Iron in PDB 6qkx: 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex)

The structure of 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex), PDB code: 6qkx was solved by K.Kayastha, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.42 / 2.40
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	176.860, 176.860, 49.220, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 27.4

The binding sites of Iron atom in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex) (pdb code 6qkx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex), PDB code: 6qkx:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:77.5 occ:1.00 FE1 A:SF4801 0.0 77.5 1.0 S3 A:SF4801 2.3 67.4 1.0 S4 A:SF4801 2.3 78.0 1.0 S2 A:SF4801 2.3 65.1 0.8 SG A:CYS374 2.6 70.3 1.0 FE4 A:SF4801 2.7 76.2 0.8 FE2 A:SF4801 2.7 76.5 1.0 FE3 A:SF4801 2.7 65.3 0.8 CB A:CYS374 3.2 70.1 1.0 N A:CYS374 3.7 70.6 1.0 S1 A:SF4801 3.9 67.8 0.8 CA A:CYS374 4.1 65.3 1.0 CG A:ARG344 4.4 75.1 1.0 N A:ASN371 4.5 79.5 1.0 CD A:ARG344 4.5 73.4 1.0 CA A:ASN371 4.6 79.8 1.0 C A:GLY373 4.7 71.9 1.0 N A:GLY373 4.7 86.7 1.0 CB A:ARG344 4.7 75.9 1.0 SG A:CYS370 4.8 81.6 1.0 N A:GLN372 4.9 88.7 1.0 CA A:GLY373 5.0 82.3 1.0 SG A:CYS367 5.0 84.7 1.0

Iron binding site 2 out of 4 in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:76.5 occ:1.00 FE2 A:SF4801 0.0 76.5 1.0 S4 A:SF4801 2.3 78.0 1.0 S1 A:SF4801 2.3 67.8 0.8 S3 A:SF4801 2.3 67.4 1.0 SG A:CYS386 2.6 77.4 1.0 FE1 A:SF4801 2.7 77.5 1.0 FE3 A:SF4801 2.7 65.3 0.8 FE4 A:SF4801 2.7 76.2 0.8 N A:MET387 3.6 85.0 1.0 CB A:CYS386 3.7 78.4 1.0 CA A:CYS386 3.9 83.7 1.0 S2 A:SF4801 3.9 65.1 0.8 C A:CYS386 4.2 83.7 1.0 CG2 A:VAL388 4.4 78.2 1.0 N A:VAL388 4.5 83.4 1.0 CB A:ALA348 4.6 89.5 1.0 CB A:MET387 4.6 88.8 1.0 CA A:MET387 4.6 85.8 1.0 CG2 A:ILE347 4.7 69.8 1.0 CA A:ALA348 4.8 86.6 1.0 SG A:CYS370 4.9 81.6 1.0 N A:ALA348 4.9 76.8 1.0

Iron binding site 3 out of 4 in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:65.3 occ:0.80 FE3 A:SF4801 0.0 65.3 0.8 S4 A:SF4801 2.3 78.0 1.0 S2 A:SF4801 2.3 65.1 0.8 S1 A:SF4801 2.3 67.8 0.8 SG A:CYS367 2.5 84.7 1.0 FE1 A:SF4801 2.7 77.5 1.0 FE4 A:SF4801 2.7 76.2 0.8 FE2 A:SF4801 2.7 76.5 1.0 CB A:CYS367 3.5 85.0 1.0 S3 A:SF4801 3.9 67.4 1.0 CB A:ARG344 3.9 75.9 1.0 CA A:CYS367 3.9 86.0 1.0 N A:ALA369 4.1 81.8 1.0 N A:THR368 4.2 89.4 1.0 CG A:ARG344 4.4 75.1 1.0 C A:CYS367 4.4 87.5 1.0 CD A:ARG344 4.5 73.4 1.0 CA A:ALA369 4.5 80.3 1.0 O A:ARG344 4.5 72.3 1.0 CA A:ARG344 4.7 75.3 1.0 N A:CYS370 4.7 81.5 1.0 C A:ARG344 4.8 70.1 1.0 SG A:CYS374 4.8 70.3 1.0 CB A:ALA348 4.8 89.5 1.0

Iron binding site 4 out of 4 in the 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 2-Naphthoyl-Coa Reductase-Dihydronaphthoyl-Coa Complex(Ncr-Dhncoa Co- Crystallized Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:76.2 occ:0.80 FE4 A:SF4801 0.0 76.2 0.8 S2 A:SF4801 2.3 65.1 0.8 S3 A:SF4801 2.3 67.4 1.0 S1 A:SF4801 2.3 67.8 0.8 SG A:CYS370 2.6 81.6 1.0 FE1 A:SF4801 2.7 77.5 1.0 FE3 A:SF4801 2.7 65.3 0.8 FE2 A:SF4801 2.7 76.5 1.0 N A:CYS370 3.4 81.5 1.0 CB A:CYS370 3.7 83.2 1.0 N A:ASN371 3.7 79.5 1.0 S4 A:SF4801 3.9 78.0 1.0 CA A:CYS370 3.9 81.6 1.0 C A:CYS370 4.2 79.4 1.0 CB A:MET387 4.2 88.8 1.0 OG1 A:THR368 4.3 88.8 1.0 N A:ALA369 4.4 81.8 1.0 C A:ALA369 4.4 79.5 1.0 N A:GLN372 4.5 88.7 1.0 N A:MET387 4.6 85.0 1.0 CA A:ASN371 4.6 79.8 1.0 CA A:ALA369 4.7 80.3 1.0 CE A:MET387 4.7 92.9 1.0 SG A:CYS374 4.8 70.3 1.0 SG A:CYS367 4.9 84.7 1.0 N A:GLY373 4.9 86.7 1.0

M.Willistein, D.F.Bechtel, C.S.Muller, U.Demmer, L.Heimann, K.Kayastha, V.Schunemann, A.J.Pierik, G.M.Ullmann, U.Ermler, M.Boll. Low Potential Enzymatic Hydride Transfer Via Highly Cooperative and Inversely Functionalized Flavin Cofactors. Nat Commun V. 10 2074 2019.
ISSN: ESSN 2041-1723
PubMed: 31061390
DOI: 10.1038/S41467-019-10078-3