Chlorine in PDB 4wke: Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10)

Enzymatic activity of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10)

All present enzymatic activity of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10):
3.4.24.82;

Protein crystallography data

The structure of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10), PDB code: 4wke was solved by J.D.Durbin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	21.70 / 1.62
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	40.275, 68.035, 74.765, 90.00, 90.00, 90.00
*R / R_free (%)*	18.7 / 20.9

Other elements in 4wke:

The structure of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10) also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Zinc	(Zn)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10) (pdb code 4wke). 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 Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10), PDB code: 4wke:

Chlorine binding site 1 out of 1 in 4wke

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Chlorine Binding Sites List in 4wke

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10)

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 Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4R)-2,5-Dioxo-4-(1,3-Thiazol-2-Yl)Imidazolidin-4- Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 10) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl508 b:32.6 occ:1.00	CL2	A:3PU508	0.0	32.6	1.0
	C8	A:3PU508	1.7	29.6	1.0
	C1	A:3PU508	2.6	29.4	1.0
	C5	A:3PU508	2.8	29.7	1.0
	O	A:VAL390	3.7	17.1	1.0
	CG2	A:VAL398	3.9	26.1	1.0
	C2	A:3PU508	3.9	28.8	1.0
	CB	A:PHE357	3.9	19.1	1.0
	C10	A:3PU508	4.0	27.5	1.0
	CG	A:MET395	4.0	33.2	1.0
	CA	A:VAL390	4.0	17.1	1.0
	O	A:PHE357	4.2	16.4	1.0
	O	A:HOH761	4.3	41.0	1.0
	CE	A:MET395	4.3	34.9	1.0
	C	A:VAL390	4.3	17.6	1.0
	C9	A:3PU508	4.4	27.7	1.0
	C	A:PHE357	4.4	16.1	1.0
	CA	A:MET395	4.5	29.8	1.0
	O	A:HIS389	4.5	18.6	1.0
	CB	A:MET395	4.5	31.5	1.0
	CD2	A:PHE357	4.5	23.2	1.0
	CG	A:PHE357	4.6	21.6	1.0
	CA	A:PHE357	4.7	17.2	1.0
	CG1	A:VAL390	4.7	17.6	1.0
	O	A:ALA396	4.7	31.6	1.0
	CB	A:VAL390	4.8	17.1	1.0
	SD	A:MET395	4.8	35.6	1.0
	CB	A:HIS361	4.9	15.0	1.0
	N	A:VAL390	4.9	18.1	1.0
	N	A:ALA396	5.0	31.1	1.0
	CG2	A:VAL390	5.0	18.0	1.0

Reference:

T.B.Durham, V.J.Klimkowski, C.J.Rito, J.Marimuthu, J.L.Toth, C.Liu, J.D.Durbin, S.L.Stout, L.Adams, C.Swearingen, C.Lin, M.G.Chambers, K.Thirunavukkarasu, M.R.Wiley. Identification of Potent and Selective Hydantoin Inhibitors of Aggrecanase-1 and Aggrecanase-2 That Are Efficacious in Both Chemical and Surgical Models of Osteoarthritis. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25415648
DOI: 10.1021/JM501522N

Page generated: Fri Jul 26 02:56:30 2024

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