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Zinc in PDB 4pyy: Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor, PDB code: 4pyy 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) 23.76 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.240, 41.519, 71.936, 90.00, 104.42, 90.00
R / Rfree (%) 14.9 / 20

Other elements in 4pyy:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor (pdb code 4pyy). 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 Inhibitor, PDB code: 4pyy:

Zinc binding site 1 out of 1 in 4pyy

Go back to Zinc Binding Sites List in 4pyy
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with Inhibitor


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 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.3
occ:1.00
 N10 A:V14302 1.9 5.5 0.5
N10 A:V14302 2.0 10.7 0.5
NE2 A:HIS94 2.0 6.5 1.0
NE2 A:HIS96 2.0 6.5 1.0
ND1 A:HIS119 2.1 5.5 1.0
CD2 A:HIS94 3.0 6.5 1.0
CD2 A:HIS96 3.0 6.3 1.0
CE1 A:HIS119 3.0 5.2 1.0
S7 A:V14302 3.1 5.7 0.5
CE1 A:HIS96 3.1 6.1 1.0
O9 A:V14302 3.1 5.5 0.5
CE1 A:HIS94 3.1 6.3 1.0
CG A:HIS119 3.2 5.2 1.0
S7 A:V14302 3.2 11.2 0.5
O9 A:V14302 3.3 12.6 0.5
F20 A:V14302 3.3 18.5 0.5
CB A:HIS119 3.6 5.4 1.0
OE1 A:GLU106 3.9 6.5 1.0
OG1 A:THR199 3.9 5.8 1.0
C5 A:V14302 4.0 16.6 0.5
C4 A:V14302 4.0 14.7 0.5
O8 A:V14302 4.1 5.3 0.5
CG A:HIS94 4.1 6.3 1.0
CG A:HIS96 4.2 6.1 1.0
ND1 A:HIS94 4.2 6.0 1.0
NE2 A:HIS119 4.2 5.4 1.0
ND1 A:HIS96 4.2 6.0 1.0
CD2 A:HIS119 4.3 5.4 1.0
C4 A:V14302 4.4 6.5 0.5
O8 A:V14302 4.4 11.9 0.5
C26 A:V14302 4.6 11.9 0.5
F20 A:V14302 4.9 8.0 0.5
CD A:GLU106 4.9 7.0 1.0

Reference:

V.Dudutiene, J.Matuliene, A.Smirnov, D.D.Timm, A.Zubriene, L.Baranauskiene, V.Morkunaite, J.Smirnoviene, V.Michailoviene, V.Juozapaitiene, A.Mickeviciute, J.Kazokaite, S.Baksyte, A.Kasiliauskaite, J.Jachno, J.Revuckiene, M.Kisonaite, V.Pilipuityte, E.Ivanauskaite, G.Milinaviciute, V.Smirnovas, V.Petrikaite, V.Kairys, V.Petrauskas, P.Norvaisas, D.Linge, P.Gibieza, E.Capkauskaite, A.Zaksauskas, E.Kazlauskas, E.Manakova, S.Grazulis, J.E.Ladbury, D.Matulis. Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem. V. 57 9435 2014.
ISSN: ISSN 0022-2623
PubMed: 25358084
DOI: 10.1021/JM501003K
Page generated: Sun Oct 27 06:12:15 2024

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