Chlorine in PDB 4k2y: Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One

Enzymatic activity of Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One

All present enzymatic activity of Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One:
3.4.21.39;

Protein crystallography data

The structure of Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One, PDB code: 4k2y was solved by B.K.Collins, A.K.Padyana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.64 / 2.30
*Space group*	P 4₃
*Cell size a, b, c (Å), α, β, γ (°)*	74.405, 74.405, 49.701, 90.00, 90.00, 90.00
*R / R_free (%)*	17.8 / 25.1

Other elements in 4k2y:

The structure of Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One (pdb code 4k2y). 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 Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One, PDB code: 4k2y:

Chlorine binding site 1 out of 1 in 4k2y

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Chlorine Binding Sites List in 4k2y

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One

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 Chymase in Complex with Fragment Inhibitor 6-Chloro-1,3-Dihydro-2H-Indol-2-One within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl303 b:39.3 occ:1.00	CL01	A:ES2303	0.0	39.3	1.0
	C02	A:ES2303	1.7	20.1	1.0
	C03	A:ES2303	2.7	15.0	1.0
	C11	A:ES2303	2.7	14.1	1.0
	O	A:HOH570	3.5	18.2	1.0
	CA	A:SER218	3.7	10.2	1.0
	O	A:ARG217	3.7	11.3	1.0
	CE1	A:PHE191	3.9	15.2	1.0
	C04	A:ES2303	4.0	18.3	1.0
	C10	A:ES2303	4.0	21.1	1.0
	N	A:SER218	4.0	10.3	1.0
	CE	A:LYS192	4.0	30.5	1.0
	C	A:ARG217	4.0	11.0	1.0
	O	A:GLY216	4.1	7.9	1.0
	CB	A:SER218	4.3	7.1	1.0
	CG	A:LYS192	4.3	22.5	1.0
	CZ	A:PHE191	4.3	16.0	1.0
	C05	A:ES2303	4.5	14.1	1.0
	CD1	A:PHE191	4.6	14.3	1.0
	C	A:SER218	4.7	11.7	1.0
	C	A:GLY216	4.8	10.4	1.0
	CD	A:LYS192	4.8	38.0	1.0
	O	A:SER218	4.9	14.3	1.0

Reference:

S.J.Taylor, A.K.Padyana, A.Abeywardane, S.Liang, M.H.Hao, S.De Lombaert, J.Proudfoot, B.S.Farmer, X.Li, B.Collins, L.Martin, D.R.Albaugh, M.Hill-Drzewi, S.S.Pullen, H.Takahashi. Discovery of Potent, Selective Chymase Inhibitors Via Fragment Linking Strategies. J.Med.Chem. V. 56 4465 2013.
ISSN: ISSN 0022-2623
PubMed: 23659209
DOI: 10.1021/JM400138Z

Page generated: Sun Jul 21 17:56:25 2024

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