Iron in PDB 1kqj: Crystal Structure of A Mutant of Muty Catalytic Domain

The structure of Crystal Structure of A Mutant of Muty Catalytic Domain, PDB code: 1kqj was solved by T.E.Messick, N.H.Chmiel, M.P.Golinelli, S.S.David, L.Joshua-Tor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.65 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.550, 49.900, 71.010, 90.00, 122.56, 90.00
R / Rfree (%)	19.1 / 20.8

The binding sites of Iron atom in the Crystal Structure of A Mutant of Muty Catalytic Domain (pdb code 1kqj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of A Mutant of Muty Catalytic Domain, PDB code: 1kqj:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of A Mutant of Muty Catalytic Domain


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 A Mutant of Muty Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:9.0 occ:1.00 FE1 A:SF4300 0.0 9.0 1.0 S2 A:SF4300 2.1 9.0 1.0 S4 A:SF4300 2.3 10.4 1.0 S3 A:SF4300 2.3 8.9 1.0 SG A:CYS202 2.4 8.7 1.0 FE4 A:SF4300 2.7 9.9 1.0 FE3 A:SF4300 2.7 8.3 0.6 FE2 A:SF4300 2.7 9.2 1.0 CB A:CYS202 3.1 7.6 1.0 S1 A:SF4300 3.8 10.0 1.0 CB A:LEU204 4.6 10.8 1.0 CA A:CYS202 4.6 8.7 1.0 N A:GLN205 4.8 11.8 1.0 ND1 A:HIS199 4.8 15.0 1.0 SG A:CYS192 4.8 9.5 1.0 CB A:CYS192 4.8 9.7 1.0 SG A:CYS208 4.9 9.2 1.0 C A:LEU204 4.9 11.6 1.0 CA A:HIS199 4.9 10.1 1.0

Iron binding site 2 out of 4 in the Crystal Structure of A Mutant of Muty Catalytic Domain


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 A Mutant of Muty Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:9.2 occ:1.00 FE2 A:SF4300 0.0 9.2 1.0 S1 A:SF4300 2.1 10.0 1.0 S4 A:SF4300 2.3 10.4 1.0 S3 A:SF4300 2.3 8.9 1.0 SG A:CYS192 2.4 9.5 1.0 FE4 A:SF4300 2.7 9.9 1.0 FE1 A:SF4300 2.7 9.0 1.0 FE3 A:SF4300 2.8 8.3 0.6 CB A:CYS192 3.3 9.7 1.0 S2 A:SF4300 3.8 9.0 1.0 CA A:CYS192 4.0 10.5 1.0 CD A:ARG147 4.2 10.0 1.0 CB A:ARG147 4.5 8.8 1.0 CB A:PRO197 4.6 15.4 1.0 NH2 A:ARG147 4.6 14.4 1.0 ND1 A:HIS199 4.7 15.0 1.0 SG A:CYS202 4.8 8.7 1.0 SG A:CYS208 4.9 9.2 1.0 CG A:ARG147 5.0 9.6 1.0 N A:CYS192 5.0 10.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of A Mutant of Muty Catalytic Domain


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 A Mutant of Muty Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:8.3 occ:0.60 FE3 A:SF4300 0.0 8.3 0.6 ND1 A:HIS199 2.2 15.0 1.0 S2 A:SF4300 2.3 9.0 1.0 S1 A:SF4300 2.3 10.0 1.0 S4 A:SF4300 2.3 10.4 1.0 FE4 A:SF4300 2.7 9.9 1.0 FE1 A:SF4300 2.7 9.0 1.0 FE2 A:SF4300 2.8 9.2 1.0 CE1 A:HIS199 3.0 16.1 1.0 CG A:HIS199 3.3 13.8 1.0 CA A:HIS199 3.8 10.1 1.0 CB A:HIS199 3.8 10.8 1.0 S3 A:SF4300 3.9 8.9 1.0 NE2 A:HIS199 4.2 17.1 1.0 N A:HIS199 4.3 9.7 1.0 CD2 A:HIS199 4.4 14.6 1.0 CB A:ALA211 4.5 14.7 1.0 CB A:PRO197 4.5 15.4 1.0 SG A:CYS208 4.7 9.2 1.0 CG A:PRO197 4.8 15.5 1.0 CB A:CYS202 4.8 7.6 1.0 SG A:CYS202 4.9 8.7 1.0 SG A:CYS192 5.0 9.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of A Mutant of Muty Catalytic Domain


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 A Mutant of Muty Catalytic Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:9.9 occ:1.00 FE4 A:SF4300 0.0 9.9 1.0 S2 A:SF4300 2.3 9.0 1.0 S1 A:SF4300 2.3 10.0 1.0 S3 A:SF4300 2.4 8.9 1.0 SG A:CYS208 2.4 9.2 1.0 FE3 A:SF4300 2.7 8.3 0.6 FE1 A:SF4300 2.7 9.0 1.0 FE2 A:SF4300 2.7 9.2 1.0 CB A:CYS208 3.2 9.2 1.0 S4 A:SF4300 3.8 10.4 1.0 CB A:ALA211 4.4 14.7 1.0 ND1 A:HIS199 4.4 15.0 1.0 CB A:ARG147 4.6 8.8 1.0 N A:ALA211 4.6 13.3 1.0 CA A:CYS208 4.7 11.0 1.0 N A:CYS148 4.9 9.5 1.0 CE1 A:HIS199 4.9 16.1 1.0 SG A:CYS202 4.9 8.7 1.0 CB A:ALA210 4.9 11.1 1.0 CA A:CYS148 5.0 11.3 1.0 SG A:CYS192 5.0 9.5 1.0

T.E.Messick, N.H.Chmiel, M.P.Golinelli, M.R.Langer, L.Joshua-Tor, S.S.David. Noncysteinyl Coordination to the [4FE-4S]2+ Cluster of the Dna Repair Adenine Glycosylase Muty Introduced Via Site-Directed Mutagenesis. Structural Characterization of An Unusual Histidinyl-Coordinated Cluster. Biochemistry V. 41 3931 2002.
ISSN: ISSN 0006-2960
PubMed: 11900536
DOI: 10.1021/BI012035X