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Cobalt in PDB 6ykh: Metala-Carborane Di-Ethyl-Sulfonamide (Cis Isomer) in Complex with Ca IX Mimic

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

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

Protein crystallography data

The structure of Metala-Carborane Di-Ethyl-Sulfonamide (Cis Isomer) in Complex with Ca IX Mimic, PDB code: 6ykh 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) 40.54 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.722, 41.077, 71.391, 90.00, 103.68, 90.00
R / Rfree (%) 14.9 / 18.5

Other elements in 6ykh:

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

Zinc (Zn) 1 atom

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Metala-Carborane Di-Ethyl-Sulfonamide (Cis Isomer) in Complex with Ca IX Mimic (pdb code 6ykh). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total only one binding site of Cobalt was determined in the Metala-Carborane Di-Ethyl-Sulfonamide (Cis Isomer) in Complex with Ca IX Mimic, PDB code: 6ykh:

Cobalt binding site 1 out of 1 in 6ykh

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


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Metala-Carborane Di-Ethyl-Sulfonamide (Cis Isomer) in Complex with Ca IX Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co302

b:12.8
occ:0.50
 CO1 A:OWK302 0.0 12.8 0.5
B20 A:OWK302 2.0 14.0 0.5
B9 A:OWK302 2.1 14.0 0.5
C1 A:OWK302 2.1 14.1 0.5
B18 A:OWK302 2.1 13.6 0.5
C4 A:OWK302 2.1 13.1 0.5
C14 A:OWK302 2.1 11.9 0.5
C2 A:OWK302 2.1 13.2 0.5
B10 A:OWK302 2.1 13.0 0.5
B7 A:OWK302 2.2 12.6 0.5
B8 A:OWK302 2.2 13.7 0.5
C5 A:OWK302 3.1 11.7 0.5
C7 A:OWK302 3.1 12.4 0.5
B16 A:OWK302 3.3 14.5 0.5
B1 A:OWK302 3.3 13.9 0.5
B17 A:OWK302 3.4 14.4 0.5
B2 A:OWK302 3.4 14.5 0.5
B11 A:OWK302 3.4 13.1 0.5
B15 A:OWK302 3.4 14.1 0.5
B13 A:OWK302 3.4 13.5 0.5
B3 A:OWK302 3.4 14.1 0.5
B6 A:OWK302 3.4 13.3 0.5
B5 A:OWK302 3.4 13.9 0.5
NE2 A:HIS64 3.7 25.6 0.5
O A:HOH405 3.7 20.6 0.5
B12 A:OWK302 3.9 14.2 0.5
C8 A:OWK302 4.0 14.9 0.5
B4 A:OWK302 4.0 14.0 0.5
NE2 A:GLN92 4.1 14.7 0.4
NE2 A:GLN92 4.2 17.5 0.6
OG1 A:THR199 4.4 15.1 1.0
CE1 A:HIS64 4.4 23.0 0.5
C6 A:OWK302 4.5 12.0 0.5
O A:HOH464 4.7 21.5 0.5
CD2 A:HIS64 4.7 22.6 0.5
ND2 A:ASN62 4.9 16.5 0.5
CD A:GLN92 5.0 15.8 0.4

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: Sun Dec 13 10:54:26 2020

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