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Zinc in PDB 6ykc: Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic

Enzymatic activity of Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic

All present enzymatic activity of Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic:
4.2.1.1;

Protein crystallography data

The structure of Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic, PDB code: 6ykc was solved by M.Kugler, J.Brynda, K.Pospisilova, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.57 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.958, 41.210, 72.138, 90.00, 103.86, 90.00
R / Rfree (%) 14.7 / 17.9

Other elements in 6ykc:

The structure of Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic also contains other interesting chemical elements:

Cobalt (Co) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic (pdb code 6ykc). 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 Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic, PDB code: 6ykc:

Zinc binding site 1 out of 1 in 6ykc

Go back to Zinc Binding Sites List in 6ykc
Zinc binding site 1 out of 1 in the Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:11.0
occ:1.00
 N1 A:OY5303 1.8 17.5 0.2
N1 A:OY8302 2.0 4.0 0.3
NE2 A:HIS94 2.0 11.0 1.0
NE2 A:HIS96 2.1 12.4 1.0
ND1 A:HIS119 2.1 10.7 1.0
CE1 A:HIS119 3.0 11.5 1.0
S1 A:OY5303 3.0 23.7 0.2
CD2 A:HIS94 3.0 11.1 1.0
CE1 A:HIS94 3.0 11.0 1.0
CE1 A:HIS96 3.0 12.9 1.0
CD2 A:HIS96 3.0 10.6 1.0
S1 A:OY8302 3.1 10.2 0.3
O1 A:OY8302 3.1 9.4 0.3
CG A:HIS119 3.2 10.9 1.0
O2 A:OY5303 3.3 21.4 0.2
O A:HOH405 3.4 20.4 0.5
C6 A:OY5303 3.5 22.8 0.2
CB A:HIS119 3.6 10.1 1.0
OG1 A:THR198 3.9 11.3 1.0
OE1 A:GLU106 4.0 11.7 1.0
O2 A:OY8302 4.1 7.8 0.3
NE2 A:HIS119 4.1 12.2 1.0
ND1 A:HIS94 4.1 11.6 1.0
CG A:HIS94 4.1 10.7 1.0
ND1 A:HIS96 4.2 12.0 1.0
CG A:HIS96 4.2 11.1 1.0
CD2 A:HIS119 4.2 10.4 1.0
O1 A:OY5303 4.3 18.8 0.2
O A:HOH609 4.3 17.8 0.5
C5 A:OY8302 4.3 14.2 0.3
C6 A:OY8302 4.4 11.6 0.3
CD A:GLU106 4.9 11.3 1.0
C5 A:OY5303 4.9 21.9 0.2

Reference:

B.Gruner, M.Kugler, S.El Anwar, J.Holub, J.Nekvinda, D.Bavol, Z.Ruzickova, K.Pospisilova, M.Fabry, V.Kral, J.Brynda, P.Rezacova. Cobalt Bis(Dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem 2020.
ISSN: ESSN 2192-6506
PubMed: 32955786
DOI: 10.1002/CPLU.202000574
Page generated: Tue Oct 29 15:09:32 2024

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