CD1 A:LEU200 3.8 16.1 1.0
CG1 A:VAL123 3.9 9.8 1.0
CG2 A:VAL123 3.9 9.3 1.0
CG A:LEU200 3.9 15.1 1.0
C1 A:E1F302 4.0 23.0 1.0
C4 A:E1F302 4.0 16.0 1.0
CD1 A:LEU143 4.1 10.3 1.0
CG2 A:VAL209 4.2 9.6 1.0
C5 A:E1F302 4.5 19.6 1.0
CA A:LEU200 4.5 9.0 1.0
CB A:VAL123 4.6 7.9 1.0
CB A:LEU200 4.7 11.2 1.0
CB A:VAL145 4.8 9.3 1.0
N19 A:E1F302 4.9 11.9 1.0

Reference:

E.Capkauskaite, A.Zubriene, A.Smirnov, J.Torresan, M.Kisonaite, J.Kazokaite, J.Gylyte, V.Michailoviene, V.Jogaite, E.Manakova, S.Grazulis, S.Tumkevicius, D.Matulis. Benzenesulfonamides with Pyrimidine Moiety As Inhibitors of Human Carbonic Anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem. V. 21 6937 2013.
ISSN: ISSN 0968-0896
PubMed: 24103428
DOI: 10.1016/J.BMC.2013.09.029
Page generated: Sat Dec 12 10:50:56 2020

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