Chlorine in PDB 4q4o: Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One

Enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One

All present enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One:
2.4.2.29;

Protein crystallography data

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4o was solved by M.Neeb, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	27.13 / 1.35
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	89.823, 64.696, 70.711, 90.00, 93.41, 90.00
*R / R_free (%)*	13.7 / 16.2

Other elements in 4q4o:

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 4q4o). 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 Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4o:

Chlorine binding site 1 out of 1 in 4q4o

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Chlorine Binding Sites List in 4q4o

Chlorine binding site 1 out of 1 in the Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Piperidin-1-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl405 b:21.8 occ:0.69	O	A:HOH654	2.9	35.4	1.0
	N4	A:2YM406	3.1	20.5	0.6
	N	A:VAL282	3.3	14.9	1.0
	CA	A:CYS281	3.5	14.1	0.4
	CA	A:CYS281	3.7	14.4	0.6
	C6	A:2YM406	3.7	16.3	1.0
	O	A:HOH583	3.7	23.7	1.0
	C12	A:2YM406	3.7	21.3	0.6
	CG2	A:VAL282	3.7	18.1	1.0
	CB	A:CYS281	3.8	16.3	0.4
	C7	A:2YM406	3.8	17.7	0.6
	C11	A:2YM406	3.8	22.2	0.6
	C8	A:2YM406	3.9	20.1	0.6
	C	A:CYS281	3.9	13.5	1.0
	SG	A:CYS281	4.0	17.5	0.6
	C9	A:2YM406	4.0	22.4	0.6
	CG1	A:VAL282	4.0	19.5	1.0
	O	A:GLY261	4.1	17.2	1.0
	CB	A:VAL282	4.2	16.9	1.0
	CA	A:GLY261	4.3	13.3	1.0
	CA	A:VAL282	4.3	15.1	1.0
	CB	A:CYS281	4.4	17.2	0.6
	C10	A:2YM406	4.5	22.4	0.6
	C	A:GLY261	4.5	14.7	1.0
	OD2	A:ASP280	4.6	17.0	1.0
	O	A:ASP280	4.7	14.5	1.0
	N	A:CYS281	4.7	13.0	1.0
	N3	A:2YM406	5.0	15.5	1.0

Reference:

M.Neeb, M.Betz, A.Heine, L.J.Barandun, C.Hohn, F.Diederich, G.Klebe. Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of A Flat Structure-Activity Relationship For Inhibition of A Trna-Modifying Enzyme. J.Med.Chem. V. 57 5566 2014.
ISSN: ISSN 0022-2623
PubMed: 24960372
DOI: 10.1021/JM5006868

Page generated: Fri Jul 26 00:17:52 2024

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