Fluorine in PDB 2weo: Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors

Enzymatic activity of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors

All present enzymatic activity of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors:
4.2.1.1;

Protein crystallography data

The structure of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors, PDB code: 2weo was solved by A.D.Scott, C.Phillips, A.Alex, A.Bent, R.O'brien, L.Damian, L.H.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.96 / 1.40
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.511, 41.291, 74.008, 90.00, 109.50, 90.00
*R / R_free (%)*	16.7 / 18.5

Other elements in 2weo:

The structure of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors (pdb code 2weo). 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 Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors, PDB code: 2weo:

Fluorine binding site 1 out of 1 in 2weo

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Fluorine Binding Sites List in 2weo

Fluorine binding site 1 out of 1 in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1263 b:11.3 occ:1.00	F	A:FBW1263	0.0	11.3	1.0
	C2	A:FBW1263	1.4	8.7	1.0
	C1	A:FBW1263	2.4	9.1	1.0
	C3	A:FBW1263	2.4	9.1	1.0
	CZ	A:PHE131	3.3	11.4	1.0
	OE1	A:GLN92	3.6	13.2	1.0
	C6	A:FBW1263	3.6	8.4	1.0
	C4	A:FBW1263	3.7	7.0	1.0
	CG1	A:VAL121	3.7	7.0	1.0
	CE1	A:PHE131	3.8	11.4	1.0
	O	A:HOH2092	3.9	27.7	1.0
	C5	A:FBW1263	4.1	8.6	1.0
	CG2	A:VAL121	4.2	7.1	1.0
	O1	A:GOL1264	4.3	11.1	1.0
	CE2	A:PHE131	4.4	12.3	1.0
	CB	A:VAL121	4.5	6.0	1.0
	CD	A:GLN92	4.5	7.7	1.0
	CD2	A:LEU198	4.5	7.7	1.0
	CD2	A:LEU141	4.6	14.4	1.0
	C1	A:GOL1264	4.9	11.4	1.0

Reference:

A.D.Scott, C.Phillips, A.Alex, M.Flocco, A.Bent, A.Randall, R.O'brien, L.Damian, L.H.Jones. Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors. Chemmedchem V. 4 1985 2009.
ISSN: ISSN 1860-7179
PubMed: 19882701
DOI: 10.1002/CMDC.200900386

Page generated: Wed Jul 31 16:25:07 2024

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