Fluorine in PDB 6h38: The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide.

Enzymatic activity of The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide.

All present enzymatic activity of The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide.:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide., PDB code: 6h38 was solved by M.R.Buemi, A.Di Fiore, L.De Luca, S.Ferro, F.Mancuso, S.M.Monti, M.Buonanno, A.Angeli, E.Russo, G.De Sarro, C.T.Supuran, G.De Simone, R.Gitto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	34.00 / 1.70
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	66.100, 89.240, 44.200, 90.00, 90.00, 90.00
*R / R_free (%)*	19.3 / 24.5

Other elements in 6h38:

The structure of The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide. 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 Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide. (pdb code 6h38). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide., PDB code: 6h38:

Fluorine binding site 1 out of 1 in 6h38

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Fluorine Binding Sites List in 6h38

Fluorine binding site 1 out of 1 in the The Crystal Structure of Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide.

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 Human Carbonic Anhydrase VII in Complex with 4-[(4-Fluorophenyl)Methyl]-1-Piperazinyl]Benzenesulfonamide. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F302 b:31.1 occ:1.00	F	A:FKK302	0.0	31.1	1.0
	C16	A:FKK302	1.4	29.4	1.0
	C17	A:FKK302	2.3	29.5	1.0
	C15	A:FKK302	2.3	28.8	1.0
	CE2	A:TYR20	3.3	20.1	1.0
	OH	A:TYR20	3.5	24.0	1.0
	CB	A:PRO202	3.6	15.9	1.0
	C18	A:FKK302	3.6	29.1	1.0
	C14	A:FKK302	3.6	30.0	1.0
	CZ	A:TYR20	3.8	18.1	1.0
	C13	A:FKK302	4.1	28.9	1.0
	CA	A:PRO202	4.2	13.6	1.0
	CD	A:PRO202	4.2	14.3	1.0
	CG	A:PRO202	4.3	15.5	1.0
	N	A:PRO202	4.3	13.5	1.0
	CD2	A:TYR20	4.4	17.5	1.0

Reference:

M.R.Buemi, A.Di Fiore, L.De Luca, A.Angeli, F.Mancuso, S.Ferro, S.M.Monti, M.Buonanno, E.Russo, G.De Sarro, G.De Simone, C.T.Supuran, R.Gitto. Exploring Structural Properties of Potent Human Carbonic Anhydrase Inhibitors Bearing A 4-(Cycloalkylamino-1-Carbonyl)Benzenesulfonamide Moiety. Eur J Med Chem V. 163 443 2018.
ISSN: ISSN 1768-3254
PubMed: 30530195
DOI: 10.1016/J.EJMECH.2018.11.073

Page generated: Thu Aug 1 20:52:48 2024

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