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Zinc in PDB 4q6e: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide, PDB code: 4q6e 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) 39.88 / 1.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.237, 41.241, 72.189, 90.00, 104.30, 90.00
R / Rfree (%) 13 / 15.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide (pdb code 4q6e). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide, PDB code: 4q6e:

Zinc binding site 1 out of 1 in 4q6e

Go back to Zinc Binding Sites List in 4q6e
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide


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 II with 4-{[3- (3,5-Dimethyl-1H-Pyrazol-1-Yl)-3-Oxopropyl]Amino}Benzene-1- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.4
occ:1.00
 N1 A:KR5305 1.9 6.6 1.0
ND1 A:HIS119 2.0 6.1 1.0
NE2 A:HIS94 2.0 6.7 1.0
NE2 A:HIS96 2.1 6.5 1.0
CE1 A:HIS119 2.9 6.7 1.0
O3 A:KR5305 3.0 6.9 1.0
CD2 A:HIS94 3.0 7.0 1.0
CD2 A:HIS96 3.0 7.1 1.0
S2 A:KR5305 3.0 7.0 1.0
CE1 A:HIS94 3.0 7.0 1.0
CE1 A:HIS96 3.1 8.5 1.0
CG A:HIS119 3.1 6.4 1.0
CB A:HIS119 3.6 7.1 1.0
O A:HOH415 3.7 11.8 1.0
OG1 A:THR199 3.9 7.0 1.0
OE1 A:GLU106 4.0 7.5 1.0
O4 A:KR5305 4.1 7.3 1.0
NE2 A:HIS119 4.1 6.7 1.0
ND1 A:HIS94 4.2 7.5 1.0
CG A:HIS94 4.2 7.1 1.0
C5 A:KR5305 4.2 7.7 1.0
CG A:HIS96 4.2 6.9 1.0
ND1 A:HIS96 4.2 8.1 1.0
CD2 A:HIS119 4.2 6.7 1.0
O A:HOH539 4.8 19.6 1.0
C6 A:KR5305 4.8 8.7 1.0
CD A:GLU106 4.9 7.3 1.0
C10 A:KR5305 5.0 8.7 1.0

Reference:

K.Rutkauskas, A.Zubriene, I.Tumosiene, K.Kantminiene, M.Kazemekaite, A.Smirnov, J.Kazokaite, V.Morkunaite, E.Capkauskaite, E.Manakova, S.Grazulis, Z.J.Beresnevicius, D.Matulis. 4-Amino-Substituted Benzenesulfonamides As Inhibitors of Human Carbonic Anhydrases. Molecules V. 19 17356 2014.
ISSN: ESSN 1420-3049
PubMed: 25353386
DOI: 10.3390/MOLECULES191117356
Page generated: Sun Oct 27 06:17:13 2024

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