Fluorine in PDB 5qtn: Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432:
2.7.7.96; 3.6.1.13; 3.6.1.58;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432, PDB code: 5qtn was solved by Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	49.91 / 1.83
*Space group*	P 1
*Cell size a, b, c (Å), α, β, γ (°)*	49.083, 59.814, 79.586, 79.55, 81.29, 75.78
*R / R_free (%)*	23.8 / 27.5

Other elements in 5qtn:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432 also contains other interesting chemical elements:

Magnesium	(Mg)	8 atoms
Chlorine	(Cl)	1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432 (pdb code 5qtn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432, PDB code: 5qtn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5qtn

Go back to

Fluorine Binding Sites List in 5qtn

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F304 b:37.1 occ:0.74	F	A:PWD304	0.0	37.1	0.7
	C	A:PWD304	1.3	36.5	0.7
	C1	A:PWD304	2.4	36.9	0.7
	C6	A:PWD304	2.4	34.7	0.7
	NE1	B:TRP28	3.5	47.8	0.7
	N	A:PWD304	3.6	34.1	0.7
	C5	A:PWD304	3.6	35.3	0.7
	CZ3	A:TRP46	3.7	34.6	1.0
	CE2	B:TRP28	3.7	48.2	0.7
	CE3	A:TRP46	3.8	34.7	1.0
	CZ2	B:TRP28	3.9	47.6	0.7
	C2	A:PWD304	4.0	34.8	0.7
	CD1	B:TRP28	4.1	47.7	0.7
	CH2	A:TRP46	4.2	35.1	1.0
	CD2	B:TRP28	4.3	47.1	0.7
	CD2	A:TRP46	4.5	35.5	1.0
	O	A:THR45	4.5	34.8	1.0
	CG	B:TRP28	4.6	47.7	0.7
	CH2	B:TRP28	4.7	47.6	0.7
	CZ2	A:TRP46	4.8	35.9	1.0
	CE2	A:TRP46	4.9	35.9	1.0
	C4	A:PWD304	5.0	35.3	0.7

Fluorine binding site 2 out of 3 in 5qtn

Go back to

Fluorine Binding Sites List in 5qtn

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F304 b:35.3 occ:0.74	F	B:PWD304	0.0	35.3	0.7
	C	B:PWD304	1.3	31.8	0.7
	C1	B:PWD304	2.4	31.4	0.7
	C6	B:PWD304	2.4	31.7	0.7
	CZ3	B:TRP46	3.5	32.9	0.7
	CE2	A:TRP28	3.6	41.8	0.7
	N	B:PWD304	3.6	30.1	0.7
	C5	B:PWD304	3.6	30.1	0.7
	CZ2	A:TRP28	3.6	42.8	0.7
	NE1	A:TRP28	3.8	41.9	0.7
	CE3	B:TRP46	3.9	32.4	0.7
	CH2	B:TRP46	4.0	32.6	0.7
	C2	B:PWD304	4.0	29.7	0.7
	CD2	A:TRP28	4.2	40.3	0.7
	CH2	A:TRP28	4.2	42.6	0.7
	O	B:HOH459	4.3	43.4	1.0
	CD1	A:TRP28	4.4	40.6	0.7
	CD2	B:TRP46	4.6	31.2	0.7
	CZ2	B:TRP46	4.6	32.5	0.7
	O	B:THR45	4.7	36.5	1.0
	CG	A:TRP28	4.7	40.3	0.7
	CE3	A:TRP28	4.8	41.8	0.7
	CZ3	A:TRP28	4.8	42.0	0.7
	CE2	B:TRP46	4.9	32.3	0.7
	C4	B:PWD304	4.9	29.9	0.7

Fluorine binding site 3 out of 3 in 5qtn

Go back to

Fluorine Binding Sites List in 5qtn

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ss-4432 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:F304 b:46.6 occ:0.90	F	C:PWD304	0.0	46.6	0.9
	C	C:PWD304	1.3	44.2	0.9
	C6	C:PWD304	2.3	45.6	0.9
	C1	C:PWD304	2.4	43.8	0.9
	CE2	C:TRP28	3.2	57.6	0.9
	NE1	C:TRP28	3.2	59.3	0.9
	CZ2	C:TRP28	3.5	58.0	0.9
	C5	C:PWD304	3.6	43.9	0.9
	N	C:PWD304	3.6	42.7	0.9
	CD2	C:TRP28	3.8	58.7	0.9
	CD1	C:TRP28	3.8	57.9	0.9
	CZ3	D:TRP46	3.9	43.3	1.0
	CE3	D:TRP46	4.0	44.3	1.0
	C2	C:PWD304	4.0	43.4	0.9
	CG	C:TRP28	4.1	58.9	0.9
	CH2	C:TRP28	4.2	57.5	0.9
	CH2	D:TRP46	4.3	41.8	1.0
	CD2	D:TRP46	4.4	42.4	1.0
	CE3	C:TRP28	4.5	58.5	0.9
	CZ3	C:TRP28	4.7	58.0	0.9
	CZ2	D:TRP46	4.7	43.9	1.0
	CE2	D:TRP46	4.8	41.5	1.0
	C4	C:PWD304	4.9	45.8	0.9
	O	D:THR45	4.9	50.2	1.0

Reference:

Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Pandda Analysis Group Deposition To Be Published.

Page generated: Sun Dec 13 12:32:29 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3

	© Copyright 2008-2020 by atomistry.com
Home \| Site Map \| Copyright \| Contact us \| Privacy