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Zinc 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:

Chlorine (Cl) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4knn

Go back to Zinc Binding Sites List in 4knn
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn301

b:9.2
occ:1.00
 N19 B:E1F302 1.7 11.4 0.5
NE2 B:HIS96 2.0 10.4 1.0
NE2 B:HIS98 2.1 7.7 1.0
ND1 B:HIS121 2.1 8.1 1.0
N19 B:E1F302 2.1 9.0 0.5
S16 B:E1F302 2.9 16.2 0.5
O17 B:E1F302 2.9 9.2 0.5
CD2 B:HIS96 3.0 8.5 1.0
CE1 B:HIS121 3.0 9.1 1.0
CD2 B:HIS98 3.0 9.8 1.0
CE1 B:HIS96 3.1 8.4 1.0
S16 B:E1F302 3.1 8.9 0.5
CE1 B:HIS98 3.1 9.4 1.0
O17 B:E1F302 3.1 14.3 0.5
CG B:HIS121 3.1 7.5 1.0
CB B:HIS121 3.5 8.1 1.0
OG1 B:THR201 3.8 9.7 1.0
O18 B:E1F302 4.0 10.3 0.5
C3 B:E1F302 4.1 11.4 0.5
C4 B:E1F302 4.1 12.1 0.5
OE1 B:GLU108 4.1 11.5 1.0
NE2 B:HIS121 4.1 8.4 1.0
CG B:HIS96 4.2 7.5 1.0
ND1 B:HIS96 4.2 8.8 1.0
ND1 B:HIS98 4.2 9.0 1.0
CG B:HIS98 4.2 9.7 1.0
C3 B:E1F302 4.2 16.6 0.5
CD2 B:HIS121 4.2 7.8 1.0
O18 B:E1F302 4.3 13.5 0.5
C4 B:E1F302 4.4 18.4 0.5

Zinc binding site 2 out of 2 in 4knn

Go back to Zinc Binding Sites List in 4knn
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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
A:Zn301

b:8.2
occ:1.00
 N19 A:E1F302 1.9 11.9 1.0
NE2 A:HIS98 2.0 7.8 1.0
NE2 A:HIS96 2.0 8.4 1.0
ND1 A:HIS121 2.0 9.3 1.0
O17 A:E1F302 2.9 11.2 1.0
CE1 A:HIS121 2.9 8.6 1.0
S16 A:E1F302 3.0 11.6 1.0
CD2 A:HIS96 3.0 7.6 1.0
CE1 A:HIS96 3.0 9.3 1.0
CE1 A:HIS98 3.0 9.8 1.0
CD2 A:HIS98 3.1 8.5 1.0
CG A:HIS121 3.1 7.6 1.0
CB A:HIS121 3.6 7.1 1.0
OG1 A:THR201 3.7 8.9 1.0
C3 A:E1F302 4.1 13.6 1.0
NE2 A:HIS121 4.1 7.4 1.0
O18 A:E1F302 4.1 12.5 1.0
C4 A:E1F302 4.1 16.0 1.0
OE1 A:GLU108 4.2 10.6 1.0
CG A:HIS96 4.2 7.7 1.0
ND1 A:HIS96 4.2 9.2 1.0
ND1 A:HIS98 4.2 8.5 1.0
CD2 A:HIS121 4.2 8.5 1.0
CG A:HIS98 4.2 8.4 1.0
CD A:GLU108 5.0 10.3 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: Sun Oct 27 01:19:09 2024

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