Chlorine in PDB 4puj: Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Morpholin-4-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- (Morpholin-4-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- (Morpholin-4-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- (Morpholin-4-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4puj 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)*	27.24 / 1.42
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	90.582, 64.843, 71.016, 90.00, 96.20, 90.00
*R / R_free (%)*	12.9 / 16

Other elements in 4puj:

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Morpholin-4-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- (Morpholin-4-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 4puj). 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- (Morpholin-4-Yl)Ethyl]Amino}-1H,7H,8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4puj:

Chlorine binding site 1 out of 1 in 4puj

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Chlorine Binding Sites List in 4puj

Chlorine binding site 1 out of 1 in the Trna-Guanine Transglycosylase (Tgt) in Complex with 6-Amino-2-{[2- (Morpholin-4-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- (Morpholin-4-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:Cl406 b:17.2 occ:1.00	O	A:HOH703	2.9	33.1	1.0
	OG1	A:THR285	3.0	13.2	1.0
	O	A:HOH528	3.2	15.1	1.0
	NH1	A:ARG289	3.3	14.4	1.0
	CB	A:THR285	3.5	12.1	1.0
	O	A:HOH864	3.5	41.2	1.0
	O	A:HOH881	3.7	30.6	1.0
	N	A:ARG286	3.7	12.7	1.0
	NH2	A:ARG289	3.9	17.6	1.0
	CB	A:VAL282	3.9	15.8	1.0
	CZ	A:ARG289	4.0	15.8	1.0
	CB	A:ARG286	4.1	15.4	1.0
	CD	A:LYS52	4.1	15.1	1.0
	CG1	A:VAL282	4.1	17.4	1.0
	CA	A:ARG286	4.2	14.0	1.0
	CE	A:LYS52	4.2	15.9	1.0
	O	A:VAL282	4.3	14.2	1.0
	C	A:THR285	4.3	12.9	1.0
	CG	A:LYS52	4.4	12.8	1.0
	CA	A:VAL282	4.5	13.2	1.0
	CA	A:THR285	4.5	12.9	1.0
	CG2	A:THR285	4.6	13.9	1.0
	CB	A:LYS52	4.7	12.1	1.0
	NE	A:ARG286	4.9	26.6	1.0
	C	A:VAL282	4.9	13.1	1.0
	O	A:HOH569	5.0	14.4	1.0

Reference:

M.Neeb, P.Czodrowski, A.Heine, L.J.Barandun, C.Hohn, F.Diederich, G.Klebe. Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and Pka Calculations Trace the Locus of Charge in Ligand Binding to A Trna-Binding Enzyme. J.Med.Chem. V. 57 5554 2014.
ISSN: ISSN 0022-2623
PubMed: 24955548
DOI: 10.1021/JM500401X

Page generated: Sat Dec 12 11:03:55 2020

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