Mercury in PDB 5fdc: Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog., PDB code: 5fdc was solved by A.Di Fiore, G.De Simone, V.Alterio, V.Riccio, J.-Y.Winum, F.Carta, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.75
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.124, 41.427, 71.996, 90.00, 104.34, 90.00
*R / R_free (%)*	17 / 20.4

Other elements in 5fdc:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog. also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog. (pdb code 5fdc). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog., PDB code: 5fdc:

Mercury binding site 1 out of 1 in 5fdc

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Mercury Binding Sites List in 5fdc

Mercury binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog.

Mono view

Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Hg304 b:19.7 occ:1.00	HG	A:HGB304	0.0	19.7	1.0
	C7	A:HGB304	2.1	18.9	1.0
	SG	A:CYS206	2.1	13.4	1.0
	O	A:GLN137	2.8	10.8	1.0
	O	A:HOH562	2.9	25.5	1.0
	C6	A:HGB304	3.0	19.9	1.0
	C5	A:HGB304	3.0	18.4	1.0
	CB	A:CYS206	3.1	12.0	1.0
	O	A:GLU205	3.1	11.2	1.0
	C	A:GLN137	3.4	12.2	1.0
	C	A:GLU205	3.4	10.8	1.0
	CA	A:CYS206	3.4	10.9	1.0
	N	A:CYS206	3.6	10.7	1.0
	O	A:HOH589	3.7	18.5	1.0
	N	A:GLN137	3.9	13.6	1.0
	N	A:PRO138	3.9	11.8	1.0
	O	A:VAL135	4.0	16.0	1.0
	CA	A:PRO138	4.1	12.3	1.0
	CA	A:GLN137	4.1	11.9	1.0
	C	A:GLN136	4.2	16.6	1.0
	N	A:GLU205	4.3	10.9	1.0
	C4	A:HGB304	4.4	19.9	1.0
	C3	A:HGB304	4.4	20.1	1.0
	CA	A:GLU205	4.4	10.0	1.0
	C	A:VAL135	4.4	15.9	1.0
	O	A:GLN136	4.6	15.4	1.0
	CA	A:GLN136	4.7	17.8	1.0
	N	A:GLN136	4.8	16.9	1.0
	O	A:HOH649	4.9	30.6	1.0
	C	A:CYS206	4.9	11.2	1.0
	C2	A:HGB304	4.9	19.7	1.0
	C	A:LEU204	5.0	12.2	1.0
	C	A:PRO138	5.0	11.9	1.0

Reference:

A.Di Fiore, G.De Simone, V.Alterio, V.Riccio, J.Y.Winum, F.Carta, C.T.Supuran. The Anticonvulsant Sulfamide Jnj-26990990 and Its S,S-Dioxide Analog Strongly Inhibit Carbonic Anhydrases: Solution and X-Ray Crystallographic Studies. Org.Biomol.Chem. V. 14 4853 2016.
ISSN: ESSN 1477-0539
PubMed: 27151329
DOI: 10.1039/C6OB00803H

Page generated: Sun Aug 11 06:19:19 2024

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