Cobalt 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 Binding Sites:
The binding sites of Cobalt 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 Cobalt atom.
In total 2 binding sites of Cobalt where determined in the
Metala-Carborane Di-Ethyl-Sulfonamide (Trans Isomer) in Complex with Ca IX Mimic, PDB code: 6ykc:
Jump to Cobalt binding site number:
1;
2;
Cobalt binding site 1 out
of 2 in 6ykc
Go back to
Cobalt Binding Sites List in 6ykc
Cobalt binding site 1 out
of 2 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 Cobalt with other atoms in the Co 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:Co302
b:17.1
occ:0.30
|
CO1
|
A:OY8302
|
0.0
|
17.1
|
0.3
|
C1
|
A:OY5303
|
1.3
|
20.5
|
0.2
|
C4
|
A:OY5303
|
1.3
|
20.5
|
0.2
|
B9
|
A:OY5303
|
1.5
|
21.1
|
0.2
|
B7
|
A:OY5303
|
1.6
|
20.5
|
0.2
|
B8
|
A:OY5303
|
1.7
|
20.7
|
0.2
|
CO1
|
A:OY5303
|
1.8
|
18.0
|
0.2
|
B5
|
A:OY5303
|
1.8
|
21.3
|
0.2
|
B1
|
A:OY5303
|
1.9
|
21.6
|
0.2
|
B6
|
A:OY5303
|
2.0
|
21.3
|
0.2
|
C3
|
A:OY8302
|
2.0
|
17.8
|
0.3
|
B2
|
A:OY5303
|
2.0
|
21.5
|
0.2
|
B9
|
A:OY8302
|
2.0
|
16.0
|
0.3
|
B18
|
A:OY8302
|
2.1
|
17.1
|
0.3
|
C1
|
A:OY8302
|
2.1
|
17.2
|
0.3
|
B3
|
A:OY5303
|
2.1
|
21.7
|
0.2
|
C4
|
A:OY8302
|
2.1
|
17.8
|
0.3
|
C2
|
A:OY8302
|
2.1
|
16.9
|
0.3
|
B14
|
A:OY8302
|
2.1
|
15.7
|
0.3
|
B7
|
A:OY8302
|
2.1
|
17.4
|
0.3
|
B10
|
A:OY8302
|
2.2
|
16.0
|
0.3
|
B8
|
A:OY8302
|
2.2
|
16.6
|
0.3
|
B4
|
A:OY5303
|
2.2
|
22.1
|
0.2
|
C5
|
A:OY5303
|
2.8
|
21.9
|
0.2
|
C5
|
A:OY8302
|
3.0
|
14.2
|
0.3
|
C7
|
A:OY8302
|
3.1
|
18.3
|
0.3
|
B1
|
A:OY8302
|
3.3
|
16.9
|
0.3
|
B16
|
A:OY8302
|
3.3
|
17.6
|
0.3
|
B17
|
A:OY8302
|
3.4
|
17.6
|
0.3
|
B15
|
A:OY8302
|
3.4
|
18.2
|
0.3
|
B2
|
A:OY8302
|
3.4
|
16.7
|
0.3
|
B11
|
A:OY8302
|
3.4
|
17.1
|
0.3
|
B13
|
A:OY8302
|
3.4
|
17.3
|
0.3
|
B6
|
A:OY8302
|
3.4
|
17.9
|
0.3
|
B3
|
A:OY8302
|
3.4
|
17.7
|
0.3
|
B5
|
A:OY8302
|
3.4
|
17.7
|
0.3
|
B18
|
A:OY5303
|
3.4
|
20.7
|
0.2
|
B10
|
A:OY5303
|
3.5
|
20.5
|
0.2
|
O
|
A:HOH409
|
3.5
|
20.0
|
0.5
|
C3
|
A:OY5303
|
3.6
|
20.6
|
0.2
|
NE2
|
A:HIS64
|
3.6
|
21.4
|
0.5
|
B14
|
A:OY5303
|
3.6
|
20.4
|
0.2
|
O
|
A:HOH405
|
3.7
|
20.4
|
0.5
|
C2
|
A:OY5303
|
3.7
|
20.6
|
0.2
|
C6
|
A:OY5303
|
3.7
|
22.8
|
0.2
|
B12
|
A:OY8302
|
3.9
|
17.9
|
0.3
|
NE2
|
A:GLN92
|
3.9
|
14.7
|
0.6
|
B4
|
A:OY8302
|
4.0
|
17.6
|
0.3
|
C8
|
A:OY8302
|
4.0
|
17.8
|
0.3
|
OE1
|
A:GLN92
|
4.2
|
15.4
|
0.4
|
C7
|
A:OY5303
|
4.2
|
19.9
|
0.2
|
OG1
|
A:THR199
|
4.3
|
18.0
|
1.0
|
C6
|
A:OY8302
|
4.4
|
11.6
|
0.3
|
CE1
|
A:HIS64
|
4.5
|
19.0
|
0.5
|
O
|
A:HOH609
|
4.5
|
17.8
|
0.5
|
CD2
|
A:HIS64
|
4.5
|
18.7
|
0.5
|
NE2
|
A:GLN92
|
4.8
|
15.4
|
0.4
|
OE1
|
A:GLN67
|
4.8
|
29.9
|
1.0
|
ND2
|
A:ASN62
|
4.8
|
13.6
|
0.5
|
B17
|
A:OY5303
|
4.9
|
20.6
|
0.2
|
CD
|
A:GLN92
|
4.9
|
13.8
|
0.4
|
B16
|
A:OY5303
|
4.9
|
21.8
|
0.2
|
B11
|
A:OY5303
|
5.0
|
21.8
|
0.2
|
|
Cobalt binding site 2 out
of 2 in 6ykc
Go back to
Cobalt Binding Sites List in 6ykc
Cobalt binding site 2 out
of 2 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 Cobalt with other atoms in the Co binding
site number 2 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:Co303
b:18.0
occ:0.20
|
CO1
|
A:OY5303
|
0.0
|
18.0
|
0.2
|
B9
|
A:OY8302
|
0.8
|
16.0
|
0.3
|
B8
|
A:OY8302
|
1.4
|
16.6
|
0.3
|
C1
|
A:OY8302
|
1.5
|
17.2
|
0.3
|
B2
|
A:OY8302
|
1.7
|
16.7
|
0.3
|
B1
|
A:OY8302
|
1.7
|
16.9
|
0.3
|
CO1
|
A:OY8302
|
1.8
|
17.1
|
0.3
|
C4
|
A:OY8302
|
2.0
|
17.8
|
0.3
|
B7
|
A:OY8302
|
2.0
|
17.4
|
0.3
|
C3
|
A:OY5303
|
2.0
|
20.6
|
0.2
|
B7
|
A:OY5303
|
2.1
|
20.5
|
0.2
|
C1
|
A:OY5303
|
2.1
|
20.5
|
0.2
|
C4
|
A:OY5303
|
2.1
|
20.5
|
0.2
|
B18
|
A:OY5303
|
2.1
|
20.7
|
0.2
|
B9
|
A:OY5303
|
2.1
|
21.1
|
0.2
|
B8
|
A:OY5303
|
2.1
|
20.7
|
0.2
|
C2
|
A:OY5303
|
2.1
|
20.6
|
0.2
|
B14
|
A:OY5303
|
2.1
|
20.4
|
0.2
|
B10
|
A:OY5303
|
2.1
|
20.5
|
0.2
|
B3
|
A:OY8302
|
2.3
|
17.7
|
0.3
|
B5
|
A:OY8302
|
2.3
|
17.7
|
0.3
|
B4
|
A:OY8302
|
2.5
|
17.6
|
0.3
|
B6
|
A:OY8302
|
2.5
|
17.9
|
0.3
|
C5
|
A:OY5303
|
3.0
|
21.9
|
0.2
|
C7
|
A:OY5303
|
3.1
|
19.9
|
0.2
|
C3
|
A:OY8302
|
3.3
|
17.8
|
0.3
|
B16
|
A:OY5303
|
3.3
|
21.8
|
0.2
|
B17
|
A:OY5303
|
3.3
|
20.6
|
0.2
|
B6
|
A:OY5303
|
3.3
|
21.3
|
0.2
|
B5
|
A:OY5303
|
3.3
|
21.3
|
0.2
|
B1
|
A:OY5303
|
3.3
|
21.6
|
0.2
|
B3
|
A:OY5303
|
3.4
|
21.7
|
0.2
|
B2
|
A:OY5303
|
3.4
|
21.5
|
0.2
|
B15
|
A:OY5303
|
3.4
|
21.3
|
0.2
|
B11
|
A:OY5303
|
3.4
|
21.8
|
0.2
|
B13
|
A:OY5303
|
3.4
|
21.3
|
0.2
|
C2
|
A:OY8302
|
3.4
|
16.9
|
0.3
|
C5
|
A:OY8302
|
3.5
|
14.2
|
0.3
|
B18
|
A:OY8302
|
3.5
|
17.1
|
0.3
|
B14
|
A:OY8302
|
3.7
|
15.7
|
0.3
|
C7
|
A:OY8302
|
3.7
|
18.3
|
0.3
|
B10
|
A:OY8302
|
3.8
|
16.0
|
0.3
|
B12
|
A:OY5303
|
3.9
|
21.0
|
0.2
|
B4
|
A:OY5303
|
3.9
|
22.1
|
0.2
|
OE1
|
A:GLN92
|
4.1
|
15.4
|
0.4
|
NE2
|
A:GLN92
|
4.2
|
14.7
|
0.6
|
C8
|
A:OY5303
|
4.2
|
21.6
|
0.2
|
C6
|
A:OY5303
|
4.4
|
22.8
|
0.2
|
C8
|
A:OY8302
|
4.4
|
17.8
|
0.3
|
C6
|
A:OY8302
|
4.4
|
11.6
|
0.3
|
O
|
A:HOH405
|
4.7
|
20.4
|
0.5
|
B15
|
A:OY8302
|
4.8
|
18.2
|
0.3
|
OG1
|
A:THR199
|
4.8
|
18.0
|
1.0
|
B16
|
A:OY8302
|
4.8
|
17.6
|
0.3
|
O3
|
A:OY5303
|
4.9
|
27.7
|
0.2
|
N2
|
A:OY8302
|
4.9
|
18.1
|
0.3
|
B13
|
A:OY8302
|
5.0
|
17.3
|
0.3
|
CD
|
A:GLN92
|
5.0
|
13.8
|
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: Tue Jul 30 19:09:19 2024
|