Fluorine in PDB 2cll: Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9)

Enzymatic activity of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9)

All present enzymatic activity of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9):
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9), PDB code: 2cll was solved by H.Ngo, N.Kimmich, R.Harris, D.Niks, L.Blumenstein, V.Kulik, T.R.Barends, I.Schlichting, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.36 / 1.6
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	182.530, 59.770, 67.340, 90.00, 94.66, 90.00
*R / R_free (%)*	21.7 / 24.5

Other elements in 2cll:

The structure of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9) (pdb code 2cll). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9), PDB code: 2cll:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2cll

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Fluorine Binding Sites List in 2cll

Fluorine binding site 1 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1268 b:28.7 occ:0.92	F9F	A:F9F1268	0.0	28.7	0.9
	C8	A:F9F1268	1.3	31.1	0.9
	F10	A:F9F1268	2.1	28.3	0.9
	F11	A:F9F1268	2.2	27.4	0.9
	O7	A:F9F1268	2.3	31.6	0.9
	O	A:HOH2083	3.2	17.8	1.0
	O	B:HOH2020	3.2	23.2	1.0
	O	B:HOH2042	3.3	22.4	1.0
	O	A:ALA129	3.4	18.1	1.0
	CB	B:PRO18	3.5	18.6	1.0
	O	A:HOH2116	3.5	33.6	1.0
	C1	A:F9F1268	3.5	34.2	0.9
	CB	A:ALA59	3.8	29.0	1.0
	CG	B:PRO18	3.9	17.5	1.0
	CA	B:PRO18	4.2	17.6	1.0
	CB	A:ALA129	4.2	16.9	1.0
	C	A:ALA129	4.2	16.7	1.0
	CA	A:ALA129	4.3	16.3	1.0
	C2	A:F9F1268	4.3	34.7	0.9
	C6	A:F9F1268	4.5	34.6	0.9
	CD1	A:ILE153	4.8	29.9	1.0
	CG1	A:ILE153	4.9	29.7	1.0
	CZ	A:PHE212	4.9	35.0	1.0
	N	B:GLN19	4.9	18.0	1.0

Fluorine binding site 2 out of 3 in 2cll

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Fluorine Binding Sites List in 2cll

Fluorine binding site 2 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1268 b:28.3 occ:0.92	F10	A:F9F1268	0.0	28.3	0.9
	C8	A:F9F1268	1.3	31.1	0.9
	F9F	A:F9F1268	2.1	28.7	0.9
	F11	A:F9F1268	2.2	27.4	0.9
	O7	A:F9F1268	2.3	31.6	0.9
	C1	A:F9F1268	2.9	34.2	0.9
	C2	A:F9F1268	3.2	34.7	0.9
	O	B:HOH2020	3.2	23.2	1.0
	CD1	A:ILE153	3.2	29.9	1.0
	O	B:HOH2042	3.6	22.4	1.0
	CZ	A:PHE212	3.7	35.0	1.0
	CG1	A:ILE153	3.9	29.7	1.0
	C6	A:F9F1268	3.9	34.6	0.9
	CE1	A:PHE212	4.0	34.6	1.0
	O	A:HOH2083	4.1	17.8	1.0
	O	A:HOH2116	4.2	33.6	1.0
	CD2	A:LEU177	4.3	31.4	1.0
	C3	A:F9F1268	4.4	34.6	0.9
	CG2	A:ILE153	4.4	27.5	1.0
	CG	A:LEU177	4.6	32.0	1.0
	CD1	A:LEU177	4.7	31.4	1.0
	CE2	A:PHE212	4.7	33.6	1.0
	CB	A:ILE153	4.8	27.8	1.0
	C5	A:F9F1268	5.0	34.3	0.9

Fluorine binding site 3 out of 3 in 2cll

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Fluorine Binding Sites List in 2cll

Fluorine binding site 3 out of 3 in the Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase (External Aldimine State) in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino-1- Ethylphosphate (F9) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1268 b:27.4 occ:0.92	F11	A:F9F1268	0.0	27.4	0.9
	C8	A:F9F1268	1.3	31.1	0.9
	F9F	A:F9F1268	2.2	28.7	0.9
	F10	A:F9F1268	2.2	28.3	0.9
	O7	A:F9F1268	2.3	31.6	0.9
	C1	A:F9F1268	3.0	34.2	0.9
	C2	A:F9F1268	3.0	34.7	0.9
	O	A:HOH2083	3.0	17.8	1.0
	CA	A:ALA129	3.4	16.3	1.0
	CD1	A:ILE153	3.4	29.9	1.0
	O	A:ALA129	3.5	18.1	1.0
	CD2	A:LEU127	3.5	20.0	1.0
	CG1	A:ILE153	3.6	29.7	1.0
	CB	A:ALA129	3.6	16.9	1.0
	C	A:ALA129	3.9	16.7	1.0
	O	A:HOH2085	4.1	29.5	1.0
	C6	A:F9F1268	4.3	34.6	0.9
	O	B:HOH2042	4.4	22.4	1.0
	C3	A:F9F1268	4.4	34.6	0.9
	N	A:ALA129	4.4	15.5	1.0
	CG	A:LEU127	4.8	19.8	1.0
	CD1	A:LEU127	4.8	20.1	1.0
	O	A:VAL128	4.8	14.1	1.0
	O	B:HOH2020	4.8	23.2	1.0
	CB	A:ILE153	4.9	27.8	1.0
	C	A:VAL128	5.0	13.7	1.0

Reference:

H.Ngo, N.Kimmich, R.Harris, D.Niks, L.Blumenstein, V.Kulik, T.R.Barends, I.Schlichting, M.F.Dunn. Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction By Alpha- Site Ligands. Biochemistry V. 46 7740 2007.
ISSN: ISSN 0006-2960
PubMed: 17559232
DOI: 10.1021/BI7003872

Page generated: Wed Jul 31 13:58:19 2024

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