Iron in PDB 8kif: The Structure of Mmae with Substrate

The structure of The Structure of Mmae with Substrate, PDB code: 8kif was solved by J.Chen, J.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.48 / 2.13
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	43.822, 77.951, 99.833, 82.81, 78.34, 75.59
R / Rfree (%)	18.1 / 23.3

The binding sites of Iron atom in the The Structure of Mmae with Substrate (pdb code 8kif). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The Structure of Mmae with Substrate, PDB code: 8kif:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The Structure of Mmae with Substrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of Mmae with Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:48.4 occ:1.00 NE2 B:HIS276 2.3 27.9 1.0 OD1 B:ASP115 2.3 29.3 1.0 NE2 B:HIS113 2.4 24.7 1.0 O B:HOH547 2.4 32.6 1.0 O B:HOH663 2.6 31.9 1.0 O B:HOH667 2.9 35.8 1.0 CE1 B:HIS276 3.0 27.8 1.0 CD2 B:HIS113 3.3 26.2 1.0 CG B:ASP115 3.3 27.9 1.0 CE1 B:HIS113 3.3 24.9 1.0 CD2 B:HIS276 3.5 30.6 1.0 OD2 B:ASP115 3.6 24.9 1.0 NH1 B:ARG291 3.8 23.4 1.0 O B:HOH546 3.9 29.2 1.0 O B:HOH680 4.0 39.3 1.0 ND1 B:HIS276 4.3 26.5 1.0 ND1 B:HIS113 4.4 25.0 1.0 CG B:HIS113 4.4 25.5 1.0 CG B:HIS276 4.5 29.2 1.0 CB B:ASP115 4.7 28.2 1.0 O08 B:VY9402 4.9 28.0 1.0 C06 B:VY9402 4.9 29.1 1.0 CA B:ASP115 4.9 23.1 1.0 C07 B:VY9402 5.0 22.1 1.0

Iron binding site 2 out of 4 in the The Structure of Mmae with Substrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of Mmae with Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:46.7 occ:1.00 NE2 A:HIS276 2.3 24.9 1.0 O A:HOH555 2.3 26.1 1.0 NE2 A:HIS113 2.4 29.7 1.0 OD1 A:ASP115 2.4 26.0 1.0 O A:HOH623 2.6 35.4 1.0 O A:HOH635 2.8 33.1 1.0 CE1 A:HIS276 2.9 24.8 1.0 CE1 A:HIS113 3.2 28.7 1.0 CD2 A:HIS113 3.3 28.1 1.0 CG A:ASP115 3.3 29.7 1.0 CD2 A:HIS276 3.5 26.2 1.0 OD2 A:ASP115 3.6 22.7 1.0 O A:HOH553 3.8 29.4 1.0 NH1 A:ARG291 3.9 25.9 1.0 O A:HOH650 4.0 34.4 1.0 ND1 A:HIS276 4.2 25.9 1.0 ND1 A:HIS113 4.3 30.1 1.0 CG A:HIS113 4.4 32.3 1.0 CG A:HIS276 4.5 26.6 1.0 CB A:ASP115 4.7 28.6 1.0 O A:HOH619 4.8 45.5 1.0 C06 A:VY9402 4.9 26.9 1.0 CZ2 A:TRP269 4.9 23.7 1.0

Iron binding site 3 out of 4 in the The Structure of Mmae with Substrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Structure of Mmae with Substrate within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:52.3 occ:1.00 NE2 C:HIS276 2.4 33.7 1.0 NE2 C:HIS113 2.4 29.3 1.0 OD1 C:ASP115 2.4 31.8 1.0 O C:HOH589 2.5 34.2 1.0 O C:HOH607 2.6 34.3 1.0 O C:HOH604 2.6 34.2 1.0 CE1 C:HIS276 3.1 31.5 1.0 CE1 C:HIS113 3.3 27.5 1.0 CD2 C:HIS113 3.3 29.4 1.0 CG C:ASP115 3.3 30.7 1.0 OD2 C:ASP115 3.5 29.1 1.0 CD2 C:HIS276 3.5 32.0 1.0 O C:HOH570 3.7 34.5 1.0 NH1 C:ARG291 3.8 27.4 1.0 O C:HOH616 3.9 37.4 1.0 ND1 C:HIS276 4.3 29.2 1.0 ND1 C:HIS113 4.3 29.1 1.0 CG C:HIS113 4.4 27.8 1.0 CG C:HIS276 4.5 29.8 1.0 CB C:ASP115 4.7 28.5 1.0 C06 C:VY9402 4.8 26.2 1.0

Iron binding site 4 out of 4 in the The Structure of Mmae with Substrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Structure of Mmae with Substrate within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:62.6 occ:1.00 NE2 D:HIS276 2.4 37.3 1.0 O D:HOH552 2.4 31.6 1.0 OD1 D:ASP115 2.5 41.2 1.0 NE2 D:HIS113 2.5 36.2 1.0 O D:HOH575 2.6 31.6 1.0 CE1 D:HIS276 3.2 39.7 1.0 CE1 D:HIS113 3.2 40.4 1.0 O D:HOH533 3.4 35.1 1.0 CG D:ASP115 3.4 42.2 1.0 CD2 D:HIS276 3.5 37.1 1.0 CD2 D:HIS113 3.5 43.5 1.0 NH1 D:ARG291 3.6 37.0 1.0 OD2 D:ASP115 3.6 40.5 1.0 O D:HOH578 3.8 40.3 1.0 ND1 D:HIS113 4.3 44.1 1.0 ND1 D:HIS276 4.4 39.0 1.0 CG D:HIS113 4.5 44.9 1.0 CG D:HIS276 4.5 37.2 1.0 C06 D:VY9402 4.6 37.5 1.0 CB D:ASP115 4.8 39.4 1.0 CZ D:ARG291 4.9 33.7 1.0 CD D:ARG291 4.9 30.9 1.0 O D:HOH576 4.9 31.2 1.0 CA D:GLY109 5.0 33.6 1.0

T.Y.Chen, J.Chen, M.W.Ruszczycky, D.Hilovsky, T.Hostetler, X.Liu, J.Zhou, W.Chang. Variation in Biosynthesis and Metal-Binding Properties of Isonitrile-Containing Peptides Produced By Mycobacteria Versus Streptomyces Acs Catalysis V. 14 4975 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C00645