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Fluorine in PDB 4u2z: X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex

Enzymatic activity of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex

All present enzymatic activity of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex:
2.4.99.16;

Protein crystallography data

The structure of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex, PDB code: 4u2z was solved by D.R.Ronning, J.J.Lindenberger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.58 / 2.26
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 113.297, 113.297, 314.330, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 19.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex (pdb code 4u2z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex, PDB code: 4u2z:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 1 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:49.6
occ:0.83
 F1 A:FMO701 0.0 49.6 0.8
C1' A:FMO701 1.3 46.2 0.8
O5' A:FMO701 2.3 46.4 0.8
C2' A:FMO701 2.4 44.8 0.8
F3 A:FMO701 2.7 49.3 0.8
C3' A:FMO701 3.0 42.5 0.8
C5' A:FMO701 3.0 41.7 0.8
OE2 A:GLU423 3.2 42.8 1.0
ND2 A:ASN395 3.3 43.4 1.0
OD1 A:ASN395 3.4 43.0 1.0
F2 A:FMO701 3.5 41.1 0.8
C4' A:FMO701 3.6 38.9 0.8
CG A:ASN395 3.8 40.0 1.0
OE1 A:GLU423 3.9 37.0 1.0
CD A:GLU423 4.0 38.7 1.0
OH A:TYR357 4.1 49.8 1.0
O A:HOH1044 4.2 41.7 1.0
O3' A:FMO701 4.3 36.2 0.8
OD1 A:ASP394 4.4 38.2 1.0
C6' A:FMO701 4.4 36.6 0.8
OD2 A:ASP480 4.5 46.5 1.0
O1 A:FMO701 4.5 36.6 0.8
O A:HOH966 4.7 35.9 1.0
OD2 A:ASP394 4.8 39.4 1.0
CG A:ASP480 4.8 43.1 1.0
CG A:ASP394 5.0 37.5 1.0
CZ A:TYR357 5.0 49.2 1.0

Fluorine binding site 2 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 2 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:41.1
occ:0.83
 F2 A:FMO701 0.0 41.1 0.8
C2' A:FMO701 1.4 44.8 0.8
F3 A:FMO701 2.2 49.3 0.8
C3' A:FMO701 2.3 42.5 0.8
C1' A:FMO701 2.3 46.2 0.8
OD1 A:ASP394 2.5 38.2 1.0
O3' A:FMO701 2.7 36.2 0.8
O5' A:FMO701 2.9 46.4 0.8
C4' A:FMO701 2.9 38.9 0.8
NE1 A:TRP281 3.4 29.9 1.0
C5' A:FMO701 3.4 41.7 0.8
F1 A:FMO701 3.5 49.6 0.8
O A:HOH1053 3.5 39.8 1.0
CE2 A:TRP281 3.5 33.4 1.0
NH1 A:ARG392 3.7 32.7 1.0
CG A:ASP394 3.7 37.5 1.0
NH2 A:ARG392 3.7 36.0 1.0
CZ2 A:TRP281 3.9 29.5 1.0
CD1 A:TRP281 3.9 29.7 1.0
CD2 A:TRP281 4.1 27.9 1.0
CZ A:ARG392 4.2 33.0 1.0
OD2 A:ASP394 4.2 39.4 1.0
OE1 A:GLU423 4.2 37.0 1.0
O6' A:FMO701 4.2 32.1 0.8
OD2 A:ASP480 4.3 46.5 1.0
O1 A:FMO701 4.3 36.6 0.8
CG A:TRP281 4.3 32.1 1.0
C6' A:FMO701 4.5 36.6 0.8
OE2 A:GLU423 4.5 42.8 1.0
CD A:GLU423 4.6 38.7 1.0
CH2 A:TRP281 4.6 29.1 1.0
O A:HOH908 4.7 30.2 1.0
CB A:ASP394 4.9 29.5 1.0
C1 A:FMO701 4.9 36.6 0.8
CE3 A:TRP281 4.9 27.1 1.0
OD1 A:ASP480 4.9 37.8 1.0
CG A:ASP480 5.0 43.1 1.0
OD2 A:ASP320 5.0 33.8 1.0

Fluorine binding site 3 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 3 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:49.3
occ:0.83
 F3 A:FMO701 0.0 49.3 0.8
C2' A:FMO701 1.4 44.8 0.8
F2 A:FMO701 2.2 41.1 0.8
C1' A:FMO701 2.3 46.2 0.8
C3' A:FMO701 2.4 42.5 0.8
OD2 A:ASP480 2.5 46.5 1.0
F1 A:FMO701 2.7 49.6 0.8
O3' A:FMO701 2.9 36.2 0.8
O A:HOH1074 3.2 36.7 1.0
O A:HOH1053 3.2 39.8 1.0
CG A:ASP480 3.3 43.1 1.0
OE2 A:GLU423 3.4 42.8 1.0
NH2 A:ARG392 3.6 36.0 1.0
O5' A:FMO701 3.6 46.4 0.8
OD1 A:ASP480 3.7 37.8 1.0
C4' A:FMO701 3.7 38.9 0.8
CD A:GLU423 3.9 38.7 1.0
OE1 A:GLU423 4.1 37.0 1.0
C5' A:FMO701 4.1 41.7 0.8
OD1 A:ASP394 4.2 38.2 1.0
CB A:ASP480 4.5 35.8 1.0
O A:HOH1044 4.5 41.7 1.0
CZ A:ARG392 4.6 33.0 1.0
O A:HOH908 4.7 30.2 1.0
NH1 A:ARG392 4.7 32.7 1.0
O1 A:FMO701 4.8 36.6 0.8

Fluorine binding site 4 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 4 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:47.5
occ:0.90
 F1 B:FMO701 0.0 47.5 0.9
C1' B:FMO701 1.3 41.2 0.9
O5' B:FMO701 2.3 44.3 0.9
C2' B:FMO701 2.4 41.1 0.9
F3 B:FMO701 2.6 43.6 0.9
C3' B:FMO701 3.0 39.8 0.9
C5' B:FMO701 3.0 39.5 0.9
OE2 B:GLU423 3.3 42.3 1.0
OD1 B:ASN395 3.4 45.1 1.0
ND2 B:ASN395 3.4 44.8 1.0
F2 B:FMO701 3.5 37.5 0.9
C4' B:FMO701 3.6 37.2 0.9
CG B:ASN395 3.8 41.5 1.0
OH B:TYR357 4.0 50.9 1.0
OE1 B:GLU423 4.1 34.6 1.0
CD B:GLU423 4.1 35.4 1.0
O3' B:FMO701 4.3 30.2 0.9
C6' B:FMO701 4.4 33.8 0.9
O B:HOH1213 4.5 43.8 1.0
O1 B:FMO701 4.5 34.0 0.9
OD2 B:ASP480 4.6 35.1 1.0
OD1 B:ASP394 4.6 39.6 1.0
O B:HOH1092 4.6 38.6 1.0
CG B:ASP480 4.8 35.7 1.0
ND2 B:ASN352 4.9 58.4 1.0
O6' B:FMO701 4.9 31.1 0.9
OD2 B:ASP394 4.9 42.5 1.0
OD1 B:ASP480 5.0 37.5 1.0
CZ B:TYR357 5.0 46.7 1.0

Fluorine binding site 5 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 5 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:37.5
occ:0.90
 F2 B:FMO701 0.0 37.5 0.9
C2' B:FMO701 1.4 41.1 0.9
F3 B:FMO701 2.2 43.6 0.9
C3' B:FMO701 2.3 39.8 0.9
C1' B:FMO701 2.4 41.2 0.9
OD1 B:ASP394 2.5 39.6 1.0
O3' B:FMO701 2.6 30.2 0.9
C4' B:FMO701 2.9 37.2 0.9
O5' B:FMO701 2.9 44.3 0.9
NE1 B:TRP281 3.4 28.4 1.0
C5' B:FMO701 3.5 39.5 0.9
F1 B:FMO701 3.5 47.5 0.9
O B:HOH985 3.6 34.5 1.0
CE2 B:TRP281 3.6 29.9 1.0
CG B:ASP394 3.6 35.6 1.0
NH1 B:ARG392 3.7 29.3 1.0
NH2 B:ARG392 3.8 30.3 1.0
CD1 B:TRP281 3.9 28.5 1.0
CZ2 B:TRP281 4.0 27.7 1.0
O6' B:FMO701 4.0 31.1 0.9
OD2 B:ASP394 4.1 42.5 1.0
CD2 B:TRP281 4.2 24.4 1.0
OE1 B:GLU423 4.2 34.6 1.0
OD2 B:ASP480 4.2 35.1 1.0
CZ B:ARG392 4.2 32.1 1.0
O1 B:FMO701 4.3 34.0 0.9
CG B:TRP281 4.3 28.3 1.0
C6' B:FMO701 4.4 33.8 0.9
OE2 B:GLU423 4.5 42.3 1.0
CD B:GLU423 4.6 35.4 1.0
O B:HOH869 4.6 28.5 1.0
CH2 B:TRP281 4.8 27.0 1.0
C1 B:FMO701 4.8 33.4 0.9
CB B:ASP394 4.9 29.4 1.0
OD1 B:ASP480 4.9 37.5 1.0
CG B:ASP480 4.9 35.7 1.0
CE3 B:TRP281 5.0 26.1 1.0

Fluorine binding site 6 out of 6 in 4u2z

Go back to Fluorine Binding Sites List in 4u2z
Fluorine binding site 6 out of 6 in the X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Crystal Structure of An Sco Glgei-V279S/1,2,2-Trifluromaltose Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:43.6
occ:0.90
 F3 B:FMO701 0.0 43.6 0.9
C2' B:FMO701 1.4 41.1 0.9
F2 B:FMO701 2.2 37.5 0.9
C1' B:FMO701 2.3 41.2 0.9
C3' B:FMO701 2.4 39.8 0.9
OD2 B:ASP480 2.5 35.1 1.0
F1 B:FMO701 2.6 47.5 0.9
O3' B:FMO701 2.8 30.2 0.9
CG B:ASP480 3.3 35.7 1.0
OE2 B:GLU423 3.3 42.3 1.0
O B:HOH985 3.3 34.5 1.0
O B:HOH890 3.5 32.1 1.0
O5' B:FMO701 3.6 44.3 0.9
OD1 B:ASP480 3.6 37.5 1.0
C4' B:FMO701 3.7 37.2 0.9
NH2 B:ARG392 3.8 30.3 1.0
CD B:GLU423 3.9 35.4 1.0
C5' B:FMO701 4.1 39.5 0.9
OE1 B:GLU423 4.2 34.6 1.0
OD1 B:ASP394 4.2 39.6 1.0
O B:HOH1153 4.3 35.0 1.0
CB B:ASP480 4.4 29.4 1.0
O B:HOH869 4.7 28.5 1.0
CZ B:ARG392 4.8 32.1 1.0
O1 B:FMO701 4.8 34.0 0.9
NH1 B:ARG392 4.8 29.3 1.0

Reference:

S.Thanna, J.J.Lindenberger, V.V.Gaitonde, D.R.Ronning, S.J.Sucheck. Synthesis of 2-Deoxy-2,2-Difluoro-Alpha-Maltosyl Fluoride and Its X-Ray Structure in Complex with Streptomyces Coelicolor Glgei-V279S. Org.Biomol.Chem. V. 13 7542 2015.
ISSN: ESSN 1477-0539
PubMed: 26072729
DOI: 10.1039/C5OB00867K
Page generated: Thu Aug 1 05:52:28 2024

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