Zinc in PDB 6wq9: Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid

Enzymatic activity of Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid

All present enzymatic activity of Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid, PDB code: 6wq9 was solved by J.T.Andring, J.E.Combs, C.Lomelino, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.13 / 1.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.312, 41.345, 72.285, 90.00, 104.36, 90.00
R / Rfree (%) 14.9 / 17.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid (pdb code 6wq9). 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 Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid, PDB code: 6wq9:

Zinc binding site 1 out of 1 in 6wq9

Go back to Zinc Binding Sites List in 6wq9
Zinc binding site 1 out of 1 in the Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-Ylmethyl)(4- Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:7.4
occ:1.00
 H381 A:U7J303 1.8 9.7 1.0
N38 A:U7J303 1.9 8.1 1.0
ND1 A:HIS119 2.0 7.6 1.0
NE2 A:HIS94 2.0 7.3 1.0
NE2 A:HIS96 2.0 7.1 1.0
H382 A:U7J303 2.1 9.7 1.0
CE1 A:HIS119 2.9 6.2 1.0
CD2 A:HIS94 3.0 7.3 1.0
CD2 A:HIS96 3.0 7.3 1.0
HE1 A:HIS119 3.0 7.5 1.0
CE1 A:HIS94 3.0 7.9 1.0
CE1 A:HIS96 3.1 8.2 1.0
S35 A:U7J303 3.1 8.0 1.0
O37 A:U7J303 3.1 8.5 1.0
CG A:HIS119 3.1 6.3 1.0
HD2 A:HIS96 3.2 8.8 1.0
HD2 A:HIS94 3.2 8.7 1.0
HB2 A:HIS119 3.2 7.8 1.0
HE1 A:HIS94 3.2 9.5 1.0
HE1 A:HIS96 3.3 9.9 1.0
HG1 A:THR199 3.5 8.9 1.0
CB A:HIS119 3.6 6.5 1.0
H31 A:GOL304 3.7 24.0 1.0
O A:HOH492 3.7 26.2 1.0
HB3 A:HIS119 3.7 7.8 1.0
OG1 A:THR199 3.9 7.4 1.0
OE1 A:GLU106 4.0 8.3 1.0
NE2 A:HIS119 4.1 8.2 1.0
O36 A:U7J303 4.1 8.2 1.0
ND1 A:HIS94 4.1 8.0 1.0
CG A:HIS94 4.1 7.9 1.0
ND1 A:HIS96 4.2 8.2 1.0
CG A:HIS96 4.2 7.1 1.0
CD2 A:HIS119 4.2 6.4 1.0
HH2 A:TRP209 4.2 10.4 1.0
C06 A:U7J303 4.2 9.3 1.0
C3 A:GOL304 4.6 20.0 1.0
H2 A:GOL304 4.6 20.9 1.0
H32 A:GOL304 4.7 24.0 1.0
H011 A:U7J303 4.8 11.6 1.0
HE2 A:HIS119 4.8 9.8 1.0
HG23 A:THR200 4.9 13.0 1.0
C01 A:U7J303 4.9 9.6 1.0
HG11 A:VAL143 4.9 10.3 1.0
HD1 A:HIS94 4.9 9.6 1.0
H051 A:U7J303 4.9 11.9 1.0
CD A:GLU106 4.9 8.1 1.0
HD1 A:HIS96 4.9 9.9 1.0
C05 A:U7J303 5.0 9.9 1.0

Reference:

A.Bonardi, A.Nocentini, S.Bua, J.Combs, C.L.Lomelino, J.Andring, L.Lucarini, S.Sgambellone, E.Masini, R.Mckenna, P.Gratteri, C.T.Supuran. Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed Through A Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32519851
DOI: 10.1021/ACS.JMEDCHEM.0C00733
Page generated: Wed Dec 16 13:06:22 2020

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