Iron in PDB 6zy1: Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid

The structure of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid, PDB code: 6zy1 was solved by D.Leys, T.Halliwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	106.00 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	175.871, 170.104, 107.651, 90.00, 98.35, 90.00
R / Rfree (%)	17.7 / 21.1

The structure of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid also contains other interesting chemical elements:

Cobalt	(Co)	3 atoms
Bromine	(Br)	9 atoms
Sodium	(Na)	3 atoms

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 Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid (pdb code 6zy1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 24 binding sites of Iron where determined in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid, PDB code: 6zy1:
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 Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:14.0 occ:1.00 FE1 A:SF4701 0.0 14.0 1.0 S3 A:SF4701 2.3 11.3 1.0 SG A:CYS518 2.3 14.0 1.0 S4 A:SF4701 2.3 14.2 1.0 S2 A:SF4701 2.3 12.9 1.0 FE2 A:SF4701 2.7 12.7 1.0 FE3 A:SF4701 2.7 14.7 1.0 FE4 A:SF4701 2.7 14.9 1.0 CB A:CYS518 3.4 14.8 1.0 S1 A:SF4701 3.9 15.6 1.0 CB A:ARG473 4.0 10.1 1.0 N A:CYS518 4.0 15.9 1.0 CA A:CYS518 4.3 11.9 1.0 CG1 A:ILE474 4.3 8.6 1.0 CD A:ARG473 4.4 10.5 1.0 CG A:ARG473 4.5 12.4 1.0 N A:ILE474 4.6 8.8 1.0 SG A:CYS512 4.7 12.1 1.0 SG A:CYS515 4.7 11.0 1.0 SG A:CYS568 4.8 12.5 1.0 CA A:ARG473 4.8 10.5 1.0 N A:ARG473 4.8 14.1 1.0 N A:LYS517 4.9 13.6 1.0 C A:ARG473 4.9 11.8 1.0 NE A:ARG473 5.0 15.2 1.0

Iron binding site 2 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:12.7 occ:1.00 FE2 A:SF4701 0.0 12.7 1.0 S3 A:SF4701 2.3 11.3 1.0 S4 A:SF4701 2.3 14.2 1.0 SG A:CYS515 2.3 11.0 1.0 S1 A:SF4701 2.3 15.6 1.0 FE1 A:SF4701 2.7 14.0 1.0 FE4 A:SF4701 2.7 14.9 1.0 FE3 A:SF4701 2.7 14.7 1.0 CB A:CYS515 3.0 14.0 1.0 S2 A:SF4701 3.9 12.9 1.0 CD A:PRO569 3.9 12.5 1.0 CA A:CYS515 4.2 11.7 1.0 C A:CYS515 4.2 15.9 1.0 N A:LYS517 4.3 13.6 1.0 CG A:PRO569 4.4 12.3 1.0 O A:CYS515 4.5 15.4 1.0 N A:ARG516 4.5 13.9 1.0 SG A:CYS568 4.6 12.5 1.0 SG A:CYS518 4.7 14.0 1.0 CE1 A:PHE511 4.7 12.3 1.0 CB A:LYS517 4.7 12.6 1.0 SG A:CYS512 4.8 12.1 1.0 N A:CYS518 4.8 15.9 1.0 CD1 A:PHE511 4.9 12.7 1.0

Iron binding site 3 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:14.7 occ:1.00 FE3 A:SF4701 0.0 14.7 1.0 S1 A:SF4701 2.3 15.6 1.0 SG A:CYS568 2.3 12.5 1.0 S2 A:SF4701 2.3 12.9 1.0 S4 A:SF4701 2.3 14.2 1.0 FE4 A:SF4701 2.7 14.9 1.0 FE1 A:SF4701 2.7 14.0 1.0 FE2 A:SF4701 2.7 12.7 1.0 CB A:CYS568 3.3 13.2 1.0 CD A:PRO569 3.8 12.5 1.0 S3 A:SF4701 3.9 11.3 1.0 CA A:CYS568 3.9 13.9 1.0 CD1 A:LEU479 3.9 12.2 1.0 CD1 A:TRP570 4.4 10.5 1.0 N A:PRO569 4.5 13.9 1.0 C A:CYS568 4.6 14.7 1.0 SG A:CYS518 4.7 14.0 1.0 SG A:CYS512 4.8 12.1 1.0 SG A:CYS515 4.8 11.0 1.0 CG A:PRO569 5.0 12.3 1.0

Iron binding site 4 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:14.9 occ:1.00 FE4 A:SF4701 0.0 14.9 1.0 SG A:CYS512 2.3 12.1 1.0 S2 A:SF4701 2.3 12.9 1.0 S1 A:SF4701 2.3 15.6 1.0 S3 A:SF4701 2.3 11.3 1.0 FE3 A:SF4701 2.7 14.7 1.0 FE2 A:SF4701 2.7 12.7 1.0 FE1 A:SF4701 2.7 14.0 1.0 CB A:CYS512 3.5 14.6 1.0 CA A:CYS512 3.8 14.3 1.0 S4 A:SF4701 3.9 14.2 1.0 CB A:ARG473 4.2 10.1 1.0 N A:ARG473 4.2 14.1 1.0 CD1 A:LEU479 4.5 12.2 1.0 N A:CYS512 4.6 14.8 1.0 CB A:CYS515 4.6 14.0 1.0 CD1 A:LEU508 4.7 12.4 1.0 SG A:CYS515 4.7 11.0 1.0 CB A:SER472 4.8 10.8 1.0 SG A:CYS568 4.8 12.5 1.0 CA A:ARG473 4.8 10.5 1.0 SG A:CYS518 4.9 14.0 1.0 C A:CYS512 4.9 16.3 1.0 O A:CYS512 5.0 18.5 1.0 CD1 A:PHE511 5.0 12.7 1.0

Iron binding site 5 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:12.4 occ:1.00 FE1 A:SF4702 0.0 12.4 1.0 SG A:CYS548 2.3 10.0 1.0 S2 A:SF4702 2.3 12.4 1.0 S4 A:SF4702 2.3 10.5 1.0 S3 A:SF4702 2.3 18.8 1.0 FE3 A:SF4702 2.7 13.2 1.0 FE4 A:SF4702 2.7 15.2 1.0 FE2 A:SF4702 2.7 12.6 1.0 CB A:CYS548 3.4 11.8 1.0 S1 A:SF4702 3.9 17.7 1.0 CA A:CYS548 4.1 9.9 1.0 CD A:ARG552 4.2 12.4 1.0 CG A:ARG552 4.3 15.4 1.0 C42 A:B12703 4.5 7.1 1.0 N45 A:B12703 4.6 8.6 1.0 C41 A:B12703 4.7 7.0 1.0 O A:CYS548 4.7 15.8 1.0 C8 A:B12703 4.7 9.6 1.0 SG A:CYS522 4.7 15.0 1.0 C A:CYS548 4.7 13.6 1.0 SG A:CYS564 4.8 14.3 1.0 SG A:CYS561 4.9 15.0 1.0

Iron binding site 6 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:12.6 occ:1.00 FE2 A:SF4702 0.0 12.6 1.0 SG A:CYS561 2.3 15.0 1.0 S3 A:SF4702 2.3 18.8 1.0 S1 A:SF4702 2.3 17.7 1.0 S4 A:SF4702 2.3 10.5 1.0 FE4 A:SF4702 2.7 15.2 1.0 FE1 A:SF4702 2.7 12.4 1.0 FE3 A:SF4702 2.7 13.2 1.0 CB A:CYS561 3.2 15.5 1.0 S2 A:SF4702 3.9 12.4 1.0 N A:ARG563 4.1 11.1 1.0 C A:CYS561 4.1 18.9 1.0 N A:GLY562 4.2 19.0 1.0 CD A:PRO523 4.3 14.2 1.0 CA A:CYS561 4.3 15.2 1.0 O A:CYS561 4.6 14.0 1.0 CD2 A:TYR551 4.6 16.8 1.0 CA A:GLY562 4.6 11.6 1.0 CB A:ARG563 4.6 14.4 1.0 SG A:CYS564 4.7 14.3 1.0 CG A:ARG552 4.7 15.4 1.0 C A:GLY562 4.8 10.9 1.0 SG A:CYS522 4.8 15.0 1.0 SG A:CYS548 4.8 10.0 1.0 CE2 A:TYR551 4.8 16.7 1.0 N A:CYS564 4.9 13.3 1.0 CA A:ARG563 4.9 14.8 1.0

Iron binding site 7 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:13.2 occ:1.00 FE3 A:SF4702 0.0 13.2 1.0 SG A:CYS564 2.3 14.3 1.0 S1 A:SF4702 2.3 17.7 1.0 S2 A:SF4702 2.3 12.4 1.0 S4 A:SF4702 2.3 10.5 1.0 FE1 A:SF4702 2.7 12.4 1.0 FE4 A:SF4702 2.7 15.2 1.0 FE2 A:SF4702 2.7 12.6 1.0 CB A:CYS564 3.3 9.0 1.0 N A:CYS564 3.8 13.3 1.0 S3 A:SF4702 3.9 18.8 1.0 CA A:CYS564 4.2 10.3 1.0 C41 A:B12703 4.3 7.0 1.0 N45 A:B12703 4.4 8.6 1.0 N A:ARG563 4.6 11.1 1.0 CD1 A:ILE527 4.6 9.6 1.0 SG A:CYS561 4.6 15.0 1.0 C42 A:B12703 4.7 7.1 1.0 SG A:CYS548 4.8 10.0 1.0 SG A:CYS522 4.8 15.0 1.0 C A:GLY562 4.8 10.9 1.0 C8 A:B12703 4.8 9.6 1.0 CA A:GLY562 4.9 11.6 1.0 C43 A:B12703 5.0 10.6 1.0 C A:ARG563 5.0 14.3 1.0

Iron binding site 8 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:15.2 occ:1.00 FE4 A:SF4702 0.0 15.2 1.0 S1 A:SF4702 2.3 17.7 1.0 SG A:CYS522 2.3 15.0 1.0 S3 A:SF4702 2.3 18.8 1.0 S2 A:SF4702 2.3 12.4 1.0 FE1 A:SF4702 2.7 12.4 1.0 FE2 A:SF4702 2.7 12.6 1.0 FE3 A:SF4702 2.7 13.2 1.0 CB A:CYS522 3.3 15.8 1.0 S4 A:SF4702 3.9 10.5 1.0 CA A:CYS522 3.9 17.4 1.0 CD A:PRO523 4.1 14.2 1.0 SG A:CYS524 4.4 17.1 1.0 N A:PRO523 4.5 13.0 1.0 C A:CYS522 4.5 15.6 1.0 CB A:ALA526 4.6 8.6 1.0 SG A:CYS548 4.7 10.0 1.0 SG A:CYS564 4.7 14.3 1.0 SG A:CYS561 4.8 15.0 1.0 CG1 A:ILE527 4.8 8.7 1.0 CD1 A:ILE527 4.9 9.6 1.0 N A:CYS524 5.0 16.9 1.0

Iron binding site 9 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:15.2 occ:1.00 FE1 B:SF4701 0.0 15.2 1.0 SG B:CYS518 2.2 14.3 1.0 S3 B:SF4701 2.3 17.7 1.0 S4 B:SF4701 2.3 15.6 1.0 S2 B:SF4701 2.3 12.6 1.0 FE4 B:SF4701 2.7 18.0 1.0 FE2 B:SF4701 2.7 16.9 1.0 FE3 B:SF4701 2.7 16.9 1.0 CB B:CYS518 3.2 17.8 1.0 S1 B:SF4701 3.9 14.1 1.0 N B:CYS518 3.9 22.4 1.0 CB B:ARG473 4.0 14.2 1.0 CA B:CYS518 4.2 16.7 1.0 CG1 B:ILE474 4.3 14.2 1.0 CD B:ARG473 4.4 18.3 1.0 CG B:ARG473 4.5 14.2 1.0 N B:ILE474 4.6 16.7 1.0 SG B:CYS512 4.7 18.4 1.0 SG B:CYS515 4.8 15.6 1.0 CA B:ARG473 4.8 13.3 1.0 SG B:CYS568 4.8 19.8 1.0 N B:ARG473 4.9 14.9 1.0 N B:LYS517 4.9 18.3 1.0 C B:ARG473 4.9 13.9 1.0

Iron binding site 10 out of 24 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged in Complex with 3-Bromo-4-Hydroxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:16.9 occ:1.00 FE2 B:SF4701 0.0 16.9 1.0 S4 B:SF4701 2.3 15.6 1.0 S3 B:SF4701 2.3 17.7 1.0 SG B:CYS515 2.3 15.6 1.0 S1 B:SF4701 2.3 14.1 1.0 FE1 B:SF4701 2.7 15.2 1.0 FE3 B:SF4701 2.7 16.9 1.0 FE4 B:SF4701 2.7 18.0 1.0 CB B:CYS515 3.0 17.5 1.0 CD B:PRO569 3.9 13.8 1.0 S2 B:SF4701 3.9 12.6 1.0 CA B:CYS515 4.2 18.9 1.0 C B:CYS515 4.3 19.6 1.0 N B:LYS517 4.4 18.3 1.0 CG B:PRO569 4.4 13.0 1.0 N B:ARG516 4.4 20.9 1.0 SG B:CYS518 4.7 14.3 1.0 CE1 B:PHE511 4.7 17.9 1.0 SG B:CYS568 4.7 19.8 1.0 O B:CYS515 4.7 19.3 1.0 N B:CYS518 4.8 22.4 1.0 SG B:CYS512 4.8 18.4 1.0 CB B:LYS517 4.8 18.0 1.0 CA B:CYS512 4.8 17.9 1.0 CD1 B:PHE511 4.8 18.9 1.0

T.Halliwell, K.Fisher, K.A.P.Payne, S.E.J.Rigby, D.Leys. Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope. Microorganisms V. 8 2020.
ISSN: ISSN 2076-2607
PubMed: 32887524
DOI: 10.3390/MICROORGANISMS8091344