Fluorine in PDB 4cmg: Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

Enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

All present enzymatic activity of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor:
1.5.1.33;

Protein crystallography data

The structure of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor, PDB code: 4cmg was solved by K.L.Barrack, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.83 / 2.00
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	73.920, 89.658, 84.078, 90.00, 115.97, 90.00
*R / R_free (%)*	16.064 / 21.271

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor (pdb code 4cmg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor, PDB code: 4cmg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4cmg

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Fluorine Binding Sites List in 4cmg

Fluorine binding site 1 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

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 Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1270 b:26.1 occ:1.00	FAD	A:UHX1270	0.0	26.1	1.0
	CAQ	A:UHX1270	1.3	23.2	1.0
	CAF	A:UHX1270	2.3	22.5	1.0
	CAE	A:UHX1270	2.3	23.6	1.0
	CG	A:MET163	3.2	16.1	1.0
	CB	A:MET163	3.4	14.7	1.0
	CAJ	A:UHX1270	3.6	21.8	1.0
	CAI	A:UHX1270	3.6	22.1	1.0
	SG	A:CYS168	3.6	24.8	1.0
	CAU	A:UHX1270	4.1	20.5	1.0
	CE	A:MET163	4.1	17.2	1.0
	CZ3	A:TRP221	4.1	33.3	1.0
	CH2	A:TRP221	4.1	34.9	1.0
	O	A:HOH2089	4.5	22.1	1.0
	SD	A:MET163	4.5	17.3	1.0
	O	A:GLY205	4.7	20.4	1.0
	CA	A:MET163	4.9	14.2	1.0

Fluorine binding site 2 out of 4 in 4cmg

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Fluorine Binding Sites List in 4cmg

Fluorine binding site 2 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

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 Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F1270 b:16.4 occ:1.00	FAD	B:UHX1270	0.0	16.4	1.0
	CAQ	B:UHX1270	1.4	16.8	1.0
	CAE	B:UHX1270	2.4	18.3	1.0
	CAF	B:UHX1270	2.4	16.8	1.0
	CG	B:MET163	3.2	14.0	1.0
	CB	B:MET163	3.4	13.0	1.0
	CAI	B:UHX1270	3.6	16.9	1.0
	CAJ	B:UHX1270	3.7	16.7	1.0
	SG	B:CYS168	3.9	28.9	1.0
	CE	B:MET163	4.0	15.2	1.0
	O	B:HOH2086	4.0	28.2	1.0
	CZ3	B:TRP221	4.1	32.6	1.0
	CAU	B:UHX1270	4.1	15.8	1.0
	CH2	B:TRP221	4.2	32.6	1.0
	SD	B:MET163	4.4	16.1	1.0
	CA	B:MET163	4.9	11.9	1.0
	CD2	B:LEU263	4.9	11.5	1.0

Fluorine binding site 3 out of 4 in 4cmg

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Fluorine Binding Sites List in 4cmg

Fluorine binding site 3 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:F1270 b:24.2 occ:1.00	FAD	C:UHX1270	0.0	24.2	1.0
	CAQ	C:UHX1270	1.3	22.9	1.0
	CAF	C:UHX1270	2.3	20.4	1.0
	CAE	C:UHX1270	2.4	22.1	1.0
	CG	C:MET163	3.2	14.3	1.0
	CB	C:MET163	3.5	13.7	1.0
	CAJ	C:UHX1270	3.6	21.2	1.0
	CAI	C:UHX1270	3.6	20.7	1.0
	CZ3	C:TRP221	3.7	35.1	1.0
	SG	C:CYS168	3.8	31.2	1.0
	CH2	C:TRP221	3.8	36.5	1.0
	O	C:HOH2068	4.1	17.9	1.0
	CAU	C:UHX1270	4.1	20.1	1.0
	CE	C:MET163	4.2	14.6	1.0
	SD	C:MET163	4.4	14.9	1.0
	CD2	C:LEU263	4.9	11.0	1.0
	CE3	C:TRP221	4.9	32.8	1.0
	O	C:GLY205	4.9	16.0	1.0

Fluorine binding site 4 out of 4 in 4cmg

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Fluorine Binding Sites List in 4cmg

Fluorine binding site 4 out of 4 in the Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Pteridine Reductase 1 (PTR1) From Trypanosoma Brucei in Ternary Complex with Cofactor and Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
D:F1270 b:18.0 occ:1.00	FAD	D:UHX1270	0.0	18.0	1.0
	CAQ	D:UHX1270	1.3	17.4	1.0
	CAE	D:UHX1270	2.3	16.5	1.0
	CAF	D:UHX1270	2.3	18.6	1.0
	CG	D:MET163	3.3	16.8	1.0
	CB	D:MET163	3.4	15.3	1.0
	CAI	D:UHX1270	3.6	15.6	1.0
	CAJ	D:UHX1270	3.6	17.0	1.0
	SG	D:CYS168	3.8	27.6	1.0
	CE	D:MET163	3.9	18.0	1.0
	CAU	D:UHX1270	4.1	16.0	1.0
	O	D:HOH2077	4.3	22.6	1.0
	CZ3	D:TRP221	4.4	32.5	1.0
	SD	D:MET163	4.5	16.4	1.0
	CH2	D:TRP221	4.6	32.4	1.0
	CD2	A:HIS267	4.9	17.9	1.0
	CA	D:MET163	4.9	14.1	1.0
	O	D:GLY205	4.9	20.0	1.0
	O	D:GLN166	5.0	17.2	1.0

Reference:

A.I.Khalaf, J.K.Huggan, C.J.Suckling, C.L.Gibson, K.Stewart, F.Giordani, M.P.Barrett, P.E.Wong, K.L.Barrack, W.N.Hunter. Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem. V. 57 6479 2014.
ISSN: ISSN 0022-2623
PubMed: 25007262
DOI: 10.1021/JM500483B

Page generated: Sun Dec 13 12:00:33 2020

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