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Fluorine in PDB 2x0h: BTGH84 Michaelis Complex

Enzymatic activity of BTGH84 Michaelis Complex

All present enzymatic activity of BTGH84 Michaelis Complex:
3.2.1.52;

Protein crystallography data

The structure of BTGH84 Michaelis Complex, PDB code: 2x0h was solved by Y.He, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.08 / 2.21
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.630, 163.147, 224.549, 90.00, 90.00, 90.00
R / Rfree (%) 19.42 / 22.589

Other elements in 2x0h:

The structure of BTGH84 Michaelis Complex also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the BTGH84 Michaelis Complex (pdb code 2x0h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the BTGH84 Michaelis Complex, PDB code: 2x0h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 1 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:37.7
occ:1.00
 F1 A:14T1000 0.0 37.7 1.0
C7 A:14T1000 1.4 34.5 1.0
F2 A:14T1000 2.2 39.5 1.0
C8 A:14T1000 2.4 34.8 1.0
O5 A:14T1000 2.7 31.4 1.0
CG2 A:THR310 3.0 25.5 1.0
CD2 A:TRP337 3.3 22.9 1.0
CE2 A:TRP337 3.4 24.1 1.0
CG A:TRP337 3.5 24.5 1.0
CD1 A:TYR282 3.5 29.7 1.0
N1 A:14T1000 3.6 35.1 1.0
NE1 A:TRP337 3.7 23.9 1.0
CE3 A:TRP337 3.7 22.9 1.0
SG A:CYS278 3.7 27.4 1.0
CD1 A:TRP337 3.7 24.7 1.0
CG A:TYR282 3.9 29.3 1.0
CZ2 A:TRP337 3.9 24.1 1.0
CE1 A:TYR282 4.0 29.1 1.0
CZ3 A:TRP337 4.2 23.5 1.0
CB A:TRP337 4.2 23.2 1.0
CH2 A:TRP337 4.3 22.3 1.0
CB A:TYR282 4.3 27.2 1.0
CB A:THR310 4.4 25.8 1.0
CD2 A:TYR282 4.6 33.1 1.0
ND2 A:ASN339 4.6 20.3 1.0
CZ A:TYR282 4.6 33.8 1.0
OD2 A:ASP242 4.6 34.3 1.0
CE2 A:TYR282 4.9 33.8 1.0
C5 A:14T1000 4.9 37.2 1.0
OG1 A:THR310 5.0 28.3 1.0

Fluorine binding site 2 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 2 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:39.5
occ:1.00
 F2 A:14T1000 0.0 39.5 1.0
C7 A:14T1000 1.4 34.5 1.0
F1 A:14T1000 2.2 37.7 1.0
C8 A:14T1000 2.3 34.8 1.0
N1 A:14T1000 2.7 35.1 1.0
CB A:ASP242 2.9 31.5 1.0
OD2 A:ASP242 2.9 34.3 1.0
CG A:ASP242 3.2 32.7 1.0
O5 A:14T1000 3.3 31.4 1.0
CD2 A:TYR282 3.3 33.1 1.0
CG A:TYR282 3.3 29.3 1.0
SG A:CYS278 3.4 27.4 1.0
CE2 A:TYR282 3.4 33.8 1.0
CD1 A:TYR282 3.5 29.7 1.0
CZ A:TYR282 3.6 33.8 1.0
CE1 A:TYR282 3.6 29.1 1.0
CB A:TYR282 4.1 27.2 1.0
C5 A:14T1000 4.1 37.2 1.0
OD1 A:ASP242 4.3 28.9 1.0
CA A:ASP242 4.4 32.8 1.0
OH A:TYR282 4.4 35.5 1.0
CZ2 A:TRP337 4.6 24.1 1.0
CH2 A:TRP337 4.7 22.3 1.0
CE2 A:TRP337 4.7 24.1 1.0
CG2 A:THR310 4.7 25.5 1.0
CZ3 A:TRP337 4.8 23.5 1.0
C1 A:14T1000 4.8 40.6 1.0
CD2 A:TRP337 4.9 22.9 1.0
CE3 A:TRP337 4.9 22.9 1.0
O A:PRO279 4.9 30.6 1.0
CB A:CYS278 5.0 24.1 1.0
C6 A:14T1000 5.0 33.5 1.0

Fluorine binding site 3 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 3 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:59.1
occ:0.70
 F3 A:14T1000 0.0 59.1 0.7
C14 A:14T1000 1.4 55.6 0.7
C13 A:14T1000 2.4 57.3 0.7
C9 A:14T1000 2.4 51.1 0.7
F4 A:14T1000 2.7 59.6 0.7
CZ2 A:TRP286 3.1 49.1 1.0
CE1 A:HIS433 3.3 38.4 1.0
CH2 A:TRP286 3.6 47.5 1.0
C12 A:14T1000 3.6 56.9 0.7
C10 A:14T1000 3.7 50.5 0.7
CG2 A:VAL314 4.0 35.6 1.0
NE2 A:HIS433 4.1 37.0 1.0
C11 A:14T1000 4.1 52.6 0.7
ND1 A:HIS433 4.3 37.2 1.0
CE2 A:TRP286 4.3 49.1 1.0
CG1 A:VAL314 4.5 32.3 1.0
CB A:VAL314 4.6 34.2 1.0
O A:HOH2240 4.8 48.0 1.0
NE1 A:TRP286 4.8 51.1 1.0
OH A:TYR282 4.9 35.5 1.0
CZ3 A:TRP286 4.9 49.2 1.0
O6 A:14T1000 4.9 46.0 0.7
O A:HOH2317 4.9 42.2 1.0

Fluorine binding site 4 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 4 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:59.6
occ:0.70
 F4 A:14T1000 0.0 59.6 0.7
C13 A:14T1000 1.4 57.3 0.7
C12 A:14T1000 2.4 56.9 0.7
C14 A:14T1000 2.4 55.6 0.7
F3 A:14T1000 2.7 59.1 0.7
C11 A:14T1000 3.6 52.6 0.7
C9 A:14T1000 3.7 51.1 0.7
CH2 A:TRP286 3.7 47.5 1.0
CZ2 A:TRP286 3.8 49.1 1.0
C10 A:14T1000 4.2 50.5 0.7

Fluorine binding site 5 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 5 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1000

b:31.2
occ:1.00
 F1 B:14T1000 0.0 31.2 1.0
C7 B:14T1000 1.4 31.1 1.0
F2 B:14T1000 2.1 35.5 1.0
C8 B:14T1000 2.3 31.1 1.0
O5 B:14T1000 2.5 28.4 1.0
CG2 B:THR310 3.0 23.7 1.0
CD2 B:TRP337 3.0 21.7 1.0
CE2 B:TRP337 3.2 23.9 1.0
CG B:TRP337 3.4 22.6 1.0
CE3 B:TRP337 3.4 18.1 1.0
N1 B:14T1000 3.5 31.0 1.0
NE1 B:TRP337 3.6 24.2 1.0
CD1 B:TRP337 3.7 24.0 1.0
CZ2 B:TRP337 3.7 23.4 1.0
SG B:CYS278 3.8 28.7 1.0
CZ3 B:TRP337 3.9 17.6 1.0
CD1 B:TYR282 3.9 31.4 1.0
CH2 B:TRP337 4.0 21.2 1.0
CB B:TRP337 4.1 23.1 1.0
CG B:TYR282 4.1 28.2 1.0
CE1 B:TYR282 4.3 31.0 1.0
CB B:TYR282 4.5 28.2 1.0
CB B:THR310 4.5 25.4 1.0
ND2 B:ASN339 4.7 20.7 1.0
OD2 B:ASP242 4.7 36.8 1.0
CD2 B:TYR282 4.7 27.9 1.0
C5 B:14T1000 4.8 35.1 1.0
CZ B:TYR282 4.8 31.5 1.0
CB B:ASP242 5.0 31.5 1.0

Fluorine binding site 6 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 6 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1000

b:35.5
occ:1.00
 F2 B:14T1000 0.0 35.5 1.0
C7 B:14T1000 1.4 31.1 1.0
F1 B:14T1000 2.1 31.2 1.0
C8 B:14T1000 2.4 31.1 1.0
N1 B:14T1000 2.9 31.0 1.0
CB B:ASP242 3.0 31.5 1.0
CD2 B:TYR282 3.1 27.9 1.0
CG B:TYR282 3.2 28.2 1.0
O5 B:14T1000 3.3 28.4 1.0
SG B:CYS278 3.3 28.7 1.0
OD2 B:ASP242 3.3 36.8 1.0
CE2 B:TYR282 3.3 28.3 1.0
CD1 B:TYR282 3.4 31.4 1.0
CG B:ASP242 3.5 33.5 1.0
CZ B:TYR282 3.6 31.5 1.0
CE1 B:TYR282 3.6 31.0 1.0
CB B:TYR282 3.8 28.2 1.0
C5 B:14T1000 4.3 35.1 1.0
CA B:ASP242 4.4 33.5 1.0
CG2 B:THR310 4.5 23.7 1.0
OH B:TYR282 4.5 34.9 1.0
OD1 B:ASP242 4.5 32.8 1.0
CH2 B:TRP337 4.7 21.2 1.0
CZ3 B:TRP337 4.7 17.6 1.0
CZ2 B:TRP337 4.7 23.4 1.0
CE3 B:TRP337 4.8 18.1 1.0
CE2 B:TRP337 4.8 23.9 1.0
CD2 B:TRP337 4.8 21.7 1.0
C1 B:14T1000 4.9 39.7 1.0
O B:PRO279 4.9 26.4 1.0
CB B:CYS278 5.0 26.1 1.0

Fluorine binding site 7 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 7 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1000

b:61.3
occ:0.70
 F3 B:14T1000 0.0 61.3 0.7
C14 B:14T1000 1.3 56.5 0.7
C13 B:14T1000 2.4 57.7 0.7
C9 B:14T1000 2.4 51.8 0.7
F4 B:14T1000 2.7 59.0 0.7
CE1 B:HIS433 3.2 36.4 1.0
CZ2 B:TRP286 3.2 65.3 1.0
CG2 B:VAL314 3.5 34.6 1.0
C10 B:14T1000 3.6 50.5 0.7
C12 B:14T1000 3.7 55.6 0.7
CH2 B:TRP286 3.8 67.2 1.0
O B:HOH2401 3.8 40.2 1.0
NE2 B:HIS433 4.0 36.0 1.0
C11 B:14T1000 4.1 52.5 0.7
CG1 B:VAL314 4.2 31.1 1.0
ND1 B:HIS433 4.2 37.3 1.0
CB B:VAL314 4.2 31.6 1.0
CE2 B:TRP286 4.2 63.7 1.0
OH B:TYR282 4.5 34.9 1.0
NE1 B:TRP286 4.7 62.7 1.0
O6 B:14T1000 4.8 46.2 0.7

Fluorine binding site 8 out of 8 in 2x0h

Go back to Fluorine Binding Sites List in 2x0h
Fluorine binding site 8 out of 8 in the BTGH84 Michaelis Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of BTGH84 Michaelis Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1000

b:59.0
occ:0.70
 F4 B:14T1000 0.0 59.0 0.7
C13 B:14T1000 1.3 57.7 0.7
C14 B:14T1000 2.4 56.5 0.7
C12 B:14T1000 2.4 55.6 0.7
F3 B:14T1000 2.7 61.3 0.7
C9 B:14T1000 3.6 51.8 0.7
C11 B:14T1000 3.7 52.5 0.7
CZ2 B:TRP286 4.1 65.3 1.0
CH2 B:TRP286 4.1 67.2 1.0
C10 B:14T1000 4.1 50.5 0.7
O B:HOH2401 4.8 40.2 1.0

Reference:

Y.He, M.S.Macauley, K.A.Stubbs, D.J.Vocadlo, G.J.Davies. Visualizing the Reaction Coordinate of An O-Glcnac Hydrolase J.Am.Chem.Soc. V. 132 1807 2010.
ISSN: ISSN 0002-7863
PubMed: 20067256
DOI: 10.1021/JA9086769
Page generated: Wed Jul 31 16:32:02 2024

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