Fluorine in PDB 2pow: The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide

Enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide

All present enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide, PDB code: 2pow was solved by V.Alterio, G.De Simone, 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 (°)*	41.980, 41.400, 72.030, 90.00, 104.23, 90.00
*R / R_free (%)*	18.4 / 21.2

Other elements in 2pow:

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide (pdb code 2pow). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide, PDB code: 2pow:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2pow

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Fluorine Binding Sites List in 2pow

Fluorine binding site 1 out of 3 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1000 b:23.0 occ:1.00	F1	A:I7C1000	0.0	23.0	1.0
	C7	A:I7C1000	1.3	19.9	1.0
	F2	A:I7C1000	2.1	21.3	1.0
	F3	A:I7C1000	2.1	22.3	1.0
	C4	A:I7C1000	2.4	17.1	1.0
	O	A:HOH1012	2.8	14.8	1.0
	O4	A:I7C1000	3.0	17.0	1.0
	O	A:HOH1198	3.1	34.9	1.0
	C3	A:I7C1000	3.3	15.1	1.0
	NE2	A:GLN92	3.3	11.1	1.0
	C5	A:I7C1000	3.3	13.9	1.0
	S2	A:I7C1000	3.7	15.5	1.0
	O	A:HOH1251	3.9	45.1	1.0
	CZ	A:PHE131	4.0	16.1	1.0
	CD	A:GLN92	4.3	8.3	1.0
	N2	A:I7C1000	4.3	15.8	1.0
	CE1	A:PHE131	4.4	16.3	1.0
	C2	A:I7C1000	4.5	13.3	1.0
	C6	A:I7C1000	4.5	12.8	1.0
	CG	A:GLN92	4.6	8.2	1.0
	CE2	A:PHE131	4.8	16.0	1.0
	O3	A:I7C1000	5.0	17.2	1.0

Fluorine binding site 2 out of 3 in 2pow

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Fluorine Binding Sites List in 2pow

Fluorine binding site 2 out of 3 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1000 b:21.3 occ:1.00	F2	A:I7C1000	0.0	21.3	1.0
	C7	A:I7C1000	1.3	19.9	1.0
	F3	A:I7C1000	2.1	22.3	1.0
	F1	A:I7C1000	2.1	23.0	1.0
	C4	A:I7C1000	2.4	17.1	1.0
	C5	A:I7C1000	2.7	13.9	1.0
	CZ	A:PHE131	3.1	16.1	1.0
	CE1	A:PHE131	3.4	16.3	1.0
	C3	A:I7C1000	3.7	15.1	1.0
	C6	A:I7C1000	4.1	12.8	1.0
	CE2	A:PHE131	4.3	16.0	1.0
	O4	A:I7C1000	4.4	17.0	1.0
	O	A:HOH1198	4.5	34.9	1.0
	CD1	A:LEU198	4.5	17.2	1.0
	S2	A:I7C1000	4.6	15.5	1.0
	O	A:HOH1012	4.7	14.8	1.0
	N2	A:I7C1000	4.7	15.8	1.0
	CD1	A:PHE131	4.8	13.3	1.0
	C2	A:I7C1000	4.8	13.3	1.0
	O	A:HOH1251	4.8	45.1	1.0
	CD2	A:LEU198	4.9	14.0	1.0
	N3	A:I7C1000	4.9	13.9	1.0
	C1	A:I7C1000	5.0	10.8	1.0

Fluorine binding site 3 out of 3 in 2pow

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Fluorine Binding Sites List in 2pow

Fluorine binding site 3 out of 3 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4-Amino-6-Trifluoromethyl-Benzene-1,3- Disulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1000 b:22.3 occ:1.00	F3	A:I7C1000	0.0	22.3	1.0
	C7	A:I7C1000	1.3	19.9	1.0
	F2	A:I7C1000	2.1	21.3	1.0
	F1	A:I7C1000	2.1	23.0	1.0
	C4	A:I7C1000	2.4	17.1	1.0
	O4	A:I7C1000	2.8	17.0	1.0
	N2	A:I7C1000	2.8	15.8	1.0
	C3	A:I7C1000	2.9	15.1	1.0
	S2	A:I7C1000	3.0	15.5	1.0
	O	A:HOH1198	3.2	34.9	1.0
	C5	A:I7C1000	3.6	13.9	1.0
	C2	A:I7C1000	4.3	13.3	1.0
	O3	A:I7C1000	4.4	17.2	1.0
	O	A:HOH1012	4.5	14.8	1.0
	C6	A:I7C1000	4.8	12.8	1.0
	NE2	A:GLN92	4.9	11.1	1.0
	OG1	A:THR200	4.9	11.2	1.0

Reference:

V.Alterio, G.De Simone, S.M.Monti, A.Scozzafava, C.T.Supuran. Carbonic Anhydrase Inhibitors: Inhibition of Human, Bacterial, and Archaeal Isozymes with Benzene-1,3-Disulfonamides-Solution and Crystallographic Studies. Bioorg.Med.Chem.Lett. V. 17 4201 2007.
ISSN: ISSN 0960-894X
PubMed: 17540563
DOI: 10.1016/J.BMCL.2007.05.045

Page generated: Wed Jul 31 15:38:07 2024

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