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Fluorine in PDB 6zam: Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.

Enzymatic activity of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.

All present enzymatic activity of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.:
1.21.3.1;

Protein crystallography data

The structure of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions., PDB code: 6zam was solved by P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.18 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.41, 70.81, 100.57, 90, 90, 90
R / Rfree (%) 15.7 / 18

Other elements in 6zam:

The structure of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. (pdb code 6zam). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions., PDB code: 6zam:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 1 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:30.7
occ:0.50
 F04 A:W6X403 0.0 30.7 0.5
F07 A:W6Z404 0.9 34.4 0.5
C05 A:W6Z404 1.2 35.8 0.5
C03 A:W6X403 1.4 34.1 0.5
F08 A:W6Z404 1.5 30.3 0.5
F06 A:W6X403 2.2 33.7 0.5
F05 A:W6X403 2.2 37.8 0.5
F06 A:W6Z404 2.3 31.8 0.5
C02 A:W6X403 2.4 34.6 0.5
H031 A:W6Z404 2.4 43.5 0.5
C02 A:W6Z404 2.5 31.9 0.5
O07 A:W6X403 2.6 36.2 0.5
O03 A:W6Z404 2.8 36.2 0.5
H041 A:W6Z404 3.0 34.1 0.5
O04 A:W6Z404 3.2 28.4 0.5
C01 A:W6Z404 3.6 25.9 0.5
H013 A:W6Z404 3.6 31.1 0.5
C01 A:W6X403 3.7 25.9 0.5
H012 A:W6Z404 3.8 31.1 0.5
HE21 A:GLN52 3.9 34.8 1.0
H013 A:W6X403 3.9 31.1 0.5
H012 A:W6X403 4.1 31.1 0.5
NE2 A:GLN52 4.2 29.0 1.0
H011 A:W6Z404 4.4 31.1 0.5
H011 A:W6X403 4.4 31.1 0.5
HB3 A:GLN52 4.4 20.0 1.0
HE22 A:GLN52 4.4 34.8 1.0
HG2 A:GLN52 4.6 33.0 1.0
O A:HOH684 4.6 34.3 1.0
HE21 A:GLN56 4.6 32.0 1.0
HG2 A:GLN56 4.8 26.7 1.0
HG3 A:GLN56 4.8 26.7 1.0
CD A:GLN52 4.8 34.7 1.0
O A:HOH549 5.0 34.4 1.0

Fluorine binding site 2 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 2 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:37.8
occ:0.50
 F05 A:W6X403 0.0 37.8 0.5
F08 A:W6Z404 0.8 30.3 0.5
C03 A:W6X403 1.4 34.1 0.5
C05 A:W6Z404 2.1 35.8 0.5
F06 A:W6X403 2.2 33.7 0.5
F04 A:W6X403 2.2 30.7 0.5
C02 A:W6X403 2.4 34.6 0.5
H013 A:W6Z404 2.6 31.1 0.5
O A:HOH684 2.7 34.3 1.0
H031 A:W6Z404 2.7 43.5 0.5
F06 A:W6Z404 2.8 31.8 0.5
C02 A:W6Z404 3.0 31.9 0.5
HG2 A:GLN56 3.0 26.7 1.0
F07 A:W6Z404 3.1 34.4 0.5
O07 A:W6X403 3.1 36.2 0.5
HE21 A:GLN56 3.1 32.0 1.0
H012 A:W6X403 3.1 31.1 0.5
C01 A:W6Z404 3.1 25.9 0.5
O03 A:W6Z404 3.2 36.2 0.5
C01 A:W6X403 3.3 25.9 0.5
H012 A:W6Z404 3.4 31.1 0.5
HG3 A:GLN56 3.6 26.7 1.0
CG A:GLN56 3.7 22.2 1.0
NE2 A:GLN56 3.8 26.7 1.0
H013 A:W6X403 3.8 31.1 0.5
H011 A:W6Z404 4.0 31.1 0.5
H011 A:W6X403 4.0 31.1 0.5
O04 A:W6Z404 4.3 28.4 0.5
CD A:GLN56 4.3 24.1 1.0
H041 A:W6Z404 4.4 34.1 0.5
HE22 A:GLN56 4.5 32.0 1.0
HA A:GLN56 4.6 18.8 1.0
SG A:CYS55 4.8 23.2 0.2
O A:HOH549 4.8 34.4 1.0
CB A:GLN56 5.0 19.4 1.0

Fluorine binding site 3 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 3 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:33.7
occ:0.50
 F06 A:W6X403 0.0 33.7 0.5
F06 A:W6Z404 0.7 31.8 0.5
C03 A:W6X403 1.4 34.1 0.5
C05 A:W6Z404 1.4 35.8 0.5
F08 A:W6Z404 1.8 30.3 0.5
F05 A:W6X403 2.2 37.8 0.5
F04 A:W6X403 2.2 30.7 0.5
H012 A:W6Z404 2.3 31.1 0.5
C02 A:W6X403 2.4 34.6 0.5
C02 A:W6Z404 2.4 31.9 0.5
F07 A:W6Z404 2.5 34.4 0.5
C01 A:W6Z404 2.6 25.9 0.5
HG3 A:GLN56 2.7 26.7 1.0
H013 A:W6Z404 2.7 31.1 0.5
H013 A:W6X403 2.8 31.1 0.5
HB3 A:GLN52 2.9 20.0 1.0
C01 A:W6X403 2.9 25.9 0.5
H012 A:W6X403 2.9 31.1 0.5
H041 A:W6Z404 3.0 34.1 0.5
O A:HOH549 3.1 34.4 1.0
HG2 A:GLN56 3.1 26.7 1.0
O04 A:W6Z404 3.2 28.4 0.5
CG A:GLN56 3.3 22.2 1.0
HE21 A:GLN56 3.4 32.0 1.0
O A:GLN52 3.4 15.2 1.0
O07 A:W6X403 3.4 36.2 0.5
H031 A:W6Z404 3.5 43.5 0.5
O03 A:W6Z404 3.5 36.2 0.5
H011 A:W6Z404 3.6 31.1 0.5
HA A:GLN52 3.7 21.3 1.0
CB A:GLN52 3.7 16.6 1.0
NE2 A:GLN56 3.7 26.7 1.0
CD A:GLN56 3.7 24.1 1.0
H011 A:W6X403 3.8 31.1 0.5
C A:GLN52 3.9 15.8 1.0
CA A:GLN52 4.0 17.7 1.0
HG2 A:GLN52 4.0 33.0 1.0
O A:HOH684 4.2 34.3 1.0
CG A:GLN52 4.3 27.5 1.0
HE22 A:GLN56 4.3 32.0 1.0
HB3 A:CYS55 4.4 21.4 0.2
HE21 A:GLN52 4.4 34.8 1.0
HB3 A:CYS55 4.4 21.3 0.8
H A:GLN56 4.4 19.2 0.8
H A:GLN56 4.4 19.2 0.2
CD A:GLN52 4.4 34.7 1.0
HB2 A:GLN52 4.4 20.0 1.0
SG A:CYS55 4.5 23.2 0.2
NE2 A:GLN52 4.5 29.0 1.0
OE1 A:GLN56 4.6 17.3 1.0
CB A:GLN56 4.7 19.4 1.0
SG A:CYS55 4.7 22.1 0.8
N A:GLN56 4.8 16.0 1.0
HA A:GLN56 4.9 18.8 1.0
HE22 A:GLN52 4.9 34.8 1.0
O A:HOH505 4.9 32.3 1.0
CB A:CYS55 5.0 17.8 0.2

Fluorine binding site 4 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 4 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:31.8
occ:0.50
 F06 A:W6Z404 0.0 31.8 0.5
F06 A:W6X403 0.7 33.7 0.5
C05 A:W6Z404 1.4 35.8 0.5
C03 A:W6X403 1.7 34.1 0.5
F07 A:W6Z404 2.2 34.4 0.5
F08 A:W6Z404 2.2 30.3 0.5
F04 A:W6X403 2.3 30.7 0.5
C02 A:W6Z404 2.4 31.9 0.5
HB3 A:GLN52 2.4 20.0 1.0
H012 A:W6Z404 2.4 31.1 0.5
H041 A:W6Z404 2.5 34.1 0.5
C02 A:W6X403 2.5 34.6 0.5
H013 A:W6X403 2.7 31.1 0.5
F05 A:W6X403 2.8 37.8 0.5
C01 A:W6Z404 2.8 25.9 0.5
O04 A:W6Z404 2.8 28.4 0.5
C01 A:W6X403 3.0 25.9 0.5
O A:HOH549 3.0 34.4 1.0
H013 A:W6Z404 3.1 31.1 0.5
HG3 A:GLN56 3.1 26.7 1.0
CB A:GLN52 3.2 16.6 1.0
HA A:GLN52 3.2 21.3 1.0
H012 A:W6X403 3.2 31.1 0.5
O A:GLN52 3.4 15.2 1.0
HG2 A:GLN52 3.4 33.0 1.0
O07 A:W6X403 3.5 36.2 0.5
CA A:GLN52 3.5 17.7 1.0
O03 A:W6Z404 3.6 36.2 0.5
H031 A:W6Z404 3.6 43.5 0.5
CG A:GLN52 3.7 27.5 1.0
H011 A:W6Z404 3.7 31.1 0.5
HG2 A:GLN56 3.7 26.7 1.0
C A:GLN52 3.7 15.8 1.0
CG A:GLN56 3.8 22.2 1.0
HE21 A:GLN52 3.8 34.8 1.0
CD A:GLN52 3.9 34.7 1.0
H011 A:W6X403 3.9 31.1 0.5
NE2 A:GLN52 4.0 29.0 1.0
HE21 A:GLN56 4.0 32.0 1.0
HB2 A:GLN52 4.0 20.0 1.0
CD A:GLN56 4.2 24.1 1.0
NE2 A:GLN56 4.2 26.7 1.0
HB3 A:CYS55 4.2 21.4 0.2
HB3 A:CYS55 4.3 21.3 0.8
O A:HOH505 4.4 32.3 1.0
HE22 A:GLN52 4.4 34.8 1.0
SG A:CYS55 4.5 23.2 0.2
OE1 A:GLN52 4.6 20.7 1.0
HG3 A:GLN52 4.6 33.0 1.0
H A:GLN56 4.6 19.2 0.8
H A:GLN56 4.6 19.2 0.2
HE22 A:GLN56 4.7 32.0 1.0
SG A:CYS55 4.8 22.1 0.8
O A:HOH684 4.8 34.3 1.0
N A:ARG53 4.8 15.3 1.0
CB A:CYS55 4.9 17.8 0.2
OE1 A:GLN56 4.9 17.3 1.0
N A:GLN52 5.0 15.8 1.0

Fluorine binding site 5 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 5 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:34.4
occ:0.50
 F07 A:W6Z404 0.0 34.4 0.5
F04 A:W6X403 0.9 30.7 0.5
C05 A:W6Z404 1.4 35.8 0.5
C03 A:W6X403 1.9 34.1 0.5
F06 A:W6Z404 2.2 31.8 0.5
F08 A:W6Z404 2.2 30.3 0.5
H041 A:W6Z404 2.4 34.1 0.5
C02 A:W6Z404 2.4 31.9 0.5
F06 A:W6X403 2.5 33.7 0.5
C02 A:W6X403 2.5 34.6 0.5
H031 A:W6Z404 2.6 43.5 0.5
O07 A:W6X403 2.7 36.2 0.5
O04 A:W6Z404 2.7 28.4 0.5
O03 A:W6Z404 2.8 36.2 0.5
F05 A:W6X403 3.1 37.8 0.5
HE21 A:GLN52 3.1 34.8 1.0
NE2 A:GLN52 3.6 29.0 1.0
C01 A:W6Z404 3.7 25.9 0.5
C01 A:W6X403 3.8 25.9 0.5
H013 A:W6X403 3.8 31.1 0.5
HG2 A:GLN52 3.8 33.0 1.0
HE22 A:GLN52 3.9 34.8 1.0
H012 A:W6Z404 3.9 31.1 0.5
H013 A:W6Z404 4.0 31.1 0.5
HB3 A:GLN52 4.1 20.0 1.0
CD A:GLN52 4.2 34.7 1.0
H012 A:W6X403 4.3 31.1 0.5
CG A:GLN52 4.4 27.5 1.0
H011 A:W6Z404 4.4 31.1 0.5
H011 A:W6X403 4.4 31.1 0.5
HA A:GLN52 4.6 21.3 1.0
O A:HOH505 4.7 32.3 1.0
CB A:GLN52 4.7 16.6 1.0

Fluorine binding site 6 out of 6 in 6zam

Go back to Fluorine Binding Sites List in 6zam
Fluorine binding site 6 out of 6 in the Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:30.3
occ:0.50
 F08 A:W6Z404 0.0 30.3 0.5
C03 A:W6X403 0.6 34.1 0.5
F05 A:W6X403 0.8 37.8 0.5
C05 A:W6Z404 1.4 35.8 0.5
F04 A:W6X403 1.5 30.7 0.5
F06 A:W6X403 1.8 33.7 0.5
C02 A:W6X403 1.9 34.6 0.5
F06 A:W6Z404 2.2 31.8 0.5
F07 A:W6Z404 2.2 34.4 0.5
H031 A:W6Z404 2.3 43.5 0.5
C02 A:W6Z404 2.4 31.9 0.5
O07 A:W6X403 2.6 36.2 0.5
H013 A:W6Z404 2.6 31.1 0.5
O03 A:W6Z404 2.7 36.2 0.5
C01 A:W6Z404 2.9 25.9 0.5
C01 A:W6X403 3.0 25.9 0.5
H012 A:W6X403 3.1 31.1 0.5
H012 A:W6Z404 3.2 31.1 0.5
O A:HOH684 3.4 34.3 1.0
H013 A:W6X403 3.4 31.1 0.5
HG2 A:GLN56 3.5 26.7 1.0
O04 A:W6Z404 3.6 28.4 0.5
HE21 A:GLN56 3.6 32.0 1.0
H041 A:W6Z404 3.6 34.1 0.5
H011 A:W6Z404 3.7 31.1 0.5
H011 A:W6X403 3.8 31.1 0.5
HG3 A:GLN56 3.8 26.7 1.0
CG A:GLN56 4.1 22.2 1.0
NE2 A:GLN56 4.2 26.7 1.0
SG A:CYS55 4.6 23.2 0.2
HB3 A:GLN52 4.6 20.0 1.0
CD A:GLN56 4.6 24.1 1.0
O A:HOH549 4.7 34.4 1.0
SG A:CYS55 4.8 22.1 0.8
HE22 A:GLN56 4.8 32.0 1.0
O A:GLN52 4.9 15.2 1.0

Reference:

P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield. Fluorine Labeled Ipns S55C in Complex with Fe and Acv Under Anaerobic Conditions. To Be Published.
Page generated: Fri Aug 2 05:02:18 2024

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