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Zinc in PDB 8r1i: Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

Enzymatic activity of Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

All present enzymatic activity of Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide, PDB code: 8r1i was solved by J.Kotschy, R.Gasper, R.Linser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.10 / 1.46
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.352, 41.595, 72.243, 90, 104.34, 90
R / Rfree (%) 16.8 / 19.2

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide (pdb code 8r1i). 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 (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide, PDB code: 8r1i:

Zinc binding site 1 out of 1 in 8r1i

Go back to Zinc Binding Sites List in 8r1i
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide


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 (Hcaii) in Complex with (R)-N-(3-Indol-1- Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:10.3
occ:0.36
 NP6 A:SBR301 1.9 15.2 0.8
ND1 A:HIS119 2.1 13.9 1.0
NE2 A:HIS94 2.1 17.3 1.0
NE2 A:HIS96 2.1 13.5 1.0
CE1 A:HIS119 2.9 12.1 1.0
CD2 A:HIS94 3.0 15.7 1.0
S13 A:SBR301 3.0 13.3 0.6
HE1 A:HIS119 3.0 14.5 1.0
O15 A:SBR301 3.1 13.7 0.7
CD2 A:HIS96 3.1 14.6 1.0
HD2 A:HIS94 3.1 18.8 1.0
CE1 A:HIS94 3.2 17.3 1.0
CG A:HIS119 3.2 12.7 1.0
CE1 A:HIS96 3.2 12.5 1.0
HD2 A:HIS96 3.2 17.6 1.0
HB2 A:HIS119 3.2 14.4 1.0
HE1 A:HIS96 3.4 15.1 1.0
HE1 A:HIS94 3.4 20.8 1.0
HG1 A:THR198 3.5 14.2 1.0
CB A:HIS119 3.6 12.0 1.0
HB3 A:HIS119 3.7 14.4 1.0
OG1 A:THR198 3.8 11.8 1.0
OE1 A:GLU106 3.9 13.5 1.0
O14 A:SBR301 4.0 13.3 0.7
NE2 A:HIS119 4.1 13.3 1.0
C10 A:SBR301 4.1 14.9 0.8
CG A:HIS94 4.2 14.8 1.0
HH2 A:TRP208 4.2 15.2 1.0
ND1 A:HIS94 4.2 14.7 1.0
CD2 A:HIS119 4.2 13.1 1.0
CG A:HIS96 4.2 14.2 1.0
ND1 A:HIS96 4.3 14.3 1.0
HC9 A:SBR301 4.6 19.2 0.7
C09 A:SBR301 4.7 16.0 0.6
HG23 A:THR199 4.8 20.9 1.0
HE2 A:HIS119 4.8 16.0 1.0
CD A:GLU106 4.9 14.1 1.0
C11 A:SBR301 4.9 17.1 0.8
HG11 A:VAL142 5.0 16.7 1.0
H11 A:SBR301 5.0 20.5 0.7
H A:THR198 5.0 16.8 1.0

Reference:

J.Kotschy, B.Soldner, H.Singh, S.K.Vasa, R.Linser. Microsecond Timescale Conformational Dynamics of A Small-Molecule Ligand Within the Active Site of A Protein. Angew.Chem.Int.Ed.Engl. 13947 2023.
ISSN: ESSN 1521-3773
PubMed: 37974542
DOI: 10.1002/ANIE.202313947
Page generated: Thu Oct 31 10:21:51 2024

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