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Fluorine in PDB 1rby: Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar

Enzymatic activity of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar

All present enzymatic activity of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar:
2.1.2.2;

Protein crystallography data

The structure of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar, PDB code: 1rby was solved by Y.Zhang, J.Desharnais, D.L.Boger, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.67 / 2.10
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 126.171, 126.171, 95.389, 90.00, 90.00, 120.00
R / Rfree (%) 24.5 / 26.4

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar (pdb code 1rby). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar, PDB code: 1rby:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 1rby

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Fluorine binding site 1 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F510

b:24.0
occ:1.00
 F2 A:KEU510 0.0 24.0 1.0
C6 A:KEU510 1.4 22.8 1.0
F1 A:KEU510 2.1 20.9 1.0
F A:KEU510 2.3 23.8 1.0
C5 A:KEU510 2.5 23.1 1.0
OA1 A:KEU510 2.7 21.1 1.0
C10 A:KEU510 2.8 24.2 1.0
C11 A:KEU510 3.2 23.0 1.0
C16 A:KEU510 3.3 23.9 1.0
O22 A:GAR523 3.4 52.6 1.0
CA A:SER118 3.5 23.3 1.0
OA2 A:KEU510 3.6 22.9 1.0
O A:HOH590 3.6 42.0 1.0
CE A:MET89 3.6 30.0 1.0
CB A:SER118 3.6 23.5 1.0
SD A:MET89 3.6 32.2 1.0
C1 A:KEU510 4.1 24.7 1.0
C15 A:KEU510 4.1 22.9 1.0
C12 A:KEU510 4.2 22.4 1.0
N A:SER118 4.2 22.6 1.0
O A:HOH607 4.4 32.7 1.0
C A:SER118 4.5 23.5 1.0
O A:SER118 4.6 25.2 1.0
O A:GLY117 4.6 21.8 1.0
C A:GLY117 4.6 22.2 1.0
C21 A:GAR523 4.6 48.8 1.0
O A:PHE88 4.8 21.2 1.0
C14 A:KEU510 4.9 24.4 1.0
C13 A:KEU510 4.9 23.4 1.0
C3 A:GAR523 4.9 50.5 1.0
N19 A:GAR523 4.9 50.6 1.0

Fluorine binding site 2 out of 12 in 1rby

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Fluorine binding site 2 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F510

b:20.9
occ:1.00
 F1 A:KEU510 0.0 20.9 1.0
C6 A:KEU510 1.3 22.8 1.0
F2 A:KEU510 2.1 24.0 1.0
C5 A:KEU510 2.2 23.1 1.0
O22 A:GAR523 2.2 52.6 1.0
F A:KEU510 2.2 23.8 1.0
C10 A:KEU510 2.5 24.2 1.0
OA2 A:KEU510 2.9 22.9 1.0
C1 A:KEU510 3.0 24.7 1.0
C21 A:GAR523 3.0 48.8 1.0
C23 A:GAR523 3.1 48.6 1.0
N24 A:GAR523 3.3 41.4 1.0
OA1 A:KEU510 3.5 21.1 1.0
N19 A:GAR523 3.5 50.6 1.0
C11 A:KEU510 3.8 23.0 1.0
C16 A:KEU510 3.8 23.9 1.0
O A:PHE88 3.9 21.2 1.0
CE A:MET89 3.9 30.0 1.0
OD1 A:ASN106 4.1 21.1 1.0
C3 A:GAR523 4.1 50.5 1.0
O A:ILE107 4.2 19.1 1.0
ND2 A:ASN106 4.3 19.8 1.0
SD A:MET89 4.5 32.2 1.0
O A:HOH590 4.6 42.0 1.0
O4 A:GAR523 4.6 50.3 1.0
C2 A:KEU510 4.6 24.3 1.0
CG A:ASN106 4.7 21.5 1.0
ND1 A:HIS108 4.9 16.8 1.0
C A:PHE88 5.0 22.6 1.0

Fluorine binding site 3 out of 12 in 1rby

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Fluorine binding site 3 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F510

b:23.8
occ:1.00
 F A:KEU510 0.0 23.8 1.0
C6 A:KEU510 1.3 22.8 1.0
F1 A:KEU510 2.2 20.9 1.0
F2 A:KEU510 2.3 24.0 1.0
C5 A:KEU510 2.4 23.1 1.0
OA2 A:KEU510 2.8 22.9 1.0
OA1 A:KEU510 2.9 21.1 1.0
O A:HOH590 3.1 42.0 1.0
CD A:PRO109 3.3 19.1 1.0
O22 A:GAR523 3.4 52.6 1.0
ND1 A:HIS108 3.5 16.8 1.0
C3 A:GAR523 3.6 50.5 1.0
O A:HOH607 3.6 32.7 1.0
N19 A:GAR523 3.6 50.6 1.0
C10 A:KEU510 3.7 24.2 1.0
C21 A:GAR523 4.0 48.8 1.0
O A:ILE107 4.1 19.1 1.0
CG A:PRO109 4.2 20.6 1.0
CE1 A:HIS108 4.2 18.5 1.0
CA A:HIS108 4.3 19.5 1.0
O4 A:GAR523 4.3 50.3 1.0
CG A:HIS108 4.4 18.3 1.0
O A:GLY117 4.5 21.8 1.0
C23 A:GAR523 4.5 48.6 1.0
CA A:SER118 4.5 23.3 1.0
C1 A:KEU510 4.6 24.7 1.0
N A:PRO109 4.6 19.6 1.0
CB A:HIS108 4.6 19.0 1.0
O8 A:GAR523 4.7 52.7 1.0
CE A:MET89 4.7 30.0 1.0
C2 A:GAR523 4.7 51.2 1.0
C11 A:KEU510 4.8 23.0 1.0
C A:HIS108 5.0 19.0 1.0

Fluorine binding site 4 out of 12 in 1rby

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Fluorine binding site 4 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F610

b:25.5
occ:1.00
 F2 B:KEU610 0.0 25.5 1.0
C6 B:KEU610 1.4 23.1 1.0
F1 B:KEU610 2.1 20.9 1.0
F B:KEU610 2.2 22.8 1.0
C5 B:KEU610 2.5 25.3 1.0
OA1 B:KEU610 2.7 23.0 1.0
C10 B:KEU610 3.0 26.4 1.0
C11 B:KEU610 3.1 25.5 1.0
C16 B:KEU610 3.2 25.3 1.0
CE B:MET89 3.4 29.0 1.0
O22 B:GAR623 3.5 48.4 1.0
CA B:SER118 3.6 23.6 1.0
O B:HOH693 3.6 36.0 1.0
OA2 B:KEU610 3.6 24.8 1.0
CB B:SER118 3.6 24.0 1.0
SD B:MET89 3.7 31.6 1.0
C12 B:KEU610 4.1 24.6 1.0
C15 B:KEU610 4.1 24.1 1.0
N B:SER118 4.3 23.6 1.0
O B:HOH680 4.4 34.9 1.0
C1 B:KEU610 4.5 30.2 1.0
C B:SER118 4.6 23.6 1.0
O B:SER118 4.6 24.8 1.0
O B:GLY117 4.6 23.4 1.0
C B:GLY117 4.7 23.4 1.0
C21 B:GAR623 4.7 44.2 1.0
O B:PHE88 4.8 22.8 1.0
C14 B:KEU610 4.9 24.3 1.0
C13 B:KEU610 4.9 23.4 1.0
C3 B:GAR623 4.9 47.9 1.0

Fluorine binding site 5 out of 12 in 1rby

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Fluorine binding site 5 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F610

b:20.9
occ:1.00
 F1 B:KEU610 0.0 20.9 1.0
C6 B:KEU610 1.3 23.1 1.0
F2 B:KEU610 2.1 25.5 1.0
F B:KEU610 2.2 22.8 1.0
C5 B:KEU610 2.2 25.3 1.0
O22 B:GAR623 2.3 48.4 1.0
C10 B:KEU610 2.8 26.4 1.0
OA2 B:KEU610 2.9 24.8 1.0
C23 B:GAR623 3.0 42.5 1.0
C21 B:GAR623 3.0 44.2 1.0
N24 B:GAR623 3.2 33.6 1.0
OA1 B:KEU610 3.4 23.0 1.0
N19 B:GAR623 3.6 46.5 1.0
CE B:MET89 3.7 29.0 1.0
C11 B:KEU610 3.7 25.5 1.0
C16 B:KEU610 3.8 25.3 1.0
O B:PHE88 3.9 22.8 1.0
C1 B:KEU610 4.0 30.2 1.0
C3 B:GAR623 4.0 47.9 1.0
OD1 B:ASN106 4.1 21.4 1.0
O B:ILE107 4.2 20.1 1.0
ND2 B:ASN106 4.3 21.6 1.0
C2 B:KEU610 4.4 29.2 1.0
O4 B:GAR623 4.5 48.3 1.0
O B:HOH693 4.6 36.0 1.0
SD B:MET89 4.6 31.6 1.0
CG B:ASN106 4.6 21.0 1.0
ND1 B:HIS108 5.0 18.1 1.0
C B:PHE88 5.0 22.7 1.0

Fluorine binding site 6 out of 12 in 1rby

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Fluorine binding site 6 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F610

b:22.8
occ:1.00
 F B:KEU610 0.0 22.8 1.0
C6 B:KEU610 1.3 23.1 1.0
F1 B:KEU610 2.2 20.9 1.0
F2 B:KEU610 2.2 25.5 1.0
C5 B:KEU610 2.3 25.3 1.0
OA2 B:KEU610 2.7 24.8 1.0
OA1 B:KEU610 2.7 23.0 1.0
O B:HOH693 3.2 36.0 1.0
CD B:PRO109 3.3 18.9 1.0
ND1 B:HIS108 3.4 18.1 1.0
O22 B:GAR623 3.5 48.4 1.0
C3 B:GAR623 3.7 47.9 1.0
O B:HOH680 3.7 34.9 1.0
C10 B:KEU610 3.7 26.4 1.0
N19 B:GAR623 3.9 46.5 1.0
O B:ILE107 4.1 20.1 1.0
C21 B:GAR623 4.1 44.2 1.0
CE1 B:HIS108 4.1 22.3 1.0
CG B:PRO109 4.2 20.9 1.0
CA B:HIS108 4.3 19.5 1.0
O4 B:GAR623 4.4 48.3 1.0
CG B:HIS108 4.4 20.0 1.0
C23 B:GAR623 4.5 42.5 1.0
O B:GLY117 4.5 23.4 1.0
CA B:SER118 4.6 23.6 1.0
C11 B:KEU610 4.6 25.5 1.0
O8 B:GAR623 4.6 47.5 1.0
N B:PRO109 4.6 19.7 1.0
CB B:HIS108 4.6 19.7 1.0
CE B:MET89 4.7 29.0 1.0
C2 B:GAR623 4.8 48.1 1.0
C1 B:KEU610 4.9 30.2 1.0
ND2 B:ASN106 5.0 21.6 1.0

Fluorine binding site 7 out of 12 in 1rby

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Fluorine binding site 7 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F710

b:31.0
occ:1.00
 F2 C:KEU710 0.0 31.0 1.0
C6 C:KEU710 1.4 31.6 1.0
F1 C:KEU710 2.1 30.6 1.0
F C:KEU710 2.3 32.4 1.0
C5 C:KEU710 2.5 33.0 1.0
OA1 C:KEU710 2.7 30.4 1.0
C10 C:KEU710 3.0 34.2 1.0
C11 C:KEU710 3.1 36.5 1.0
CE C:MET89 3.2 37.7 1.0
C16 C:KEU710 3.2 38.0 1.0
O C:HOH787 3.5 38.5 1.0
OA2 C:KEU710 3.5 32.8 1.0
SD C:MET89 3.6 39.4 1.0
CA C:SER118 3.6 32.6 1.0
CB C:SER118 3.8 34.2 1.0
C12 C:KEU710 4.1 37.7 1.0
C15 C:KEU710 4.2 40.0 1.0
O C:HOH725 4.3 27.5 1.0
N C:SER118 4.4 32.5 1.0
O C:HOH820 4.4 47.1 1.0
C1 C:KEU710 4.6 35.9 1.0
O C:GLY117 4.6 29.1 1.0
C C:SER118 4.6 32.5 1.0
C C:GLY117 4.7 30.9 1.0
O C:SER118 4.7 33.4 1.0
C13 C:KEU710 4.9 40.0 1.0
C14 C:KEU710 4.9 41.0 1.0
O C:HOH746 5.0 29.9 1.0
O C:PHE88 5.0 32.4 1.0

Fluorine binding site 8 out of 12 in 1rby

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Fluorine binding site 8 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F710

b:30.6
occ:1.00
 F1 C:KEU710 0.0 30.6 1.0
C6 C:KEU710 1.3 31.6 1.0
F2 C:KEU710 2.1 31.0 1.0
C5 C:KEU710 2.2 33.0 1.0
F C:KEU710 2.2 32.4 1.0
C10 C:KEU710 2.7 34.2 1.0
OA2 C:KEU710 2.9 32.8 1.0
O C:HOH746 3.2 29.9 1.0
O C:HOH727 3.3 30.3 1.0
CE C:MET89 3.4 37.7 1.0
OA1 C:KEU710 3.4 30.4 1.0
C11 C:KEU710 3.6 36.5 1.0
C16 C:KEU710 3.6 38.0 1.0
O C:HOH820 3.8 47.1 1.0
C1 C:KEU710 3.9 35.9 1.0
O C:PHE88 3.9 32.4 1.0
ND2 C:ASN106 4.0 28.4 1.0
O C:ILE107 4.3 22.8 1.0
C2 C:KEU710 4.3 33.4 1.0
OD1 C:ASN106 4.4 27.4 1.0
SD C:MET89 4.4 39.4 1.0
O C:HOH787 4.5 38.5 1.0
CG C:ASN106 4.7 26.9 1.0
C15 C:KEU710 4.9 40.0 1.0
C12 C:KEU710 5.0 37.7 1.0

Fluorine binding site 9 out of 12 in 1rby

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Fluorine binding site 9 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F710

b:32.4
occ:1.00
 F C:KEU710 0.0 32.4 1.0
C6 C:KEU710 1.4 31.6 1.0
F1 C:KEU710 2.2 30.6 1.0
F2 C:KEU710 2.3 31.0 1.0
C5 C:KEU710 2.4 33.0 1.0
OA2 C:KEU710 2.7 32.8 1.0
O C:HOH787 2.9 38.5 1.0
OA1 C:KEU710 2.9 30.4 1.0
O C:HOH820 3.2 47.1 1.0
CD C:PRO109 3.4 22.1 1.0
CD2 C:HIS108 3.6 25.6 1.0
O C:HOH725 3.7 27.5 1.0
C10 C:KEU710 3.8 34.2 1.0
O C:HOH746 4.0 29.9 1.0
O C:ILE107 4.0 22.8 1.0
CA C:HIS108 4.2 22.4 1.0
CG C:PRO109 4.3 23.3 1.0
NE2 C:HIS108 4.4 24.9 1.0
CE C:MET89 4.4 37.7 1.0
CG C:HIS108 4.5 24.2 1.0
CB C:HIS108 4.6 22.9 1.0
N C:PRO109 4.6 21.8 1.0
C11 C:KEU710 4.7 36.5 1.0
O C:GLY117 4.7 29.1 1.0
CA C:SER118 4.9 32.6 1.0
C C:ILE107 4.9 22.9 1.0
C1 C:KEU710 5.0 35.9 1.0
OD1 C:ASN106 5.0 27.4 1.0
C C:HIS108 5.0 21.7 1.0

Fluorine binding site 10 out of 12 in 1rby

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Fluorine binding site 10 out of 12 in the Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Gar Tfase Complex Structure with 10-(Trifluoroacetyl)- 5,10-Dideazaacyclic-5,6,7,8-Tetrahydrofolic Acid and Substrate Beta-Gar within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F810

b:31.1
occ:1.00
 F2 D:KEU810 0.0 31.1 1.0
C6 D:KEU810 1.4 31.0 1.0
F1 D:KEU810 2.1 29.9 1.0
F D:KEU810 2.3 31.8 1.0
C5 D:KEU810 2.5 31.8 1.0
OA1 D:KEU810 2.7 29.9 1.0
C10 D:KEU810 3.0 33.1 1.0
C11 D:KEU810 3.1 34.7 1.0
C16 D:KEU810 3.2 37.0 1.0
CE D:MET89 3.2 38.5 1.0
O D:HOH896 3.4 37.1 1.0
CA D:SER118 3.5 32.0 1.0
CB D:SER118 3.5 33.1 1.0
OA2 D:KEU810 3.5 30.2 1.0
SD D:MET89 3.6 39.5 1.0
C12 D:KEU810 4.1 36.3 1.0
C15 D:KEU810 4.1 38.0 1.0
O D:HOH819 4.2 24.5 1.0
N D:SER118 4.3 32.2 1.0
C1 D:KEU810 4.6 35.0 1.0
C D:SER118 4.6 31.8 1.0
O D:GLY117 4.6 29.5 1.0
C D:GLY117 4.7 31.0 1.0
O D:SER118 4.7 33.1 1.0
C13 D:KEU810 4.9 38.1 1.0
C14 D:KEU810 4.9 39.1 1.0
OG D:SER118 5.0 34.8 1.0

Reference:

Y.Zhang, J.Desharnais, D.L.Boger, I.A.Wilson. Human Gar Tfase Complex Structure To Be Published.
Page generated: Wed Jul 31 12:36:16 2024

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