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Fluorine in PDB 3nm1: The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes

Enzymatic activity of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes

All present enzymatic activity of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes:
2.5.1.3; 2.7.1.50;

Protein crystallography data

The structure of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes, PDB code: 3nm1 was solved by D.Paul, A.Chatterjee, T.P.Begley, S.E.Ealick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.55 / 3.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 104.938, 154.212, 148.704, 90.00, 102.10, 90.00
R / Rfree (%) 20.1 / 23.2

Other elements in 3nm1:

The structure of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes also contains other interesting chemical elements:

Magnesium (Mg) 6 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes (pdb code 3nm1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes, PDB code: 3nm1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in 3nm1

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Fluorine binding site 1 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F542

b:77.6
occ:1.00
F1 A:IFP542 0.0 77.6 1.0
CM2 A:IFP542 1.3 75.2 1.0
F2 A:IFP542 2.1 71.0 1.0
F3 A:IFP542 2.2 75.1 1.0
C2A A:IFP542 2.2 73.3 1.0
N1A A:IFP542 2.6 73.0 1.0
CE1 A:HIS90 3.1 75.4 1.0
CA A:GLY136 3.2 73.4 1.0
N3A A:IFP542 3.5 73.5 1.0
CE1 A:TYR134 3.5 79.3 1.0
N A:GLY136 3.6 74.3 1.0
CG2 A:VAL177 3.6 68.0 1.0
ND1 A:HIS90 3.6 74.7 1.0
CE2 A:TYR13 3.8 68.1 1.0
NE2 A:HIS90 3.9 74.7 1.0
C6A A:IFP542 4.0 71.2 1.0
OH A:TYR134 4.2 70.7 1.0
CZ A:TYR134 4.4 75.0 1.0
CD2 A:TYR13 4.4 72.3 1.0
CD1 A:TYR134 4.4 72.8 1.0
C A:ILE135 4.5 74.8 1.0
C4A A:IFP542 4.6 76.1 1.0
CZ A:TYR13 4.6 69.3 1.0
C A:GLY136 4.6 77.6 1.0
OH A:TYR13 4.6 69.6 1.0
CG A:HIS90 4.6 72.4 1.0
CD2 A:HIS90 4.7 74.0 1.0
C5A A:IFP542 4.7 73.6 1.0
O A:VAL177 4.8 73.8 1.0
CB A:VAL177 4.8 64.8 1.0
O A:ILE135 4.9 71.2 1.0

Fluorine binding site 2 out of 18 in 3nm1

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Fluorine binding site 2 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F542

b:71.0
occ:1.00
F2 A:IFP542 0.0 71.0 1.0
CM2 A:IFP542 1.3 75.2 1.0
F1 A:IFP542 2.1 77.6 1.0
F3 A:IFP542 2.2 75.1 1.0
C2A A:IFP542 2.3 73.3 1.0
SG A:CYS207 3.1 75.5 1.0
N1A A:IFP542 3.1 73.0 1.0
N3A A:IFP542 3.2 73.5 1.0
CE2 A:TYR13 3.5 68.1 1.0
CD2 A:TYR13 3.7 72.3 1.0
CB A:CYS207 3.8 69.1 1.0
CD1 A:ILE179 3.8 65.8 1.0
CZ A:TYR13 4.0 69.3 1.0
CG2 A:VAL15 4.1 64.1 1.0
CG2 A:VAL177 4.4 68.0 1.0
C6A A:IFP542 4.4 71.2 1.0
C4A A:IFP542 4.4 76.1 1.0
OH A:TYR13 4.4 69.6 1.0
CG A:TYR13 4.4 70.9 1.0
CG1 A:ILE179 4.4 69.8 1.0
CB A:ILE179 4.5 72.3 1.0
CE1 A:TYR13 4.6 71.2 1.0
CE1 A:HIS90 4.7 75.4 1.0
CD1 A:TYR13 4.8 70.1 1.0
CA A:GLY136 4.8 73.4 1.0
C5A A:IFP542 4.9 73.6 1.0

Fluorine binding site 3 out of 18 in 3nm1

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Fluorine binding site 3 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F542

b:75.1
occ:1.00
F3 A:IFP542 0.0 75.1 1.0
CM2 A:IFP542 1.3 75.2 1.0
F1 A:IFP542 2.2 77.6 1.0
F2 A:IFP542 2.2 71.0 1.0
C2A A:IFP542 2.3 73.3 1.0
N3A A:IFP542 2.7 73.5 1.0
OH A:TYR13 2.8 69.6 1.0
CE2 A:TYR13 3.0 68.1 1.0
CZ A:TYR13 3.1 69.3 1.0
ND1 A:HIS90 3.1 74.7 1.0
OH A:TYR134 3.3 70.7 1.0
CE1 A:HIS90 3.3 75.4 1.0
OE1 A:GLN43 3.4 78.8 1.0
N1A A:IFP542 3.5 73.0 1.0
CG A:HIS90 3.7 72.4 1.0
NE2 A:HIS90 3.9 74.7 1.0
CE1 A:TYR134 4.0 79.3 1.0
CD2 A:TYR13 4.0 72.3 1.0
C4A A:IFP542 4.0 76.1 1.0
CD A:GLN43 4.1 77.3 1.0
CZ A:TYR134 4.1 75.0 1.0
CE1 A:TYR13 4.1 71.2 1.0
CD2 A:HIS90 4.1 74.0 1.0
NE2 A:GLN43 4.3 74.6 1.0
CG2 A:VAL15 4.3 64.1 1.0
CB A:HIS90 4.4 66.4 1.0
C6A A:IFP542 4.6 71.2 1.0
C5A A:IFP542 4.8 73.6 1.0
CG A:TYR13 4.9 70.9 1.0
N4A A:IFP542 4.9 77.4 1.0
CD1 A:TYR13 4.9 70.1 1.0

Fluorine binding site 4 out of 18 in 3nm1

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Fluorine binding site 4 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F542

b:72.9
occ:1.00
F1 F:IFP542 0.0 72.9 1.0
CM2 F:IFP542 1.3 76.7 1.0
F2 F:IFP542 2.2 75.2 1.0
F3 F:IFP542 2.2 78.5 1.0
C2A F:IFP542 2.3 72.8 1.0
N1A F:IFP542 2.7 71.4 1.0
CE1 F:HIS90 3.2 74.6 1.0
CE1 F:TYR134 3.3 70.2 1.0
CA F:GLY136 3.3 63.7 1.0
N3A F:IFP542 3.5 70.8 1.0
CG2 F:VAL177 3.5 64.4 1.0
ND1 F:HIS90 3.7 72.8 1.0
N F:GLY136 3.8 63.8 1.0
OH F:TYR134 3.8 63.7 1.0
CE2 F:TYR13 3.9 63.5 1.0
NE2 F:HIS90 3.9 76.7 1.0
CZ F:TYR134 4.0 64.7 1.0
C6A F:IFP542 4.1 72.7 1.0
CD1 F:TYR134 4.2 67.9 1.0
C F:ILE135 4.4 62.0 1.0
CD2 F:TYR13 4.5 59.7 1.0
C4A F:IFP542 4.6 74.9 1.0
CG F:HIS90 4.6 71.0 1.0
CZ F:TYR13 4.6 65.9 1.0
O F:ILE135 4.6 62.8 1.0
OH F:TYR13 4.7 64.4 1.0
C F:GLY136 4.7 64.2 1.0
CD2 F:HIS90 4.7 74.5 1.0
C5A F:IFP542 4.8 74.6 1.0
CB F:VAL177 5.0 62.8 1.0

Fluorine binding site 5 out of 18 in 3nm1

Go back to Fluorine Binding Sites List in 3nm1
Fluorine binding site 5 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F542

b:75.2
occ:1.00
F2 F:IFP542 0.0 75.2 1.0
CM2 F:IFP542 1.3 76.7 1.0
F1 F:IFP542 2.2 72.9 1.0
F3 F:IFP542 2.2 78.5 1.0
C2A F:IFP542 2.3 72.8 1.0
N3A F:IFP542 2.6 70.8 1.0
OH F:TYR13 3.0 64.4 1.0
CE2 F:TYR13 3.1 63.5 1.0
NE2 F:GLN43 3.1 74.0 1.0
OH F:TYR134 3.1 63.7 1.0
CZ F:TYR13 3.2 65.9 1.0
ND1 F:HIS90 3.5 72.8 1.0
N1A F:IFP542 3.5 71.4 1.0
CE1 F:HIS90 3.6 74.6 1.0
CG F:HIS90 3.8 71.0 1.0
C4A F:IFP542 3.9 74.9 1.0
NE2 F:HIS90 3.9 76.7 1.0
CE1 F:TYR134 4.0 70.2 1.0
CD2 F:TYR13 4.0 59.7 1.0
CZ F:TYR134 4.0 64.7 1.0
CD F:GLN43 4.1 72.8 1.0
CD2 F:HIS90 4.1 74.5 1.0
CE1 F:TYR13 4.2 64.2 1.0
CB F:HIS90 4.5 68.1 1.0
CG2 F:VAL15 4.5 63.2 1.0
OE1 F:GLN43 4.6 74.0 1.0
C6A F:IFP542 4.6 72.7 1.0
C5A F:IFP542 4.7 74.6 1.0
N4A F:IFP542 4.7 74.1 1.0
SG F:CYS207 4.8 80.1 1.0
CG F:TYR13 4.9 59.8 1.0
CD1 F:TYR13 4.9 63.7 1.0
CG2 F:VAL177 4.9 64.4 1.0

Fluorine binding site 6 out of 18 in 3nm1

Go back to Fluorine Binding Sites List in 3nm1
Fluorine binding site 6 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F542

b:78.5
occ:1.00
F3 F:IFP542 0.0 78.5 1.0
CM2 F:IFP542 1.3 76.7 1.0
F2 F:IFP542 2.2 75.2 1.0
F1 F:IFP542 2.2 72.9 1.0
C2A F:IFP542 2.3 72.8 1.0
SG F:CYS207 3.1 80.1 1.0
N1A F:IFP542 3.1 71.4 1.0
N3A F:IFP542 3.2 70.8 1.0
CE2 F:TYR13 3.5 63.5 1.0
CG2 F:VAL177 3.6 64.4 1.0
CD2 F:TYR13 3.6 59.7 1.0
CB F:CYS207 3.7 69.3 1.0
CD1 F:ILE179 3.8 75.1 1.0
CZ F:TYR13 4.1 65.9 1.0
CG2 F:VAL15 4.2 63.2 1.0
C6A F:IFP542 4.4 72.7 1.0
NE2 F:GLN43 4.4 74.0 1.0
CG F:TYR13 4.4 59.8 1.0
CG1 F:ILE179 4.4 74.2 1.0
CB F:ILE179 4.4 72.8 1.0
C4A F:IFP542 4.4 74.9 1.0
OH F:TYR13 4.6 64.4 1.0
CE1 F:TYR13 4.7 64.2 1.0
CA F:GLY136 4.8 63.7 1.0
CD1 F:TYR13 4.9 63.7 1.0
C5A F:IFP542 4.9 74.6 1.0
CE1 F:HIS90 4.9 74.6 1.0
CG2 F:ILE179 4.9 73.1 1.0
CE1 F:TYR134 4.9 70.2 1.0
CB F:VAL177 4.9 62.8 1.0
OH F:TYR134 5.0 63.7 1.0

Fluorine binding site 7 out of 18 in 3nm1

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Fluorine binding site 7 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F542

b:80.1
occ:1.00
F1 E:IFP542 0.0 80.1 1.0
CM2 E:IFP542 1.3 76.5 1.0
F3 E:IFP542 2.1 80.7 1.0
F2 E:IFP542 2.2 71.2 1.0
C2A E:IFP542 2.3 75.9 1.0
N3A E:IFP542 2.9 80.7 1.0
SG E:CYS207 3.1 83.3 1.0
CE2 E:TYR13 3.1 73.9 1.0
CG2 E:VAL15 3.3 66.4 1.0
CZ E:TYR13 3.4 70.0 1.0
N1A E:IFP542 3.5 68.6 1.0
CD2 E:TYR13 3.6 75.9 1.0
NE2 E:GLN43 3.7 78.3 1.0
OH E:TYR13 3.8 74.8 1.0
CD1 E:ILE179 3.8 70.2 1.0
CE1 E:TYR13 4.0 70.5 1.0
CB E:CYS207 4.1 73.0 1.0
CG E:TYR13 4.2 72.4 1.0
C4A E:IFP542 4.2 77.0 1.0
CD1 E:TYR13 4.4 71.9 1.0
CD E:GLN43 4.6 78.2 1.0
C6A E:IFP542 4.6 71.0 1.0
CG1 E:ILE179 4.6 70.6 1.0
CB E:VAL15 4.7 65.9 1.0
CG2 E:VAL177 4.8 66.6 1.0
OH E:TYR134 4.9 72.1 1.0
C5A E:IFP542 4.9 73.9 1.0

Fluorine binding site 8 out of 18 in 3nm1

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Fluorine binding site 8 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F542

b:71.2
occ:1.00
F2 E:IFP542 0.0 71.2 1.0
CM2 E:IFP542 1.3 76.5 1.0
F3 E:IFP542 2.1 80.7 1.0
F1 E:IFP542 2.2 80.1 1.0
C2A E:IFP542 2.3 75.9 1.0
N1A E:IFP542 2.6 68.6 1.0
CG2 E:VAL177 3.3 66.6 1.0
CA E:GLY136 3.5 66.0 1.0
N3A E:IFP542 3.6 80.7 1.0
CE2 E:TYR13 3.8 73.9 1.0
CD1 E:ILE179 4.0 70.2 1.0
C6A E:IFP542 4.1 71.0 1.0
CE1 E:HIS90 4.1 74.8 1.0
CD2 E:TYR13 4.1 75.9 1.0
SG E:CYS207 4.2 83.3 1.0
CB E:VAL177 4.2 62.7 1.0
N E:GLY136 4.3 68.4 1.0
CE1 E:TYR134 4.3 74.6 1.0
CB E:CYS207 4.4 73.0 1.0
CB E:ILE179 4.5 69.4 1.0
ND1 E:HIS90 4.5 77.6 1.0
CZ E:TYR13 4.6 70.0 1.0
NE2 E:HIS90 4.6 70.9 1.0
CG1 E:ILE179 4.7 70.6 1.0
C E:GLY136 4.7 70.9 1.0
C4A E:IFP542 4.7 77.0 1.0
OH E:TYR13 4.9 74.8 1.0
O E:VAL177 4.9 59.9 1.0
C5A E:IFP542 4.9 73.9 1.0
OH E:TYR134 4.9 72.1 1.0
CG2 E:ILE179 5.0 71.8 1.0

Fluorine binding site 9 out of 18 in 3nm1

Go back to Fluorine Binding Sites List in 3nm1
Fluorine binding site 9 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F542

b:80.7
occ:1.00
F3 E:IFP542 0.0 80.7 1.0
CM2 E:IFP542 1.3 76.5 1.0
F1 E:IFP542 2.1 80.1 1.0
F2 E:IFP542 2.1 71.2 1.0
C2A E:IFP542 2.3 75.9 1.0
N3A E:IFP542 2.9 80.7 1.0
ND1 E:HIS90 3.0 77.6 1.0
CE2 E:TYR13 3.1 73.9 1.0
OH E:TYR13 3.1 74.8 1.0
OH E:TYR134 3.1 72.1 1.0
CE1 E:HIS90 3.2 74.8 1.0
N1A E:IFP542 3.3 68.6 1.0
NE2 E:GLN43 3.4 78.3 1.0
CZ E:TYR13 3.4 70.0 1.0
CE1 E:TYR134 3.5 74.6 1.0
CG E:HIS90 3.5 75.5 1.0
NE2 E:HIS90 3.7 70.9 1.0
CZ E:TYR134 3.8 73.7 1.0
CD2 E:HIS90 3.9 75.3 1.0
CD2 E:TYR13 4.1 75.9 1.0
C4A E:IFP542 4.2 77.0 1.0
CB E:HIS90 4.3 74.1 1.0
C6A E:IFP542 4.4 71.0 1.0
CE1 E:TYR13 4.6 70.5 1.0
CD E:GLN43 4.6 78.2 1.0
CG2 E:VAL177 4.6 66.6 1.0
CD1 E:TYR134 4.7 73.2 1.0
C5A E:IFP542 4.8 73.9 1.0
CA E:GLY136 4.9 66.0 1.0
CG2 E:VAL15 5.0 66.4 1.0

Fluorine binding site 10 out of 18 in 3nm1

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Fluorine binding site 10 out of 18 in the The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of The Crystal Structure of Candida Glabrata THI6, A Bifunctional Enzyme Involved in Thiamin Biosyhthesis of Eukaryotes within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F542

b:74.6
occ:1.00
F1 D:IFP542 0.0 74.6 1.0
CM2 D:IFP542 1.3 72.4 1.0
F3 D:IFP542 2.2 72.6 1.0
F2 D:IFP542 2.2 66.4 1.0
C2A D:IFP542 2.4 71.1 1.0
N3A D:IFP542 2.9 70.3 1.0
NE2 D:GLN43 3.2 70.0 1.0
SG D:CYS207 3.2 83.5 1.0
CE2 D:TYR13 3.4 62.5 1.0
CG2 D:VAL15 3.4 60.4 1.0
N1A D:IFP542 3.5 65.7 1.0
CZ D:TYR13 3.5 61.1 1.0
CD2 D:TYR13 3.7 62.0 1.0
OH D:TYR13 4.0 62.0 1.0
CE1 D:TYR13 4.0 61.7 1.0
CG D:TYR13 4.1 60.2 1.0
C4A D:IFP542 4.2 69.2 1.0
CD1 D:ILE179 4.2 66.7 1.0
CD1 D:TYR13 4.3 63.1 1.0
CB D:CYS207 4.3 67.7 1.0
CD D:GLN43 4.4 68.1 1.0
OH D:TYR134 4.7 58.9 1.0
C6A D:IFP542 4.7 65.2 1.0
CB D:VAL15 4.8 60.3 1.0
NE2 D:HIS90 4.9 72.1 1.0
CG1 D:ILE179 4.9 63.1 1.0
CG2 D:VAL177 4.9 65.7 1.0
CE1 D:HIS90 4.9 70.7 1.0
C5A D:IFP542 4.9 66.4 1.0
CE1 D:TYR134 5.0 63.2 1.0

Reference:

D.Paul, A.Chatterjee, T.P.Begley, S.E.Ealick. Domain Organization in Candida Glabrata THI6, A Bifunctional Enzyme Required For Thiamin Biosynthesis in Eukaryotes . Biochemistry V. 49 9922 2010.
ISSN: ISSN 0006-2960
PubMed: 20968298
DOI: 10.1021/BI101008U
Page generated: Wed Jul 31 21:01:49 2024

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