Chlorine in PDB 7a14: Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32)

Enzymatic activity of Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32)

All present enzymatic activity of Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32):
3.4.11.18;

Protein crystallography data

The structure of Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32), PDB code: 7a14 was solved by J.H.Thorpe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.90 / 2.14
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	87.343, 100.812, 99.047, 90.00, 90.00, 90.00
*R / R_free (%)*	17.9 / 21.5

Other elements in 7a14:

The structure of Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32) also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Manganese	(Mn)	2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32) (pdb code 7a14). 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 Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32), PDB code: 7a14:

Chlorine binding site 1 out of 1 in 7a14

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Chlorine Binding Sites List in 7a14

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Methionine Aminopeptidase-2 in Complex with An Inhibitor GSK2218325A (Compound 32) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl508 b:33.5 occ:1.00	CL1	A:QVB508	0.0	33.5	1.0
	C18	A:QVB508	1.7	33.8	1.0
	C20	A:QVB508	2.7	34.3	1.0
	C16	A:QVB508	2.7	33.5	1.0
	F17	A:QVB508	2.9	33.3	1.0
	CD1	A:TYR444	3.3	29.7	1.0
	CB	A:ALA414	3.4	24.6	1.0
	O	A:TYR383	3.6	27.5	1.0
	CG	A:TYR444	3.6	29.1	1.0
	CB	A:MET384	3.6	27.6	1.0
	C	A:TYR383	3.7	27.6	1.0
	CB	A:TYR444	3.9	28.9	1.0
	N	A:TYR383	3.9	27.0	1.0
	CE1	A:TYR444	4.0	30.6	1.0
	CB	A:HIS382	4.0	27.4	1.0
	C21	A:QVB508	4.0	34.9	1.0
	C15	A:QVB508	4.0	34.0	1.0
	N	A:MET384	4.2	27.2	1.0
	C	A:HIS382	4.2	27.4	1.0
	CA	A:TYR383	4.2	27.3	1.0
	CD2	A:TYR444	4.4	29.7	1.0
	CA	A:ALA414	4.4	25.1	1.0
	C14	A:QVB508	4.5	34.8	1.0
	CA	A:MET384	4.5	27.8	1.0
	SD	A:MET384	4.5	29.7	1.0
	CA	A:HIS382	4.6	27.2	1.0
	CG	A:MET384	4.6	28.7	1.0
	CZ	A:TYR444	4.7	31.8	1.0
	O	A:HIS382	4.7	27.8	1.0
	CD2	A:HIS382	4.8	28.6	1.0
	CG	A:HIS382	4.8	28.0	1.0
	CE2	A:TYR444	4.9	30.6	1.0
	CE	A:MET384	5.0	27.5	1.0
	O	A:PHE415	5.0	23.2	1.0

Reference:

D.J.Hirst, M.Brandt, G.Bruton, E.Christodoulou, L.Cutler, N.Deeks, J.D.Goodacre, T.Jack, M.Lindon, A.Miah, K.Page, N.Parr, L.Shukla, M.Sims, P.Thomas, J.Thorpe, D.S.Holmes. Structure-Based Optimisation of Orally Active & Reversible Metap-2 Inhibitors Maintaining A Tight 'Molecular Budget'. Bioorg.Med.Chem.Lett. V. 30 27533 2020.
ISSN: ESSN 1464-3405
PubMed: 32919012
DOI: 10.1016/J.BMCL.2020.127533

Page generated: Mon Jul 29 18:17:52 2024

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