Chlorine in PDB 4q4p: Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

Enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

All present enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-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 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4p 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)*	27.19 / 1.54
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	89.985, 64.853, 70.741, 90.00, 93.32, 90.00
*R / R_free (%)*	15.2 / 17

Other elements in 4q4p:

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-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 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 4q4p). 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 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4p:

Chlorine binding site 1 out of 1 in 4q4p

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Chlorine Binding Sites List in 4q4p

Chlorine binding site 1 out of 1 in the Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-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 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl404 b:22.5 occ:1.00	N4	A:2YO405	3.1	23.6	1.0
	O	A:HOH579	3.1	24.9	1.0
	N	A:VAL282	3.4	16.3	1.0
	O	A:HOH555	3.6	23.0	1.0
	C6	A:2YO405	3.7	18.1	1.0
	CA	A:CYS281	3.8	18.0	1.0
	CG2	A:VAL282	3.8	21.3	1.0
	C7	A:2YO405	3.8	20.7	1.0
	C12	A:2YO405	3.8	24.5	1.0
	C8	A:2YO405	3.9	24.5	1.0
	SG	A:CYS281	3.9	22.4	1.0
	C11	A:2YO405	3.9	25.4	1.0
	C9	A:2YO405	4.0	24.8	1.0
	O	A:GLY261	4.0	20.2	1.0
	CA	A:GLY261	4.0	16.1	1.0
	C	A:CYS281	4.1	15.7	1.0
	CG1	A:VAL282	4.1	19.6	1.0
	C	A:GLY261	4.3	16.4	1.0
	CB	A:VAL282	4.3	19.5	1.0
	CB	A:CYS281	4.4	21.7	1.0
	CA	A:VAL282	4.4	15.7	1.0
	C10	A:2YO405	4.5	26.1	1.0
	O	A:ASP280	4.7	17.4	1.0
	OD2	A:ASP280	4.7	20.6	1.0
	N	A:CYS281	4.8	16.5	1.0
	O	A:HOH554	4.9	23.8	1.0
	N3	A:2YO405	4.9	17.5	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: Sat Dec 12 11:04:39 2020

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