Atomistry » Iron » PDB 4gl7-4h9l » 4h4c
Atomistry »
  Iron »
    PDB 4gl7-4h9l »
      4h4c »

Iron in PDB 4h4c: Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate

Enzymatic activity of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate

All present enzymatic activity of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate:
1.17.1.2;

Protein crystallography data

The structure of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate, PDB code: 4h4c was solved by I.Span, W.Eisenreich, J.Jauch, A.Bacher, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.360, 80.370, 111.070, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 23.2

Other elements in 4h4c:

The structure of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate (pdb code 4h4c). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate, PDB code: 4h4c:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 1 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:23.1
occ:1.00
FE1 A:SF4401 0.0 23.1 1.0
S2 A:SF4401 2.2 24.4 1.0
S4 A:SF4401 2.2 19.8 1.0
SG A:CYS12 2.3 19.3 1.0
S3 A:SF4401 2.3 21.5 1.0
FE4 A:SF4401 2.6 22.6 1.0
FE3 A:SF4401 2.7 39.6 1.0
FE2 A:SF4401 2.7 22.6 1.0
CB A:CYS12 3.5 18.0 1.0
C4 A:10D402 3.9 26.3 1.0
S1 A:SF4401 3.9 23.5 1.0
C3 A:10D402 4.1 24.5 1.0
N A:GLY14 4.2 16.3 1.0
C6 A:10D402 4.3 22.4 1.0
CA A:GLY14 4.3 14.3 1.0
C5 A:10D402 4.4 28.2 1.0
N A:VAL15 4.4 15.6 1.0
CG2 A:VAL15 4.4 16.4 1.0
CB A:ALA268 4.5 13.4 1.0
SG A:CYS96 4.6 19.6 1.0
SG A:CYS197 4.7 16.7 1.0
CB A:ALA199 4.7 13.8 1.0
C1 A:10D402 4.7 35.2 1.0
CA A:CYS12 4.8 15.7 1.0
C A:GLY14 4.8 13.4 1.0
F2 A:10D402 4.9 31.4 1.0
C A:CYS12 4.9 16.3 1.0
N A:ALA13 5.0 15.7 1.0

Iron binding site 2 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 2 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:22.6
occ:1.00
FE2 A:SF4401 0.0 22.6 1.0
SG A:CYS96 2.2 19.6 1.0
S1 A:SF4401 2.3 23.5 1.0
S3 A:SF4401 2.3 21.5 1.0
S4 A:SF4401 2.4 19.8 1.0
FE4 A:SF4401 2.6 22.6 1.0
FE1 A:SF4401 2.7 23.1 1.0
FE3 A:SF4401 2.7 39.6 1.0
CB A:CYS96 3.1 18.4 1.0
S2 A:SF4401 3.9 24.4 1.0
CA A:GLY14 4.0 14.3 1.0
CB A:LEU98 4.2 21.0 1.0
N A:GLY14 4.3 16.3 1.0
CD1 A:LEU98 4.4 22.9 1.0
CA A:CYS96 4.5 18.3 1.0
SG A:CYS12 4.6 19.3 1.0
CG A:LEU98 4.6 21.5 1.0
F2 A:10D402 4.7 31.4 1.0
C1 A:10D402 4.8 35.2 1.0
SG A:CYS197 4.8 16.7 1.0
N A:LEU98 4.9 19.5 1.0
C A:CYS96 5.0 17.9 1.0

Iron binding site 3 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 3 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:39.6
occ:1.00
FE3 A:SF4401 0.0 39.6 1.0
S1 A:SF4401 2.3 23.5 1.0
S4 A:SF4401 2.3 19.8 1.0
S2 A:SF4401 2.4 24.4 1.0
C1 A:10D402 2.5 35.2 1.0
C3 A:10D402 2.6 24.5 1.0
FE4 A:SF4401 2.6 22.6 1.0
FE1 A:SF4401 2.7 23.1 1.0
FE2 A:SF4401 2.7 22.6 1.0
C4 A:10D402 2.8 26.3 1.0
F2 A:10D402 3.1 31.4 1.0
C5 A:10D402 3.5 28.2 1.0
OG1 A:THR167 3.8 13.7 1.0
S3 A:SF4401 3.9 21.5 1.0
C6 A:10D402 4.2 22.4 1.0
CB A:CYS96 4.4 18.4 1.0
SG A:CYS197 4.5 16.7 1.0
SG A:CYS96 4.5 19.6 1.0
CG2 A:THR168 4.6 12.8 1.0
CB A:THR167 4.6 14.2 1.0
CG2 A:VAL99 4.8 16.1 1.0
SG A:CYS12 4.8 19.3 1.0
O A:HOH507 5.0 33.0 1.0

Iron binding site 4 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 4 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:22.6
occ:1.00
FE4 A:SF4401 0.0 22.6 1.0
S3 A:SF4401 2.3 21.5 1.0
SG A:CYS197 2.3 16.7 1.0
S1 A:SF4401 2.3 23.5 1.0
S2 A:SF4401 2.3 24.4 1.0
FE3 A:SF4401 2.6 39.6 1.0
FE2 A:SF4401 2.6 22.6 1.0
FE1 A:SF4401 2.6 23.1 1.0
CB A:CYS197 3.1 18.2 1.0
S4 A:SF4401 3.9 19.8 1.0
CB A:ALA199 4.3 13.8 1.0
C4 A:10D402 4.5 26.3 1.0
CD1 A:LEU98 4.5 22.9 1.0
CA A:CYS197 4.5 16.4 1.0
OG1 A:THR200 4.6 18.5 1.0
SG A:CYS12 4.6 19.3 1.0
SG A:CYS96 4.7 19.6 1.0
OG1 A:THR167 4.8 13.7 1.0
O A:HOH504 4.8 18.5 1.0
CB A:THR167 4.9 14.2 1.0
CB A:LEU98 4.9 21.0 1.0
N A:ALA199 4.9 17.1 1.0
C3 A:10D402 5.0 24.5 1.0

Iron binding site 5 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 5 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:23.1
occ:1.00
FE1 B:SF4401 0.0 23.1 1.0
S2 B:SF4401 2.2 26.8 1.0
SG B:CYS12 2.2 20.8 1.0
S4 B:SF4401 2.2 22.0 1.0
S3 B:SF4401 2.4 23.0 1.0
FE3 B:SF4401 2.7 40.8 1.0
FE4 B:SF4401 2.7 24.1 1.0
FE2 B:SF4401 2.7 24.0 1.0
CB B:CYS12 3.3 17.7 1.0
C4 B:10D402 3.8 21.9 1.0
S1 B:SF4401 3.9 22.7 1.0
C3 B:10D402 4.1 21.7 1.0
N B:GLY14 4.2 15.3 1.0
C5 B:10D402 4.3 26.5 1.0
C6 B:10D402 4.3 20.8 1.0
CG2 B:VAL15 4.4 15.7 1.0
CA B:GLY14 4.4 13.8 1.0
N B:VAL15 4.4 15.2 1.0
CB B:ALA268 4.5 14.3 1.0
SG B:CYS96 4.6 22.0 1.0
CB B:ALA199 4.6 15.6 1.0
SG B:CYS197 4.7 21.4 1.0
C1 B:10D402 4.7 27.9 1.0
CA B:CYS12 4.7 17.4 1.0
C B:GLY14 4.8 14.8 1.0
O B:HOH505 4.9 22.8 1.0
C B:CYS12 4.9 17.1 1.0

Iron binding site 6 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 6 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:24.0
occ:1.00
FE2 B:SF4401 0.0 24.0 1.0
SG B:CYS96 2.1 22.0 1.0
S3 B:SF4401 2.3 23.0 1.0
S1 B:SF4401 2.3 22.7 1.0
S4 B:SF4401 2.4 22.0 1.0
FE4 B:SF4401 2.7 24.1 1.0
FE1 B:SF4401 2.7 23.1 1.0
FE3 B:SF4401 2.8 40.8 1.0
CB B:CYS96 3.0 20.6 1.0
S2 B:SF4401 3.9 26.8 1.0
CA B:GLY14 4.0 13.8 1.0
CD1 B:LEU98 4.3 20.2 1.0
N B:GLY14 4.3 15.3 1.0
CB B:LEU98 4.3 19.3 1.0
CA B:CYS96 4.4 20.5 1.0
SG B:CYS12 4.5 20.8 1.0
CG B:LEU98 4.7 20.9 1.0
N B:LEU98 4.8 17.5 1.0
C1 B:10D402 4.8 27.9 1.0
SG B:CYS197 4.9 21.4 1.0
C B:CYS96 4.9 20.1 1.0
C B:GLY14 4.9 14.8 1.0
F2 B:10D402 5.0 32.0 1.0

Iron binding site 7 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 7 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:40.8
occ:1.00
FE3 B:SF4401 0.0 40.8 1.0
S1 B:SF4401 2.3 22.7 1.0
S4 B:SF4401 2.3 22.0 1.0
S2 B:SF4401 2.4 26.8 1.0
C1 B:10D402 2.5 27.9 1.0
C3 B:10D402 2.6 21.7 1.0
FE1 B:SF4401 2.7 23.1 1.0
FE4 B:SF4401 2.7 24.1 1.0
FE2 B:SF4401 2.8 24.0 1.0
C4 B:10D402 2.8 21.9 1.0
F2 B:10D402 3.2 32.0 1.0
C5 B:10D402 3.4 26.5 1.0
OG1 B:THR167 3.9 15.0 1.0
S3 B:SF4401 3.9 23.0 1.0
C6 B:10D402 4.2 20.8 1.0
CG2 B:THR168 4.4 14.0 1.0
CB B:CYS96 4.5 20.6 1.0
SG B:CYS197 4.5 21.4 1.0
SG B:CYS96 4.6 22.0 1.0
CB B:THR167 4.7 15.5 1.0
SG B:CYS12 4.8 20.8 1.0
CG2 B:VAL99 4.9 18.5 1.0

Iron binding site 8 out of 8 in 4h4c

Go back to Iron Binding Sites List in 4h4c
Iron binding site 8 out of 8 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:24.1
occ:1.00
FE4 B:SF4401 0.0 24.1 1.0
S3 B:SF4401 2.2 23.0 1.0
SG B:CYS197 2.3 21.4 1.0
S2 B:SF4401 2.3 26.8 1.0
S1 B:SF4401 2.3 22.7 1.0
FE3 B:SF4401 2.7 40.8 1.0
FE1 B:SF4401 2.7 23.1 1.0
FE2 B:SF4401 2.7 24.0 1.0
CB B:CYS197 3.1 21.2 1.0
S4 B:SF4401 3.9 22.0 1.0
CB B:ALA199 4.2 15.6 1.0
CD1 B:LEU98 4.4 20.2 1.0
CA B:CYS197 4.5 18.5 1.0
C4 B:10D402 4.5 21.9 1.0
OG1 B:THR200 4.5 15.3 1.0
SG B:CYS12 4.6 20.8 1.0
SG B:CYS96 4.7 22.0 1.0
O B:HOH505 4.7 22.8 1.0
OG1 B:THR167 4.8 15.0 1.0
N B:ALA199 4.8 15.6 1.0
CB B:THR167 4.8 15.5 1.0
CB B:LEU98 4.9 19.3 1.0
CB B:CYS12 5.0 17.7 1.0
C B:CYS197 5.0 20.1 1.0

Reference:

I.Span, K.Wang, W.Wang, J.Jauch, W.Eisenreich, A.Bacher, E.Oldfield, M.Groll. Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein Isph. Angew.Chem.Int.Ed.Engl. V. 52 2118 2013.
ISSN: ISSN 1433-7851
PubMed: 23307751
DOI: 10.1002/ANIE.201208469
Page generated: Tue Aug 5 10:50:56 2025

Last articles

Mg in 383D
Mg in 382D
Mg in 370D
Mg in 360D
Mg in 336D
Mg in 355D
Mg in 308D
Mg in 335D
Mg in 310D
Mg in 314D
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy