Fluorine in PDB 3g4f: Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate

Enzymatic activity of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate

All present enzymatic activity of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate:
4.2.3.13;

Protein crystallography data

The structure of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate, PDB code: 3g4f was solved by H.A.Gennadios, L.Di Costanzo, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	47.70 / 2.65
*Space group*	P 2₁ 3
*Cell size a, b, c (Å), α, β, γ (°)*	158.195, 158.195, 158.195, 90.00, 90.00, 90.00
*R / R_free (%)*	20.1 / 25.6

Other elements in 3g4f:

The structure of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate also contains other interesting chemical elements:

Magnesium

(Mg)

6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate (pdb code 3g4f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate, PDB code: 3g4f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3g4f

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Fluorine Binding Sites List in 3g4f

Fluorine binding site 1 out of 2 in the Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F801 b:80.4 occ:1.00	F	A:FPF801	0.0	80.4	1.0
	C2	A:FPF801	1.3	77.2	1.0
	C3	A:FPF801	2.3	82.9	1.0
	OE1	A:GLU455	2.5	90.2	1.0
	C1	A:FPF801	2.5	79.3	0.2
	MG	A:MG606	2.7	69.0	1.0
	CD	A:GLU455	2.8	85.2	1.0
	C5	A:FPF801	2.8	83.3	1.0
	O1	A:FPF801	2.8	79.5	1.0
	OD2	A:ASP451	2.8	74.2	1.0
	CG	A:GLU455	3.0	80.0	1.0
	CG	A:ASP451	3.6	76.3	1.0
	OE2	A:GLU455	3.6	80.3	1.0
	C4	A:FPF801	3.7	81.5	1.0
	OD1	A:ASP451	3.7	80.9	1.0
	C6	A:FPF801	3.8	78.7	1.0
	O	A:ASP451	4.3	75.5	1.0
	P1	A:FPF801	4.3	87.2	1.0
	CB	A:GLU455	4.5	86.5	1.0
	O3B	A:FPF801	4.7	78.0	1.0
	CE2	A:TYR527	4.8	80.8	1.0
	O2A	A:FPF801	4.8	73.4	1.0
	O1A	A:FPF801	4.9	73.0	1.0

Fluorine binding site 2 out of 2 in 3g4f

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Fluorine Binding Sites List in 3g4f

Fluorine binding site 2 out of 2 in the Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of (+)- -Cadinene Synthase From Gossypium Arboreum in Complex with 2-Fluorofarnesyl Diphosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F802 b:71.2 occ:1.00	F	B:FPF802	0.0	71.2	1.0
	C2	B:FPF802	1.4	78.0	1.0
	OE1	B:GLU455	2.2	92.1	1.0
	C3	B:FPF802	2.4	85.6	1.0
	C1	B:FPF802	2.4	85.8	1.0
	O1	B:FPF802	2.5	87.4	1.0
	OD2	B:ASP451	2.7	75.8	1.0
	OD1	B:ASP451	2.7	64.9	1.0
	CD	B:GLU455	2.8	83.9	1.0
	MG	B:MG603	2.9	66.8	1.0
	C5	B:FPF802	2.9	88.3	1.0
	CG	B:GLU455	3.0	68.9	1.0
	CG	B:ASP451	3.0	65.3	1.0
	C4	B:FPF802	3.7	94.3	1.0
	P1	B:FPF802	3.8	99.3	1.0
	OE2	B:GLU455	3.9	88.7	1.0
	O1A	B:FPF802	4.0	97.0	1.0
	C6	B:FPF802	4.1	85.8	1.0
	CB	B:GLU455	4.4	66.2	1.0
	CB	B:ASP451	4.5	61.8	1.0
	O2A	B:FPF802	4.5	99.4	1.0
	O	B:ASP451	4.8	66.6	1.0
	O3A	B:FPF802	4.8	93.2	1.0
	O3B	B:FPF802	4.8	96.5	1.0
	O2B	B:FPF802	4.8	79.2	1.0
	CE2	B:TYR527	4.9	78.4	1.0
	C	B:ASP451	5.0	60.3	1.0

Reference:

H.A.Gennadios, V.Gonzalez, L.Di Costanzo, A.Li, F.Yu, D.J.Miller, R.K.Allemann, D.W.Christianson. Crystal Structure of (+)-Delta-Cadinene Synthase From Gossypium Arboreum and Evolutionary Divergence of Metal Binding Motifs For Catalysis. Biochemistry V. 48 6175 2009.
ISSN: ISSN 0006-2960
PubMed: 19489610
DOI: 10.1021/BI900483B

Page generated: Sun Dec 13 11:46:34 2020

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