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Chlorine in PDB 4kp5: Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide

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

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

Protein crystallography data

The structure of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide, PDB code: 4kp5 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) 73.13 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.297, 74.157, 91.395, 90.00, 108.81, 90.00
R / Rfree (%) 17.7 / 21.6

Other elements in 4kp5:

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

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide (pdb code 4kp5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide, PDB code: 4kp5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4kp5

Go back to Chlorine Binding Sites List in 4kp5
Chlorine binding site 1 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII 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 Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.1
occ:1.00
 CL1 A:E1F302 0.0 12.1 1.0
C2 A:E1F302 1.6 10.9 1.0
C21 A:E1F302 2.7 13.4 1.0
C3 A:E1F302 2.7 8.1 1.0
O18 A:E1F302 3.2 7.1 1.0
S16 A:E1F302 3.3 9.3 1.0
CG2 A:VAL141 3.3 9.3 1.0
O17 A:E1F302 3.3 8.9 1.0
CG A:LEU197 3.8 11.6 1.0
CG2 A:VAL206 3.9 8.1 1.0
CG1 A:VAL119 3.9 10.9 1.0
C1 A:E1F302 4.0 14.4 1.0
C4 A:E1F302 4.0 10.4 1.0
CD1 A:LEU139 4.1 13.1 1.0
CG2 A:VAL119 4.1 8.0 1.0
CA A:LEU197 4.4 8.2 1.0
C5 A:E1F302 4.5 15.6 1.0
CB A:LEU197 4.6 9.8 1.0
CD1 A:LEU197 4.6 15.1 1.0
CB A:VAL119 4.7 8.2 1.0
CD2 A:LEU197 4.7 15.2 1.0
CB A:VAL141 4.7 7.2 1.0
CG1 A:VAL206 4.8 8.3 1.0
N19 A:E1F302 4.8 7.8 1.0
CB A:LEU139 4.8 10.1 1.0
CB A:VAL206 4.9 9.6 1.0

Chlorine binding site 2 out of 4 in 4kp5

Go back to Chlorine Binding Sites List in 4kp5
Chlorine binding site 2 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII 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 Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:12.5
occ:1.00
 CL1 B:E1F302 0.0 12.5 1.0
C2 B:E1F302 1.7 11.6 1.0
C3 B:E1F302 2.7 8.7 1.0
C21 B:E1F302 2.7 11.4 1.0
O18 B:E1F302 3.2 5.7 1.0
S16 B:E1F302 3.3 7.5 1.0
O17 B:E1F302 3.3 7.8 1.0
CG2 B:VAL141 3.3 7.8 1.0
CG2 B:VAL206 3.9 9.7 1.0
C1 B:E1F302 4.0 12.8 1.0
CG1 B:VAL119 4.0 11.6 1.0
CG B:LEU197 4.0 9.5 1.0
CD1 B:LEU197 4.0 16.6 1.0
C4 B:E1F302 4.1 13.1 1.0
CD1 B:LEU139 4.1 13.0 1.0
CG2 B:VAL119 4.1 8.6 1.0
CA B:LEU197 4.5 5.9 1.0
C5 B:E1F302 4.6 15.3 1.0
CB B:VAL119 4.7 7.9 1.0
CG1 B:VAL206 4.7 9.9 1.0
CB B:VAL141 4.7 5.9 1.0
CB B:LEU197 4.8 7.2 1.0
N19 B:E1F302 4.8 8.7 1.0
CB B:LEU139 4.9 12.3 1.0
CB B:VAL206 5.0 8.1 1.0
CZ2 B:TRP208 5.0 6.9 1.0

Chlorine binding site 3 out of 4 in 4kp5

Go back to Chlorine Binding Sites List in 4kp5
Chlorine binding site 3 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII 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 Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:14.9
occ:1.00
 CL1 C:E1F302 0.0 14.9 1.0
C2 C:E1F302 1.7 18.9 1.0
C21 C:E1F302 2.6 16.3 1.0
C3 C:E1F302 2.7 15.7 1.0
O18 C:E1F302 3.0 12.7 1.0
S16 C:E1F302 3.3 13.8 1.0
CG2 C:VAL141 3.3 11.8 1.0
O17 C:E1F302 3.6 15.7 1.0
CG2 C:VAL206 3.8 11.9 1.0
CG1 C:VAL119 3.8 14.0 1.0
CG C:LEU197 3.8 11.8 1.0
C1 C:E1F302 4.0 22.6 1.0
C4 C:E1F302 4.0 18.2 1.0
CD1 C:LEU139 4.1 17.1 1.0
CG2 C:VAL119 4.3 17.0 1.0
CA C:LEU197 4.3 10.5 1.0
C5 C:E1F302 4.5 19.4 1.0
CB C:LEU197 4.5 12.8 1.0
CD2 C:LEU197 4.5 15.4 1.0
CB C:VAL119 4.6 13.5 1.0
CD1 C:LEU197 4.7 15.6 1.0
CB C:VAL141 4.7 8.8 1.0
CG1 C:VAL206 4.7 9.3 1.0
N19 C:E1F302 4.8 9.2 1.0
CB C:LEU139 4.8 13.2 1.0
CB C:VAL206 4.9 9.7 1.0
CG C:LEU139 5.0 12.9 1.0

Chlorine binding site 4 out of 4 in 4kp5

Go back to Chlorine Binding Sites List in 4kp5
Chlorine binding site 4 out of 4 in the Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII 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 4 of Crystal Structure of Catalytic Domain of Human Carbonic Anhydrase Isozyme XII with 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl) Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:11.3
occ:1.00
 CL1 D:E1F302 0.0 11.3 1.0
C2 D:E1F302 1.7 11.3 1.0
C21 D:E1F302 2.6 11.4 1.0
C3 D:E1F302 2.7 9.0 1.0
O18 D:E1F302 3.2 7.7 1.0
S16 D:E1F302 3.3 8.9 1.0
O17 D:E1F302 3.3 7.9 1.0
CG2 D:VAL141 3.3 9.0 1.0
CG2 D:VAL206 3.9 10.3 1.0
C1 D:E1F302 3.9 13.4 1.0
CD1 D:LEU139 3.9 13.1 1.0
CG D:LEU197 4.0 8.4 1.0
C4 D:E1F302 4.0 14.0 1.0
CG1 D:VAL119 4.1 9.2 1.0
CG2 D:VAL119 4.2 6.7 1.0
CA D:LEU197 4.4 7.4 1.0
C5 D:E1F302 4.5 13.2 1.0
CG1 D:VAL206 4.6 9.0 1.0
CB D:LEU197 4.7 8.4 1.0
CB D:VAL119 4.7 7.3 1.0
CB D:LEU139 4.7 8.5 1.0
CB D:VAL141 4.8 5.9 1.0
CD1 D:LEU197 4.8 11.8 1.0
CD2 D:LEU197 4.8 12.0 1.0
N19 D:E1F302 4.8 7.3 1.0
CB D:VAL206 4.9 8.2 1.0
CG D:LEU139 4.9 9.2 1.0
CZ2 D:TRP208 5.0 8.4 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: Fri Jul 11 17:53:05 2025

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