Chlorine in PDB 4wki: Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11)

Enzymatic activity of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11)

All present enzymatic activity of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11):
3.4.24.82;

Protein crystallography data

The structure of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11), PDB code: 4wki 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)*	20.07 / 1.60
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	40.037, 68.193, 74.013, 90.00, 90.00, 90.00
*R / R_free (%)*	19.9 / 23.2

Other elements in 4wki:

The structure of Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11) 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-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11) (pdb code 4wki). 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-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11), PDB code: 4wki:

Chlorine binding site 1 out of 1 in 4wki

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Chlorine Binding Sites List in 4wki

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Adamts-4 in Complex with Inhibitor 5- Chloro-N-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11)

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-{[(4S)-4-(1-Methyl-1H-Imidazol-2-Yl)-2,5-Dioxoimidazolidin- 4-Yl]Methyl}-1-Benzofuran-2-Carboxamide (Compound 11) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl506 b:45.0 occ:1.00	CL2	A:3PW506	0.0	45.0	1.0
	C9	A:3PW506	1.7	41.2	1.0
	C2	A:3PW506	2.6	41.6	1.0
	C6	A:3PW506	2.7	41.6	1.0
	O	A:VAL390	3.6	25.4	1.0
	C3	A:3PW506	3.9	41.3	1.0
	CG2	A:VAL398	3.9	36.9	1.0
	CG	A:MET395	4.0	44.0	1.0
	C11	A:3PW506	4.0	39.9	1.0
	CB	A:PHE357	4.0	28.5	1.0
	CA	A:VAL390	4.1	27.1	1.0
	O	A:PHE357	4.1	26.1	1.0
	C	A:VAL390	4.3	26.3	1.0
	CA	A:MET395	4.3	40.6	1.0
	CE	A:MET395	4.4	45.0	1.0
	C10	A:3PW506	4.4	39.8	1.0
	CB	A:MET395	4.4	42.2	1.0
	O	A:HIS389	4.4	30.7	1.0
	C	A:PHE357	4.4	23.9	1.0
	CG1	A:VAL390	4.7	28.5	1.0
	CD2	A:PHE357	4.7	34.0	1.0
	CA	A:PHE357	4.7	25.5	1.0
	CG	A:PHE357	4.8	31.3	1.0
	O	A:ALA396	4.8	46.9	1.0
	CB	A:VAL390	4.8	27.4	1.0
	CB	A:HIS361	4.9	24.9	1.0
	N	A:ALA396	4.9	43.9	1.0
	SD	A:MET395	4.9	45.8	1.0
	N	A:VAL390	5.0	30.4	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 02:56:38 2024

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