Iron in PDB 7rds: Structure of Human NTHL1

All present enzymatic activity of Structure of Human NTHL1:
4.2.99.18;

The structure of Structure of Human NTHL1, PDB code: 7rds was solved by B.L.Carroll, K.E.Zahn, S.Doublie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.85 / 2.50
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	124.8, 124.8, 42.25, 90, 90, 120
R / Rfree (%)	20 / 24.5

The binding sites of Iron atom in the Structure of Human NTHL1 (pdb code 7rds). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human NTHL1, PDB code: 7rds:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Human NTHL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human NTHL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:70.0 occ:1.00 FE1 A:SF4401 0.0 70.0 1.0 SG A:CYS300 2.3 76.2 1.0 S3 A:SF4401 2.3 67.8 1.0 S2 A:SF4401 2.3 90.2 1.0 S4 A:SF4401 2.3 68.1 1.0 FE2 A:SF4401 2.7 68.1 1.0 FE3 A:SF4401 2.7 76.2 1.0 FE4 A:SF4401 2.7 70.8 1.0 CB A:CYS300 3.2 84.2 1.0 S1 A:SF4401 3.9 74.2 1.0 CZ A:PHE285 4.1 69.2 1.0 CB A:ASN302 4.3 88.2 1.0 CA A:CYS300 4.6 98.8 1.0 CG2 A:THR289 4.7 86.1 1.0 SG A:CYS297 4.8 73.5 1.0 C A:ASN302 4.8 92.9 1.0 CE2 A:PHE285 4.8 75.9 1.0 N A:ASN302 4.8 89.0 1.0 CA A:CYS297 4.8 94.2 1.0 SG A:CYS290 4.9 63.1 1.0 ND2 A:ASN302 4.9 101.9 1.0 CA A:ASN302 4.9 90.2 1.0 CB A:CYS306 4.9 98.2 1.0 O A:ASN302 4.9 99.8 1.0

Iron binding site 2 out of 4 in the Structure of Human NTHL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human NTHL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:68.1 occ:1.00 FE2 A:SF4401 0.0 68.1 1.0 S3 A:SF4401 2.3 67.8 1.0 S4 A:SF4401 2.3 68.1 1.0 S1 A:SF4401 2.3 74.2 1.0 SG A:CYS290 2.4 63.1 1.0 FE3 A:SF4401 2.7 76.2 1.0 FE1 A:SF4401 2.7 70.0 1.0 FE4 A:SF4401 2.7 70.8 1.0 CB A:CYS290 3.6 78.0 1.0 S2 A:SF4401 3.9 90.2 1.0 CA A:CYS290 4.1 72.5 1.0 NH1 A:ARG248 4.4 68.4 1.0 CD A:ARG248 4.5 65.0 1.0 CE2 A:PHE285 4.5 75.9 1.0 SG A:CYS306 4.5 94.3 1.0 CZ A:PHE285 4.6 69.2 1.0 CB A:PRO295 4.8 67.7 1.0 SG A:CYS300 4.8 76.2 1.0 SG A:CYS297 4.8 73.5 1.0 N A:CYS290 4.9 63.4 1.0 O A:HOH557 4.9 101.2 1.0

Iron binding site 3 out of 4 in the Structure of Human NTHL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human NTHL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:76.2 occ:1.00 FE3 A:SF4401 0.0 76.2 1.0 SG A:CYS297 2.3 73.5 1.0 S4 A:SF4401 2.3 68.1 1.0 S1 A:SF4401 2.3 74.2 1.0 S2 A:SF4401 2.3 90.2 1.0 FE2 A:SF4401 2.7 68.1 1.0 FE1 A:SF4401 2.7 70.0 1.0 FE4 A:SF4401 2.7 70.8 1.0 CB A:CYS297 3.4 92.5 1.0 CA A:CYS297 3.7 94.2 1.0 S3 A:SF4401 3.9 67.8 1.0 N A:CYS297 4.1 87.0 1.0 CG A:PRO295 4.2 68.7 1.0 CB A:PRO295 4.2 67.7 1.0 CB A:ALA309 4.6 78.9 1.0 CB A:CYS300 4.6 84.2 1.0 SG A:CYS300 4.7 76.2 1.0 C A:ARG296 4.8 97.5 1.0 SG A:CYS290 4.8 63.1 1.0 SG A:CYS306 4.9 94.3 1.0 CA A:ALA309 4.9 91.5 1.0

Iron binding site 4 out of 4 in the Structure of Human NTHL1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human NTHL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:70.8 occ:1.00 FE4 A:SF4401 0.0 70.8 1.0 S3 A:SF4401 2.3 67.8 1.0 S1 A:SF4401 2.3 74.2 1.0 S2 A:SF4401 2.3 90.2 1.0 SG A:CYS306 2.5 94.3 1.0 CB A:CYS306 2.7 98.2 1.0 FE3 A:SF4401 2.7 76.2 1.0 FE1 A:SF4401 2.7 70.0 1.0 FE2 A:SF4401 2.7 68.1 1.0 CB A:ALA309 3.8 78.9 1.0 S4 A:SF4401 3.9 68.1 1.0 CA A:CYS306 4.2 107.9 1.0 O A:ASN302 4.3 99.8 1.0 CA A:ALA309 4.4 91.5 1.0 CD2 A:LEU249 4.5 87.7 1.0 SG A:CYS297 4.6 73.5 1.0 O A:HOH557 4.6 101.2 1.0 CB A:ASN302 4.7 88.2 1.0 N A:ALA309 4.7 99.5 1.0 SG A:CYS300 4.8 76.2 1.0 C A:ASN302 4.8 92.9 1.0 N A:CYS306 4.9 84.5 1.0

B.L.Carroll, K.E.Zahn, J.P.Hanley, S.S.Wallace, J.A.Dragon, S.Doublie. Caught in Motion: Human NTHL1 Undergoes Interdomain Rearrangement Necessary For Catalysis. Nucleic Acids Res. V. 49 13165 2021.
ISSN: ESSN 1362-4962
PubMed: 34871433
DOI: 10.1093/NAR/GKAB1162