Iron in PDB 3kel: Crystal Structure of Isph:Pp Complex

All present enzymatic activity of Crystal Structure of Isph:Pp Complex:
1.17.1.2;

The structure of Crystal Structure of Isph:Pp Complex, PDB code: 3kel was solved by M.Groll, T.Graewert, I.Span, W.Eisenreich, A.Bacher, 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 (°)	71.207, 80.740, 111.350, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 27.8

The binding sites of Iron atom in the Crystal Structure of Isph:Pp Complex (pdb code 3kel). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Crystal Structure of Isph:Pp Complex, PDB code: 3kel:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe997 b:8.9 occ:1.00 FE1 A:F3S997 0.0 8.9 1.0 S3 A:F3S997 2.2 12.1 1.0 S1 A:F3S997 2.3 12.0 1.0 S2 A:F3S997 2.3 10.7 1.0 SG A:CYS197 2.3 7.0 1.0 FE3 A:F3S997 2.8 8.9 1.0 FE4 A:F3S997 2.9 8.3 1.0 CB A:CYS197 3.2 8.3 1.0 O A:HOH354 3.7 9.5 1.0 S4 A:F3S997 4.0 14.8 1.0 CB A:ALA199 4.3 7.8 1.0 OG1 A:THR167 4.5 7.0 1.0 OG1 A:THR200 4.6 6.5 1.0 CB A:THR167 4.6 5.9 1.0 CA A:CYS197 4.6 7.1 1.0 O A:HOH321 4.7 4.0 1.0 CD1 A:LEU98 4.8 4.9 1.0 SG A:CYS12 4.9 6.4 1.0 O A:THR167 4.9 6.9 1.0 SG A:CYS96 5.0 5.8 1.0

Iron binding site 2 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe997 b:8.9 occ:1.00 FE3 A:F3S997 0.0 8.9 1.0 SG A:CYS12 2.3 6.4 1.0 S4 A:F3S997 2.3 14.8 1.0 S3 A:F3S997 2.3 12.1 1.0 S1 A:F3S997 2.3 12.0 1.0 FE1 A:F3S997 2.8 8.9 1.0 FE4 A:F3S997 3.0 8.3 1.0 CB A:CYS12 3.3 6.8 1.0 O A:HOH354 4.1 9.5 1.0 S2 A:F3S997 4.2 10.7 1.0 N A:VAL15 4.3 6.8 1.0 N A:GLY14 4.3 7.7 1.0 CB A:ALA268 4.3 6.3 1.0 CG2 A:VAL15 4.4 6.9 1.0 O A:HOH443 4.4 10.7 1.0 CA A:GLY14 4.4 8.4 1.0 CA A:CYS12 4.6 6.9 1.0 CB A:ALA199 4.7 7.8 1.0 C A:GLY14 4.8 7.9 1.0 SG A:CYS197 4.8 7.0 1.0 C A:CYS12 4.9 7.6 1.0 SG A:CYS96 4.9 5.8 1.0

Iron binding site 3 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe997 b:8.3 occ:1.00 FE4 A:F3S997 0.0 8.3 1.0 S3 A:F3S997 2.2 12.1 1.0 SG A:CYS96 2.2 5.8 1.0 S4 A:F3S997 2.3 14.8 1.0 S2 A:F3S997 2.3 10.7 1.0 FE1 A:F3S997 2.9 8.9 1.0 FE3 A:F3S997 3.0 8.9 1.0 CB A:CYS96 3.0 7.6 1.0 O A:HOH421 4.1 10.1 1.0 CA A:GLY14 4.2 8.4 1.0 CB A:LEU98 4.2 7.7 1.0 S1 A:F3S997 4.3 12.0 1.0 O A:HOH354 4.3 9.5 1.0 CA A:CYS96 4.5 6.2 1.0 N A:GLY14 4.5 7.7 1.0 CD1 A:LEU98 4.6 4.9 1.0 CG A:LEU98 4.7 8.0 1.0 SG A:CYS12 4.9 6.4 1.0 N A:LEU98 4.9 7.0 1.0 SG A:CYS197 5.0 7.0 1.0

Iron binding site 4 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe997 b:9.9 occ:1.00 FE1 B:F3S997 0.0 9.9 1.0 S3 B:F3S997 2.2 12.4 1.0 S1 B:F3S997 2.3 12.9 1.0 S2 B:F3S997 2.3 13.2 1.0 SG B:CYS197 2.3 8.3 1.0 FE3 B:F3S997 2.8 9.2 1.0 FE4 B:F3S997 2.9 8.6 1.0 CB B:CYS197 3.1 8.2 1.0 O B:HOH356 3.9 16.2 1.0 S4 B:F3S997 4.1 15.0 1.0 CB B:ALA199 4.3 7.1 1.0 OG1 B:THR167 4.6 8.0 1.0 CB B:THR167 4.6 7.8 1.0 OG1 B:THR200 4.6 5.9 1.0 CA B:CYS197 4.6 7.9 1.0 CD1 B:LEU98 4.6 8.5 1.0 O B:HOH328 4.6 7.0 1.0 SG B:CYS12 4.8 7.6 1.0 SG B:CYS96 5.0 7.1 1.0 O B:THR167 5.0 5.6 1.0

Iron binding site 5 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe997 b:9.2 occ:1.00 FE3 B:F3S997 0.0 9.2 1.0 SG B:CYS12 2.3 7.6 1.0 S4 B:F3S997 2.3 15.0 1.0 S1 B:F3S997 2.3 12.9 1.0 S3 B:F3S997 2.3 12.4 1.0 FE1 B:F3S997 2.8 9.9 1.0 FE4 B:F3S997 3.0 8.6 1.0 CB B:CYS12 3.3 7.0 1.0 O B:HOH428 4.1 15.2 1.0 S2 B:F3S997 4.2 13.2 1.0 CB B:ALA268 4.3 5.8 1.0 N B:VAL15 4.3 7.2 1.0 N B:GLY14 4.3 6.9 1.0 O B:HOH356 4.4 16.2 1.0 CG2 B:VAL15 4.4 5.4 1.0 CA B:GLY14 4.5 7.5 1.0 CA B:CYS12 4.6 6.9 1.0 CB B:ALA199 4.6 7.1 1.0 SG B:CYS197 4.8 8.3 1.0 C B:GLY14 4.9 7.5 1.0 C B:CYS12 4.9 6.7 1.0 SG B:CYS96 5.0 7.1 1.0 O B:HOH328 5.0 7.0 1.0

Iron binding site 6 out of 6 in the Crystal Structure of Isph:Pp Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Isph:Pp Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe997 b:8.6 occ:1.00 FE4 B:F3S997 0.0 8.6 1.0 S3 B:F3S997 2.2 12.4 1.0 SG B:CYS96 2.2 7.1 1.0 S4 B:F3S997 2.3 15.0 1.0 S2 B:F3S997 2.3 13.2 1.0 FE1 B:F3S997 2.9 9.9 1.0 FE3 B:F3S997 3.0 9.2 1.0 CB B:CYS96 3.0 8.2 1.0 O B:HOH437 3.9 9.5 1.0 CA B:GLY14 4.2 7.5 1.0 CB B:LEU98 4.2 9.6 1.0 S1 B:F3S997 4.3 12.9 1.0 O B:HOH356 4.4 16.2 1.0 CD1 B:LEU98 4.5 8.5 1.0 CA B:CYS96 4.5 8.3 1.0 N B:GLY14 4.5 6.9 1.0 CG B:LEU98 4.5 7.6 1.0 SG B:CYS12 4.9 7.6 1.0 N B:LEU98 4.9 8.7 1.0 SG B:CYS197 5.0 8.3 1.0

T.Grawert, I.Span, W.Eisenreich, F.Rohdich, J.Eppinger, A.Bacher, M.Groll. Probing the Reaction Mechanism of Isph Protein By X-Ray Structure Analysis. Proc.Natl.Acad.Sci.Usa V. 107 1077 2010.
ISSN: ISSN 0027-8424
PubMed: 20080550
DOI: 10.1073/PNAS.0913045107