Atomistry » Zinc » PDB 4kjm-4kxc » 4knn
Atomistry »
  Zinc »
    PDB 4kjm-4kxc »
      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

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy