Iron in PDB 4k39: Native Ansmecpe with Bound Adomet and CP18CYS Peptide

The structure of Native Ansmecpe with Bound Adomet and CP18CYS Peptide, PDB code: 4k39 was solved by P.J.Goldman, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.02 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.031, 91.915, 91.004, 90.00, 91.10, 90.00
R / Rfree (%)	18 / 21.5

The structure of Native Ansmecpe with Bound Adomet and CP18CYS Peptide also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Iron atom in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide (pdb code 4k39). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 24 binding sites of Iron where determined in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide, PDB code: 4k39:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.4 occ:1.00 FE1 A:SF4501 0.0 18.4 1.0 S4 A:SF4501 2.2 18.3 1.0 S2 A:SF4501 2.3 21.6 1.0 S3 A:SF4501 2.3 21.8 1.0 SG A:CYS276 2.3 19.0 1.0 FE3 A:SF4501 2.7 18.0 1.0 FE2 A:SF4501 2.7 18.2 1.0 FE4 A:SF4501 2.8 18.9 1.0 CB A:CYS276 3.4 16.0 1.0 NE2 A:GLN264 3.6 21.8 0.5 S1 A:SF4501 3.9 23.1 1.0 CD2 A:PHE278 4.0 17.1 1.0 CD A:GLN264 4.4 20.7 0.5 CE2 A:PHE278 4.5 20.6 1.0 CA A:CYS276 4.6 17.8 1.0 SG A:CYS255 4.7 23.3 1.0 OE1 A:GLN264 4.8 21.5 0.5 SG A:CYS261 4.8 20.6 1.0 SG A:CYS330 4.8 21.5 1.0 CZ A:PHE306 4.9 20.4 1.0

Iron binding site 2 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.2 occ:1.00 FE2 A:SF4501 0.0 18.2 1.0 S1 A:SF4501 2.3 23.1 1.0 S3 A:SF4501 2.3 21.8 1.0 S4 A:SF4501 2.3 18.3 1.0 SG A:CYS255 2.4 23.3 1.0 FE3 A:SF4501 2.7 18.0 1.0 FE4 A:SF4501 2.7 18.9 1.0 FE1 A:SF4501 2.7 18.4 1.0 CB A:CYS255 3.5 28.7 1.0 NE2 A:GLN264 3.6 21.8 0.5 N A:GLY256 3.8 26.5 1.0 S2 A:SF4501 3.8 21.6 1.0 C A:CYS255 4.0 27.2 1.0 CA A:CYS255 4.2 30.0 1.0 CA A:GLY256 4.4 25.4 1.0 O A:CYS255 4.5 26.8 1.0 CA A:CYS261 4.6 19.1 1.0 N A:THR262 4.7 23.4 1.0 NE2 A:GLN264 4.8 23.6 0.6 SG A:CYS261 4.8 20.6 1.0 CD A:GLN264 4.8 20.7 0.5 SG A:CYS276 4.8 19.0 1.0 O A:HOH606 4.8 23.8 1.0 O A:HOH800 4.9 36.7 1.0 SG A:CYS330 4.9 21.5 1.0 CB A:CYS261 4.9 19.3 1.0

Iron binding site 3 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.0 occ:1.00 FE3 A:SF4501 0.0 18.0 1.0 S2 A:SF4501 2.2 21.6 1.0 S4 A:SF4501 2.3 18.3 1.0 S1 A:SF4501 2.3 23.1 1.0 SG A:CYS261 2.4 20.6 1.0 FE1 A:SF4501 2.7 18.4 1.0 FE2 A:SF4501 2.7 18.2 1.0 FE4 A:SF4501 2.7 18.9 1.0 CB A:CYS261 3.3 19.3 1.0 CA A:CYS261 3.7 19.1 1.0 S3 A:SF4501 3.8 21.8 1.0 CB A:ARG331 4.0 20.0 1.0 O A:HOH714 4.0 23.6 1.0 N A:ARG331 4.4 18.6 1.0 N A:CYS261 4.5 18.3 1.0 CD A:ARG331 4.6 19.2 1.0 CE2 A:PHE306 4.7 20.4 1.0 CZ A:PHE306 4.7 20.4 1.0 SG A:CYS255 4.7 23.3 1.0 SG A:CYS276 4.7 19.0 1.0 CA A:ARG331 4.8 19.6 1.0 SG A:CYS330 4.8 21.5 1.0 N A:THR262 4.8 23.4 1.0 C A:CYS261 4.8 24.8 1.0 CG A:ARG331 4.8 20.6 1.0

Iron binding site 4 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.9 occ:1.00 FE4 A:SF4501 0.0 18.9 1.0 S1 A:SF4501 2.2 23.1 1.0 S2 A:SF4501 2.3 21.6 1.0 S3 A:SF4501 2.3 21.8 1.0 SG A:CYS330 2.4 21.5 1.0 FE3 A:SF4501 2.7 18.0 1.0 FE2 A:SF4501 2.7 18.2 1.0 FE1 A:SF4501 2.8 18.4 1.0 CB A:CYS330 3.5 21.1 1.0 N A:ARG331 3.8 18.6 1.0 S4 A:SF4501 3.9 18.3 1.0 CA A:CYS330 4.0 21.0 1.0 N A:ARG332 4.2 19.0 1.0 C A:CYS330 4.2 21.3 1.0 CA A:GLY256 4.3 25.4 1.0 CE2 A:PHE278 4.4 20.6 1.0 CD2 A:PHE278 4.4 17.1 1.0 O A:HOH784 4.5 35.9 1.0 CB A:ARG332 4.6 18.2 1.0 N A:GLY256 4.6 26.5 1.0 CA A:ARG331 4.7 19.6 1.0 CB A:ARG331 4.8 20.0 1.0 SG A:CYS276 4.8 19.0 1.0 SG A:CYS261 4.9 20.6 1.0 SG A:CYS255 4.9 23.3 1.0 O A:HOH714 5.0 23.6 1.0 C A:ARG331 5.0 21.3 1.0

Iron binding site 5 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:24.3 occ:1.00 FE1 A:SF4502 0.0 24.3 1.0 S2 A:SF4502 2.2 22.8 1.0 S4 A:SF4502 2.3 25.0 1.0 S3 A:SF4502 2.3 22.4 1.0 SG A:CYS317 2.3 25.2 1.0 FE2 A:SF4502 2.7 24.8 1.0 FE3 A:SF4502 2.7 23.8 1.0 FE4 A:SF4502 2.7 25.9 1.0 CB A:CYS317 3.3 27.6 1.0 CA A:CYS317 3.6 26.4 1.0 S1 A:SF4502 3.8 24.0 1.0 CD1 A:LEU344 4.0 24.7 1.0 N A:CYS317 4.1 30.8 1.0 CA A:GLY328 4.3 21.5 1.0 O A:HOH627 4.4 25.8 1.0 SG A:CYS348 4.5 23.0 1.0 SG A:CYS326 4.6 27.4 1.0 N A:GLY328 4.6 24.7 1.0 CB A:CYS320 4.7 25.9 1.0 SG A:CYS320 4.8 25.1 1.0 C A:GLU316 4.9 35.0 1.0 C A:CYS317 4.9 31.0 1.0

Iron binding site 6 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:24.8 occ:1.00 FE2 A:SF4502 0.0 24.8 1.0 S1 A:SF4502 2.2 24.0 1.0 S3 A:SF4502 2.3 22.4 1.0 S4 A:SF4502 2.3 25.0 1.0 SG A:CYS348 2.3 23.0 1.0 FE1 A:SF4502 2.7 24.3 1.0 FE4 A:SF4502 2.7 25.9 1.0 FE3 A:SF4502 2.7 23.8 1.0 CB A:CYS348 3.3 22.0 1.0 CA A:CYS348 3.7 20.9 1.0 S2 A:SF4502 3.8 22.8 1.0 O A:CYS348 3.9 23.8 1.0 C A:CYS348 4.1 22.9 1.0 CE A:LYS352 4.3 32.4 1.0 CD1 A:LEU344 4.4 24.7 1.0 CG A:LYS352 4.4 25.6 1.0 NZ A:LYS352 4.7 38.5 1.0 SG A:CYS320 4.7 25.1 1.0 CD A:LYS352 4.8 32.4 1.0 SG A:CYS317 4.8 25.2 1.0 SG A:CYS326 5.0 27.4 1.0

Iron binding site 7 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:23.8 occ:1.00 FE3 A:SF4502 0.0 23.8 1.0 S1 A:SF4502 2.2 24.0 1.0 S4 A:SF4502 2.2 25.0 1.0 S2 A:SF4502 2.3 22.8 1.0 SG A:CYS326 2.3 27.4 1.0 FE1 A:SF4502 2.7 24.3 1.0 FE2 A:SF4502 2.7 24.8 1.0 FE4 A:SF4502 2.7 25.9 1.0 CB A:CYS326 3.2 27.8 1.0 S3 A:SF4502 3.9 22.4 1.0 N A:GLY328 4.1 24.7 1.0 CA A:GLY328 4.2 21.5 1.0 CD2 A:TYR351 4.6 25.8 1.0 CA A:CYS326 4.6 26.9 1.0 SG A:CYS317 4.8 25.2 1.0 CB A:TYR351 4.8 18.7 1.0 C A:GLY328 4.8 21.9 1.0 C A:CYS326 4.8 28.8 1.0 N A:LYS327 4.9 26.9 1.0 SG A:CYS348 4.9 23.0 1.0 SG A:CYS320 5.0 25.1 1.0

Iron binding site 8 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:25.9 occ:1.00 FE4 A:SF4502 0.0 25.9 1.0 S3 A:SF4502 2.2 22.4 1.0 S2 A:SF4502 2.3 22.8 1.0 S1 A:SF4502 2.3 24.0 1.0 SG A:CYS320 2.4 25.1 1.0 FE2 A:SF4502 2.7 24.8 1.0 FE1 A:SF4502 2.7 24.3 1.0 FE3 A:SF4502 2.7 23.8 1.0 CB A:CYS320 3.1 25.9 1.0 S4 A:SF4502 3.9 25.0 1.0 CE A:LYS352 4.2 32.4 1.0 CB A:TRP322 4.4 21.8 1.0 CA A:CYS320 4.6 29.3 1.0 CG A:LYS352 4.7 25.6 1.0 N A:PHE323 4.7 26.0 1.0 CA A:CYS317 4.7 26.4 1.0 SG A:CYS348 4.7 23.0 1.0 SG A:CYS326 4.8 27.4 1.0 C A:TRP322 4.8 25.1 1.0 SG A:CYS317 4.8 25.2 1.0 CB A:CYS326 4.8 27.8 1.0 N A:TRP322 4.9 26.9 1.0 CA A:TRP322 4.9 24.3 1.0 CA A:PHE323 5.0 26.9 1.0

Iron binding site 9 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:28.4 occ:1.00 FE1 A:SF4503 0.0 28.4 1.0 S3 A:SF4503 2.2 22.1 1.0 S4 A:SF4503 2.3 27.9 1.0 S2 A:SF4503 2.3 25.3 1.0 SG A:CYS22 2.4 33.5 1.0 FE4 A:SF4503 2.6 18.3 1.0 FE3 A:SF4503 2.7 19.7 1.0 FE2 A:SF4503 2.7 26.5 1.0 CB A:CYS22 3.1 30.4 1.0 CE A:SAM504 3.5 27.3 0.8 S1 A:SF4503 3.8 26.8 1.0 CB A:HIS25 4.5 35.1 1.0 CA A:CYS22 4.5 28.0 1.0 SD A:SAM504 4.6 27.8 0.8 N A:SAM504 4.8 23.8 0.8 CB A:CYS19 4.8 18.8 1.0 N A:HIS25 4.8 31.9 1.0 SG A:CYS19 4.8 19.4 1.0 CB A:TYR24 4.8 30.5 1.0 SG A:CYS15 4.8 19.4 1.0 C8 A:SAM504 4.9 27.7 0.8

Iron binding site 10 out of 24 in the Native Ansmecpe with Bound Adomet and CP18CYS Peptide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Native Ansmecpe with Bound Adomet and CP18CYS Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:26.5 occ:1.00 FE2 A:SF4503 0.0 26.5 1.0 S4 A:SF4503 2.3 27.9 1.0 S1 A:SF4503 2.3 26.8 1.0 S3 A:SF4503 2.3 22.1 1.0 N A:SAM504 2.4 23.8 0.8 O A:SAM504 2.6 18.9 0.8 FE4 A:SF4503 2.7 18.3 1.0 FE1 A:SF4503 2.7 28.4 1.0 FE3 A:SF4503 2.8 19.7 1.0 CE A:SAM504 3.2 27.3 0.8 C A:SAM504 3.3 18.4 0.8 SD A:SAM504 3.3 27.8 0.8 CA A:SAM504 3.3 21.1 0.8 CG A:SAM504 3.7 24.1 0.8 S2 A:SF4503 3.9 25.3 1.0 NH2 A:ARG134 4.1 17.4 1.0 CB A:SAM504 4.1 22.9 0.8 OXT A:SAM504 4.4 23.1 0.8 SG A:CYS15 4.4 19.4 1.0 O A:GLY66 4.5 23.3 1.0 C2' A:SAM504 4.6 23.8 0.8 C3' A:SAM504 4.8 27.7 0.8 NH1 A:ARG134 4.9 18.2 1.0 C5' A:SAM504 4.9 26.4 0.8 SG A:CYS22 4.9 33.5 1.0 CB A:ASN100 4.9 15.6 1.0 CZ A:ARG134 4.9 19.2 1.0

P.J.Goldman, T.L.Grove, L.A.Sites, M.I.Mclaughlin, S.J.Booker, C.L.Drennan. X-Ray Structure of An Adomet Radical Activase Reveals An Anaerobic Solution For Formylglycine Posttranslational Modification. Proc.Natl.Acad.Sci.Usa V. 110 8519 2013.
ISSN: ISSN 0027-8424
PubMed: 23650368
DOI: 10.1073/PNAS.1302417110