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Zinc in PDB 6sdj: Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol

Enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol, PDB code: 6sdj was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.44 / 1.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.359, 41.103, 72.174, 90.00, 104.19, 90.00
R / Rfree (%) 12.8 / 14

Other elements in 6sdj:

The structure of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol also contains other interesting chemical elements:

Mercury (Hg) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol (pdb code 6sdj). 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 Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol, PDB code: 6sdj:

Zinc binding site 1 out of 1 in 6sdj

Go back to Zinc Binding Sites List in 6sdj
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.1
occ:1.00
 NE2 A:HIS96 2.0 6.4 1.0
N A:J3K302 2.0 7.2 1.0
NE2 A:HIS94 2.0 6.6 1.0
ND1 A:HIS119 2.0 6.0 1.0
C A:J3K302 2.9 9.0 1.0
CE1 A:HIS119 2.9 6.1 1.0
CD2 A:HIS94 3.0 6.5 1.0
CD2 A:HIS96 3.0 6.4 1.0
CE1 A:HIS96 3.0 6.9 1.0
CE1 A:HIS94 3.0 6.8 1.0
HE1 A:HIS119 3.0 7.3 1.0
HD2 A:HIS94 3.1 7.8 1.0
CG A:HIS119 3.1 5.8 1.0
HD2 A:HIS96 3.1 7.7 1.0
HB2 A:HIS119 3.2 6.9 1.0
HE1 A:HIS96 3.2 8.3 1.0
HE1 A:HIS94 3.3 8.1 1.0
HG1 A:THR199 3.6 8.2 1.0
CB A:HIS119 3.6 5.8 1.0
HB3 A:HIS119 3.8 6.9 1.0
OG1 A:THR199 3.8 6.8 1.0
O A:HOH469 3.8 9.8 1.0
OE1 A:GLU106 4.0 6.7 1.0
O A:HOH557 4.1 11.8 1.0
NE2 A:HIS119 4.1 6.1 1.0
ND1 A:HIS96 4.1 7.3 1.0
CG A:HIS96 4.1 6.8 1.0
CG A:HIS94 4.1 6.5 1.0
ND1 A:HIS94 4.1 6.8 1.0
C1 A:J3K302 4.2 9.8 1.0
CD2 A:HIS119 4.2 6.2 1.0
HH2 A:TRP209 4.3 9.2 1.0
O1 A:J3K302 4.8 8.6 1.0
CD A:GLU106 4.8 6.6 1.0
HE2 A:HIS119 4.9 7.3 1.0
HD1 A:HIS96 4.9 8.7 1.0
HD1 A:HIS94 4.9 8.2 1.0
HG23 A:THR200 5.0 11.3 1.0

Reference:

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518
Page generated: Tue Oct 29 07:18:19 2024

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