Chlorine in PDB 2weh: 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: 2weh 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)*	20.31 / 2.10
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.432, 41.223, 72.038, 90.00, 104.26, 90.00
*R / R_free (%)*	16.5 / 24.1

Other elements in 2weh:

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

Zinc

(Zn)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors (pdb code 2weh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors, PDB code: 2weh:

Chlorine binding site 1 out of 1 in 2weh

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Chlorine Binding Sites List in 2weh

Chlorine 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 Chlorine with other atoms in the Cl binding site number 1 of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1263 b:18.7 occ:1.00	CL1	A:FB11263	0.0	18.7	1.0
	C6	A:FB11263	1.7	13.6	1.0
	C5	A:FB11263	2.6	13.7	1.0
	C1	A:FB11263	2.6	14.2	1.0
	O2	A:FB11263	3.1	11.7	1.0
	S	A:FB11263	3.2	10.7	1.0
	O1	A:FB11263	3.2	7.2	1.0
	CG2	A:VAL143	3.3	3.2	1.0
	CD1	A:LEU141	3.6	4.6	1.0
	CG1	A:VAL121	3.7	2.7	1.0
	CD1	A:LEU198	3.9	6.7	1.0
	C4	A:FB11263	3.9	15.9	1.0
	C2	A:FB11263	3.9	19.4	1.0
	CG2	A:VAL121	4.0	2.0	1.0
	CG	A:LEU198	4.2	10.1	1.0
	C3	A:FB11263	4.4	18.5	1.0
	CB	A:VAL121	4.5	6.0	1.0
	CG2	A:VAL207	4.5	6.6	1.0
	CB	A:VAL143	4.7	5.3	1.0
	CA	A:LEU198	4.7	6.3	1.0
	N	A:FB11263	4.8	9.8	1.0
	CG1	A:VAL143	4.8	4.8	1.0
	CB	A:LEU198	4.9	7.1	1.0
	CG	A:LEU141	5.0	8.4	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: Sat Dec 12 09:22:54 2020

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