Chlorine in PDB 5i7h: Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]

Enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]

All present enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]:
2.5.1.113;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid], PDB code: 5i7h was solved by R.Schnell, S.Maric, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	75.25 / 2.57
*Space group*	P 1
*Cell size a, b, c (Å), α, β, γ (°)*	64.591, 76.089, 80.716, 94.33, 108.32, 107.66
*R / R_free (%)*	20.1 / 26.5

Other elements in 5i7h:

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] (pdb code 5i7h). 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 Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid], PDB code: 5i7h:

Chlorine binding site 1 out of 1 in 5i7h

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Chlorine Binding Sites List in 5i7h

Chlorine binding site 1 out of 1 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
D:Cl402 b:34.9 occ:1.00	O	D:MET222	3.2	39.5	1.0
	NE	D:ARG220	3.5	25.7	1.0
	OD1	D:ASN221	3.5	33.5	1.0
	N	D:MET222	3.6	37.9	1.0
	N	D:ASN221	3.7	32.0	1.0
	C	D:MET222	4.0	39.9	1.0
	NH2	D:ARG220	4.1	27.7	1.0
	CA	D:MET222	4.2	38.3	1.0
	CA	D:ARG220	4.2	28.2	1.0
	CB	D:MET222	4.3	38.8	1.0
	CZ	D:ARG220	4.3	26.2	1.0
	CD	D:ARG220	4.4	26.2	1.0
	C	D:ARG220	4.5	29.3	1.0
	O	D:LEU219	4.5	28.6	1.0
	C	D:ASN221	4.5	35.3	1.0
	CA	D:ASN221	4.6	32.9	1.0
	CG	D:ASN221	4.6	34.1	1.0
	CG	D:PRO210	4.7	29.7	1.0
	CB	D:ARG220	4.8	26.9	1.0
	CB	D:PRO210	4.8	29.8	1.0

Reference:

K.Brunner, S.Maric, R.S.Reshma, H.Almqvist, B.Seashore-Ludlow, A.L.Gustavsson, O.Poyraz, P.Yogeeswari, T.Lundback, M.Vallin, D.Sriram, R.Schnell, G.Schneider. Inhibitors of the Cysteine Synthase Cysm with Antibacterial Potency Against Dormant Mycobacterium Tuberculosis. J.Med.Chem. V. 59 6848 2016.
ISSN: ISSN 0022-2623
PubMed: 27379713
DOI: 10.1021/ACS.JMEDCHEM.6B00674

Page generated: Fri Jul 26 09:12:42 2024

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