Iron in PDB 6xai: Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro)

The structure of Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro), PDB code: 6xai was solved by V.V.Shende, Y.Khatri, S.A.Newmister, J.N.Sanders, P.Lindovska, F.Yu, T.J.Doyon, J.Kim, M.Movassaghi, K.N.Houk, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.30 / 1.49
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.122, 56.285, 58.779, 91.13, 92.93, 101
R / Rfree (%)	16.7 / 21.2

The binding sites of Iron atom in the Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro) (pdb code 6xai). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro), PDB code: 6xai:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro)


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 Nzeb in Complex with Cyclo-(L-Trp-L-Pro) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:14.3 occ:1.00 FE A:HEM801 0.0 14.3 1.0 NC A:HEM801 2.0 13.2 1.0 ND A:HEM801 2.1 13.0 1.0 NB A:HEM801 2.1 14.6 1.0 NA A:HEM801 2.1 12.9 1.0 SG A:CYS351 2.3 15.3 1.0 C1C A:HEM801 3.1 13.9 1.0 C4B A:HEM801 3.1 14.9 1.0 C4D A:HEM801 3.1 13.1 1.0 C4A A:HEM801 3.1 12.9 1.0 C1A A:HEM801 3.1 12.9 1.0 C4C A:HEM801 3.1 13.8 1.0 C1D A:HEM801 3.1 12.6 1.0 C1B A:HEM801 3.1 14.1 1.0 O A:HOH987 3.2 20.6 1.0 CB A:CYS351 3.4 13.6 1.0 CHC A:HEM801 3.4 15.1 1.0 CHA A:HEM801 3.4 14.2 1.0 CHD A:HEM801 3.5 13.1 1.0 CHB A:HEM801 3.5 13.1 1.0 CA A:CYS351 4.1 13.9 1.0 C3A A:HEM801 4.3 13.1 1.0 C2C A:HEM801 4.3 15.9 1.0 C3D A:HEM801 4.3 14.5 1.0 C3C A:HEM801 4.3 15.7 1.0 C2A A:HEM801 4.3 11.9 1.0 C2D A:HEM801 4.3 13.2 1.0 C3B A:HEM801 4.3 13.7 1.0 C2B A:HEM801 4.3 14.9 1.0 O A:ALA240 4.4 15.0 1.0 N A:GLY353 4.7 16.1 1.0 C A:CYS351 4.7 14.8 1.0 CZ3 A:QRP802 4.9 14.8 1.0 CD A:PRO352 4.9 13.8 1.0 N A:PRO352 5.0 14.1 1.0 CH2 A:QRP802 5.0 14.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro)


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 Nzeb in Complex with Cyclo-(L-Trp-L-Pro) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:18.1 occ:1.00 FE B:HEM501 0.0 18.1 1.0 NC B:HEM501 2.0 16.7 1.0 NB B:HEM501 2.0 18.1 1.0 NA B:HEM501 2.1 18.4 1.0 ND B:HEM501 2.1 17.5 1.0 SG B:CYS351 2.3 18.2 1.0 O B:HOH732 2.9 22.9 1.0 C4B B:HEM501 3.0 18.2 1.0 C1C B:HEM501 3.0 16.9 1.0 C4C B:HEM501 3.1 16.8 1.0 C1B B:HEM501 3.1 18.7 1.0 C4A B:HEM501 3.1 17.1 1.0 C1D B:HEM501 3.1 17.4 1.0 C1A B:HEM501 3.1 17.1 1.0 C4D B:HEM501 3.1 16.2 1.0 CB B:CYS351 3.3 18.3 1.0 CHC B:HEM501 3.4 17.3 1.0 CHB B:HEM501 3.5 18.6 1.0 CHD B:HEM501 3.5 17.4 1.0 CHA B:HEM501 3.5 16.2 1.0 CA B:CYS351 4.1 17.9 1.0 O B:ALA240 4.2 20.5 1.0 C3B B:HEM501 4.3 19.2 1.0 C2C B:HEM501 4.3 18.5 1.0 C2B B:HEM501 4.3 19.0 1.0 C3C B:HEM501 4.3 18.6 1.0 C2D B:HEM501 4.3 17.8 1.0 C3A B:HEM501 4.3 17.6 1.0 C3D B:HEM501 4.3 16.8 1.0 C2A B:HEM501 4.3 16.6 1.0 N B:GLY353 4.7 16.6 1.0 C B:CYS351 4.7 18.1 1.0 CD B:PRO352 4.9 19.1 1.0 N B:PRO352 4.9 17.6 1.0 CZ3 B:QRP502 5.0 18.5 1.0

V.V.Shende, Y.Khatri, S.A.Newmister, J.N.Sanders, P.Lindovska, F.Yu, T.J.Doyon, J.Kim, M.Movassaghi, K.N.Houk, D.H.Sherman. Crystal Structure of Nzeb in Complex with Cyclo-(L-Trp-L-Pro) To Be Published.