Atomistry » Zinc » PDB 4kjv-4kxq » 4knn
Atomistry »
  Zinc »
    PDB 4kjv-4kxq »
      4knn »

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

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy