Iron in PDB 3uwm: EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)

All present enzymatic activity of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302):
1.17.1.2;

The structure of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302), PDB code: 3uwm was solved by I.Span, K.Wang, W.Wang, Y.Zhang, A.Bacher, W.Eisenreich, C.Schulz, E.Oldfield, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.660, 80.700, 111.790, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 26.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Iron atom in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) (pdb code 3uwm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 14 binding sites of Iron where determined in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302), PDB code: 3uwm:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:44.1 occ:0.70 FE1 A:SF4401 0.0 44.1 0.7 O33 A:0JX403 2.1 28.7 0.7 S3 A:SF4401 2.3 17.2 0.7 S3 A:SF4401 2.3 16.6 0.3 S2 A:SF4401 2.4 16.6 0.7 S2 A:SF4401 2.4 15.7 0.3 S4 A:SF4401 2.5 19.1 0.7 C30 A:0K2402 2.5 22.4 0.3 S4 A:SF4401 2.5 18.1 0.3 FE2 A:SF4401 2.6 15.8 0.7 FE2 A:SF4401 2.6 15.8 0.3 FE4 A:SF4401 2.7 14.2 0.7 FE4 A:SF4401 2.7 14.2 0.3 C30 A:0JX403 2.7 23.3 0.7 C13 A:0K2402 2.7 28.0 0.3 FE3 A:SF4401 2.8 13.3 0.3 FE3 A:SF4401 2.8 13.4 0.7 C13 A:0JX403 3.0 26.9 0.7 C27 A:0K2402 3.4 23.5 0.3 C27 A:0JX403 3.5 23.9 0.7 OG1 A:THR167 3.8 13.9 1.0 S1 A:SF4401 3.9 12.5 0.7 S1 A:SF4401 3.9 12.7 0.3 O33 A:0K2402 4.0 23.1 0.3 C28 A:0JX403 4.2 20.0 0.7 C28 A:0K2402 4.2 20.9 0.3 CB A:CYS96 4.5 14.4 1.0 CG2 A:THR168 4.5 14.6 1.0 SG A:CYS197 4.6 12.2 1.0 SG A:CYS96 4.7 13.3 1.0 CG2 A:VAL99 4.7 14.8 1.0 CB A:THR167 4.7 11.5 1.0 SG A:CYS12 4.9 13.9 1.0

Iron binding site 2 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:15.8 occ:0.30 FE2 A:SF4401 0.0 15.8 0.3 FE2 A:SF4401 0.0 15.8 0.7 S4 A:SF4401 2.3 19.1 0.7 S3 A:SF4401 2.3 16.6 0.3 S3 A:SF4401 2.3 17.2 0.7 S4 A:SF4401 2.3 18.1 0.3 S1 A:SF4401 2.3 12.5 0.7 SG A:CYS197 2.3 12.2 1.0 S1 A:SF4401 2.4 12.7 0.3 FE1 A:SF4401 2.6 44.1 0.7 FE3 A:SF4401 2.7 13.3 0.3 FE3 A:SF4401 2.7 13.4 0.7 FE4 A:SF4401 2.7 14.2 0.7 FE4 A:SF4401 2.7 14.2 0.3 CB A:CYS197 3.2 11.1 1.0 S2 A:SF4401 3.8 16.6 0.7 S2 A:SF4401 3.9 15.7 0.3 O33 A:0JX403 4.3 28.7 0.7 CB A:ALA199 4.4 13.8 1.0 OG1 A:THR200 4.5 16.0 1.0 OG1 A:THR167 4.5 13.9 1.0 CD1 A:LEU98 4.6 16.0 1.0 CA A:CYS197 4.6 12.2 1.0 SG A:CYS12 4.7 13.9 1.0 CB A:THR167 4.7 11.5 1.0 O A:HOH504 4.8 14.7 1.0 C30 A:0K2402 4.8 22.4 0.3 SG A:CYS96 4.9 13.3 1.0

Iron binding site 3 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:15.8 occ:0.70 FE2 A:SF4401 0.0 15.8 0.7 FE2 A:SF4401 0.0 15.8 0.3 S4 A:SF4401 2.3 19.1 0.7 S3 A:SF4401 2.3 16.6 0.3 S3 A:SF4401 2.3 17.2 0.7 S4 A:SF4401 2.3 18.1 0.3 S1 A:SF4401 2.3 12.5 0.7 S1 A:SF4401 2.4 12.7 0.3 SG A:CYS197 2.4 12.2 1.0 FE1 A:SF4401 2.6 44.1 0.7 FE3 A:SF4401 2.7 13.3 0.3 FE3 A:SF4401 2.7 13.4 0.7 FE4 A:SF4401 2.7 14.2 0.7 FE4 A:SF4401 2.7 14.2 0.3 CB A:CYS197 3.2 11.1 1.0 S2 A:SF4401 3.8 16.6 0.7 S2 A:SF4401 3.9 15.7 0.3 O33 A:0JX403 4.3 28.7 0.7 CB A:ALA199 4.4 13.8 1.0 OG1 A:THR200 4.5 16.0 1.0 OG1 A:THR167 4.5 13.9 1.0 CD1 A:LEU98 4.6 16.0 1.0 CA A:CYS197 4.7 12.2 1.0 SG A:CYS12 4.7 13.9 1.0 CB A:THR167 4.7 11.5 1.0 O A:HOH504 4.8 14.7 1.0 C30 A:0K2402 4.8 22.4 0.3 SG A:CYS96 4.9 13.3 1.0

Iron binding site 4 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:13.3 occ:0.30 FE3 A:SF4401 0.0 13.3 0.3 FE3 A:SF4401 0.0 13.4 0.7 SG A:CYS12 2.2 13.9 1.0 S1 A:SF4401 2.3 12.5 0.7 S1 A:SF4401 2.3 12.7 0.3 S4 A:SF4401 2.3 19.1 0.7 S4 A:SF4401 2.3 18.1 0.3 S2 A:SF4401 2.3 15.7 0.3 S2 A:SF4401 2.3 16.6 0.7 FE2 A:SF4401 2.7 15.8 0.7 FE2 A:SF4401 2.7 15.8 0.3 FE4 A:SF4401 2.7 14.2 0.7 FE4 A:SF4401 2.7 14.2 0.3 FE1 A:SF4401 2.8 44.1 0.7 CB A:CYS12 3.3 11.6 1.0 S3 A:SF4401 4.0 17.2 0.7 S3 A:SF4401 4.0 16.6 0.3 N A:GLY14 4.1 13.6 1.0 CA A:GLY14 4.3 12.8 1.0 C30 A:0K2402 4.4 22.4 0.3 N A:VAL15 4.4 12.8 1.0 C28 A:0JX403 4.5 20.0 0.7 C28 A:0K2402 4.5 20.9 0.3 CB A:ALA268 4.5 14.2 1.0 C27 A:0K2402 4.6 23.5 0.3 CG2 A:VAL15 4.6 13.6 1.0 CB A:ALA199 4.6 13.8 1.0 C30 A:0JX403 4.6 23.3 0.7 C27 A:0JX403 4.7 23.9 0.7 CA A:CYS12 4.7 12.6 1.0 SG A:CYS197 4.7 12.2 1.0 SG A:CYS96 4.8 13.3 1.0 C A:GLY14 4.8 14.1 1.0 O33 A:0JX403 4.9 28.7 0.7 C A:CYS12 4.9 12.0 1.0

Iron binding site 5 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:13.4 occ:0.70 FE3 A:SF4401 0.0 13.4 0.7 FE3 A:SF4401 0.0 13.3 0.3 SG A:CYS12 2.2 13.9 1.0 S1 A:SF4401 2.3 12.5 0.7 S1 A:SF4401 2.3 12.7 0.3 S4 A:SF4401 2.3 19.1 0.7 S4 A:SF4401 2.3 18.1 0.3 S2 A:SF4401 2.3 15.7 0.3 S2 A:SF4401 2.3 16.6 0.7 FE2 A:SF4401 2.7 15.8 0.7 FE2 A:SF4401 2.7 15.8 0.3 FE4 A:SF4401 2.7 14.2 0.7 FE4 A:SF4401 2.7 14.2 0.3 FE1 A:SF4401 2.8 44.1 0.7 CB A:CYS12 3.3 11.6 1.0 S3 A:SF4401 4.0 17.2 0.7 S3 A:SF4401 4.0 16.6 0.3 N A:GLY14 4.1 13.6 1.0 CA A:GLY14 4.3 12.8 1.0 N A:VAL15 4.4 12.8 1.0 C30 A:0K2402 4.4 22.4 0.3 C28 A:0JX403 4.5 20.0 0.7 C28 A:0K2402 4.5 20.9 0.3 CB A:ALA268 4.5 14.2 1.0 C27 A:0K2402 4.6 23.5 0.3 CG2 A:VAL15 4.6 13.6 1.0 CB A:ALA199 4.6 13.8 1.0 C30 A:0JX403 4.6 23.3 0.7 C27 A:0JX403 4.7 23.9 0.7 CA A:CYS12 4.7 12.6 1.0 SG A:CYS197 4.7 12.2 1.0 SG A:CYS96 4.8 13.3 1.0 C A:GLY14 4.8 14.1 1.0 C A:CYS12 4.9 12.0 1.0 O33 A:0JX403 4.9 28.7 0.7

Iron binding site 6 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:14.2 occ:0.30 FE4 A:SF4401 0.0 14.2 0.3 FE4 A:SF4401 0.0 14.2 0.7 S3 A:SF4401 2.3 16.6 0.3 S3 A:SF4401 2.3 17.2 0.7 S2 A:SF4401 2.3 16.6 0.7 SG A:CYS96 2.3 13.3 1.0 S2 A:SF4401 2.3 15.7 0.3 S1 A:SF4401 2.3 12.5 0.7 S1 A:SF4401 2.3 12.7 0.3 FE1 A:SF4401 2.7 44.1 0.7 FE2 A:SF4401 2.7 15.8 0.7 FE2 A:SF4401 2.7 15.8 0.3 FE3 A:SF4401 2.7 13.3 0.3 FE3 A:SF4401 2.7 13.4 0.7 CB A:CYS96 3.0 14.4 1.0 S4 A:SF4401 4.0 19.1 0.7 S4 A:SF4401 4.0 18.1 0.3 CA A:GLY14 4.1 12.8 1.0 CB A:LEU98 4.2 14.5 1.0 O33 A:0JX403 4.3 28.7 0.7 N A:GLY14 4.3 13.6 1.0 CD1 A:LEU98 4.4 16.0 1.0 CA A:CYS96 4.5 13.8 1.0 SG A:CYS12 4.6 13.9 1.0 CG A:LEU98 4.6 14.1 1.0 SG A:CYS197 4.9 12.2 1.0 C30 A:0K2402 4.9 22.4 0.3

Iron binding site 7 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:14.2 occ:0.70 FE4 A:SF4401 0.0 14.2 0.7 FE4 A:SF4401 0.0 14.2 0.3 S3 A:SF4401 2.3 16.6 0.3 S3 A:SF4401 2.3 17.2 0.7 S2 A:SF4401 2.3 16.6 0.7 S2 A:SF4401 2.3 15.7 0.3 SG A:CYS96 2.3 13.3 1.0 S1 A:SF4401 2.3 12.5 0.7 S1 A:SF4401 2.3 12.7 0.3 FE1 A:SF4401 2.7 44.1 0.7 FE2 A:SF4401 2.7 15.8 0.7 FE2 A:SF4401 2.7 15.8 0.3 FE3 A:SF4401 2.7 13.3 0.3 FE3 A:SF4401 2.7 13.4 0.7 CB A:CYS96 3.0 14.4 1.0 S4 A:SF4401 4.0 19.1 0.7 S4 A:SF4401 4.0 18.1 0.3 CA A:GLY14 4.1 12.8 1.0 CB A:LEU98 4.2 14.5 1.0 O33 A:0JX403 4.3 28.7 0.7 N A:GLY14 4.3 13.6 1.0 CD1 A:LEU98 4.4 16.0 1.0 CA A:CYS96 4.5 13.8 1.0 SG A:CYS12 4.6 13.9 1.0 CG A:LEU98 4.6 14.1 1.0 SG A:CYS197 4.9 12.2 1.0 C30 A:0K2402 4.9 22.4 0.3

Iron binding site 8 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:46.8 occ:0.70 FE1 B:SF4401 0.0 46.8 0.7 O33 B:0JX403 2.1 24.7 0.7 S3 B:SF4401 2.3 15.9 0.3 S3 B:SF4401 2.3 16.0 0.7 S2 B:SF4401 2.4 17.3 0.7 S4 B:SF4401 2.4 17.8 0.7 S2 B:SF4401 2.4 16.7 0.3 C30 B:0K2402 2.4 24.9 0.3 S4 B:SF4401 2.5 17.4 0.3 FE2 B:SF4401 2.6 16.0 0.7 FE2 B:SF4401 2.6 16.0 0.3 FE4 B:SF4401 2.7 13.9 0.7 C13 B:0K2402 2.7 30.1 0.3 FE4 B:SF4401 2.7 14.1 0.3 C30 B:0JX403 2.7 23.4 0.7 FE3 B:SF4401 2.8 14.7 0.3 FE3 B:SF4401 2.8 14.7 0.7 C13 B:0JX403 2.9 29.3 0.7 C27 B:0K2402 3.6 24.8 0.3 C27 B:0JX403 3.7 22.5 0.7 OG1 B:THR167 3.9 14.1 1.0 S1 B:SF4401 3.9 14.8 0.7 S1 B:SF4401 3.9 15.0 0.3 O33 B:0K2402 4.1 26.9 0.3 C28 B:0K2402 4.1 18.1 0.3 C28 B:0JX403 4.2 18.0 0.7 CG2 B:THR168 4.4 12.1 1.0 CB B:CYS96 4.6 13.0 1.0 SG B:CYS197 4.6 15.2 1.0 SG B:CYS96 4.7 13.8 1.0 CB B:THR167 4.8 15.8 1.0 CG2 B:VAL99 4.8 17.5 1.0 SG B:CYS12 4.9 13.2 1.0

Iron binding site 9 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:16.0 occ:0.30 FE2 B:SF4401 0.0 16.0 0.3 FE2 B:SF4401 0.0 16.0 0.7 S4 B:SF4401 2.3 17.8 0.7 S4 B:SF4401 2.3 17.4 0.3 S3 B:SF4401 2.3 15.9 0.3 S3 B:SF4401 2.3 16.0 0.7 SG B:CYS197 2.3 15.2 1.0 S1 B:SF4401 2.3 15.0 0.3 S1 B:SF4401 2.3 14.8 0.7 FE1 B:SF4401 2.6 46.8 0.7 FE3 B:SF4401 2.7 14.7 0.7 FE3 B:SF4401 2.7 14.7 0.3 FE4 B:SF4401 2.7 13.9 0.7 FE4 B:SF4401 2.7 14.1 0.3 CB B:CYS197 3.2 13.5 1.0 S2 B:SF4401 3.8 17.3 0.7 S2 B:SF4401 3.9 16.7 0.3 O33 B:0JX403 4.3 24.7 0.7 CB B:ALA199 4.4 11.6 1.0 OG1 B:THR200 4.4 13.7 1.0 OG1 B:THR167 4.6 14.1 1.0 CD1 B:LEU98 4.7 15.1 1.0 CA B:CYS197 4.7 12.8 1.0 O B:HOH505 4.7 11.9 1.0 SG B:CYS12 4.7 13.2 1.0 CB B:THR167 4.8 15.8 1.0 C30 B:0K2402 4.9 24.9 0.3 SG B:CYS96 4.9 13.8 1.0 N B:ALA199 5.0 13.2 1.0

Iron binding site 10 out of 14 in the EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of EC_ISPH in Complex with 4-Oxobutyl Diphosphate (1302) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:16.0 occ:0.70 FE2 B:SF4401 0.0 16.0 0.7 FE2 B:SF4401 0.0 16.0 0.3 S4 B:SF4401 2.3 17.8 0.7 S4 B:SF4401 2.3 17.4 0.3 S3 B:SF4401 2.3 15.9 0.3 S3 B:SF4401 2.3 16.0 0.7 SG B:CYS197 2.3 15.2 1.0 S1 B:SF4401 2.3 15.0 0.3 S1 B:SF4401 2.4 14.8 0.7 FE1 B:SF4401 2.6 46.8 0.7 FE3 B:SF4401 2.7 14.7 0.7 FE3 B:SF4401 2.7 14.7 0.3 FE4 B:SF4401 2.7 13.9 0.7 FE4 B:SF4401 2.7 14.1 0.3 CB B:CYS197 3.2 13.5 1.0 S2 B:SF4401 3.8 17.3 0.7 S2 B:SF4401 3.9 16.7 0.3 O33 B:0JX403 4.3 24.7 0.7 CB B:ALA199 4.4 11.6 1.0 OG1 B:THR200 4.4 13.7 1.0 OG1 B:THR167 4.6 14.1 1.0 CD1 B:LEU98 4.7 15.1 1.0 CA B:CYS197 4.7 12.8 1.0 O B:HOH505 4.7 11.9 1.0 SG B:CYS12 4.7 13.2 1.0 CB B:THR167 4.8 15.8 1.0 C30 B:0K2402 4.9 24.9 0.3 SG B:CYS96 4.9 13.8 1.0 N B:ALA199 5.0 13.2 1.0

I.Span, K.Wang, W.Wang, Y.Zhang, A.Bacher, W.Eisenreich, K.Li, C.Schulz, E.Oldfield, M.Groll. Discovery of Acetylene Hydratase Activity of the Iron-Sulphur Protein Isph. Nat Commun V. 3 1042 2012.
ISSN: ESSN 2041-1723
PubMed: 22948824
DOI: 10.1038/NCOMMS2052