Fluorine in PDB 3n4b: Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor, PDB code: 3n4b was solved by B.S.Avvaru, J.Wagner, A.H.Robbins, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.85 / 1.60
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.465, 41.414, 72.037, 90.00, 104.13, 90.00
*R / R_free (%)*	14.1 / 17

Other elements in 3n4b:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor (pdb code 3n4b). 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 Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor, PDB code: 3n4b:

Fluorine binding site 1 out of 1 in 3n4b

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Fluorine Binding Sites List in 3n4b

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Benzenesulfonamide Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F263 b:28.6 occ:1.00	F13	A:WWZ263	0.0	28.6	1.0
	C13	A:WWZ263	1.3	24.5	1.0
	C14	A:WWZ263	2.3	14.3	1.0
	C12	A:WWZ263	2.4	22.8	1.0
	HG3	A:PRO202	2.5	17.7	1.0
	H14	A:WWZ263	2.5	17.1	1.0
	H12	A:WWZ263	2.6	27.3	1.0
	CG	A:PRO202	3.3	14.8	1.0
	HD11	A:LEU204	3.4	17.7	1.0
	HG2	A:PRO202	3.5	17.7	1.0
	HG21	A:VAL135	3.6	16.9	1.0
	HD12	A:LEU204	3.6	17.7	1.0
	C11	A:WWZ263	3.7	19.5	1.0
	C15	A:WWZ263	3.7	11.8	1.0
	HD3	A:PRO202	3.8	16.6	1.0
	CD1	A:LEU204	4.0	14.8	1.0
	CD	A:PRO202	4.0	13.8	1.0
	HD2	A:PRO202	4.1	16.6	1.0
	C10	A:WWZ263	4.2	16.3	1.0
	H11	A:WWZ263	4.5	23.4	1.0
	CG2	A:VAL135	4.5	14.1	1.0
	H15	A:WWZ263	4.5	14.2	1.0
	CB	A:PRO202	4.5	13.7	1.0
	O	A:HOH358	4.5	33.3	1.0
	HD13	A:LEU204	4.5	17.7	1.0
	HG23	A:VAL135	4.5	16.9	1.0
	HB3	A:PRO202	4.5	16.4	1.0
	HE22	A:GLN136	4.8	39.2	0.5
	HE21	A:GLN136	4.8	39.2	0.5
	HB2	A:PRO202	4.8	16.4	1.0
	HG	A:LEU204	4.9	14.9	1.0

Reference:

F.Pacchiano, M.Aggarwal, B.S.Avvaru, A.H.Robbins, A.Scozzafava, R.Mckenna, C.T.Supuran. Selective Hydrophobic Pocket Binding Observed Within the Carbonic Anhydrase II Active Site Accommodate Different 4-Substituted-Ureido-Benzenesulfonamides and Correlate to Inhibitor Potency. Chem.Commun.(Camb.) V. 46 8371 2010.
ISSN: ISSN 1359-7345
PubMed: 20922253
DOI: 10.1039/C0CC02707C

Page generated: Sun Dec 13 11:51:15 2020

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