Iron in PDB 3b99: Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605

All present enzymatic activity of Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605:
5.3.99.4;

The structure of Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605, PDB code: 3b99 was solved by Y.-C.Li, C.-W.Chiang, H.-C.Yeh, P.-Y.Hsu, F.G.Whitby, L.-H.Wang, N.-L.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.75 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.470, 88.044, 190.142, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 29.2

The binding sites of Iron atom in the Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605 (pdb code 3b99). 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 Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605, PDB code: 3b99:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605


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 Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:13.7 occ:1.00 FE A:HEM600 0.0 13.7 1.0 NB A:HEM600 2.0 10.3 1.0 NA A:HEM600 2.0 10.5 1.0 NC A:HEM600 2.1 10.2 1.0 ND A:HEM600 2.1 8.2 1.0 NAS A:U51700 2.3 17.5 1.0 SG A:CYS421 2.3 13.2 1.0 C1A A:HEM600 3.0 11.2 1.0 C4B A:HEM600 3.1 11.8 1.0 C4A A:HEM600 3.1 11.1 1.0 C1B A:HEM600 3.1 11.8 1.0 C1C A:HEM600 3.1 9.2 1.0 C4D A:HEM600 3.1 9.5 1.0 C1D A:HEM600 3.1 10.9 1.0 C4C A:HEM600 3.1 10.2 1.0 NAT A:U51700 3.1 17.3 1.0 CB A:CYS421 3.3 15.6 1.0 CAA A:U51700 3.4 17.7 1.0 CHA A:HEM600 3.4 9.2 1.0 CHC A:HEM600 3.4 9.8 1.0 CHB A:HEM600 3.4 11.0 1.0 CHD A:HEM600 3.5 8.6 1.0 CAE A:U51700 3.9 18.2 1.0 C2A A:HEM600 4.3 11.8 1.0 C3A A:HEM600 4.3 11.4 1.0 C3B A:HEM600 4.3 11.3 1.0 C2B A:HEM600 4.3 11.3 1.0 C2C A:HEM600 4.3 10.5 1.0 C3C A:HEM600 4.3 10.6 1.0 C3D A:HEM600 4.3 11.2 1.0 C2D A:HEM600 4.3 10.4 1.0 CA A:CYS421 4.4 16.4 1.0 CAC A:U51700 4.4 17.5 1.0 CAB A:U51700 4.5 16.9 1.0 CAD A:U51700 4.6 17.8 1.0 CAF A:U51700 4.6 17.8 1.0 ND2 A:ASN277 4.9 17.6 1.0 O A:HOH724 4.9 17.6 1.0 N A:GLY423 5.0 15.5 1.0 C A:CYS421 5.0 17.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605


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 Zebrafish Prostacyclin Synthase (Cytochrome P450 8A1) in Complex with Substrate Analog U51605 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:17.5 occ:1.00 FE B:HEM600 0.0 17.5 1.0 NAS B:U51700 1.9 24.3 1.0 NA B:HEM600 2.0 15.7 1.0 NB B:HEM600 2.0 14.9 1.0 ND B:HEM600 2.1 14.4 1.0 NC B:HEM600 2.1 17.2 1.0 SG B:CYS421 2.3 20.9 1.0 CAA B:U51700 2.8 26.9 1.0 NAT B:U51700 2.9 25.2 1.0 C4A B:HEM600 3.0 17.0 1.0 C1B B:HEM600 3.0 16.9 1.0 C1A B:HEM600 3.0 16.5 1.0 C4D B:HEM600 3.1 16.8 1.0 C1D B:HEM600 3.1 16.9 1.0 C4C B:HEM600 3.1 17.4 1.0 C4B B:HEM600 3.1 15.4 1.0 C1C B:HEM600 3.1 17.6 1.0 CHB B:HEM600 3.3 17.0 1.0 CHA B:HEM600 3.4 16.6 1.0 CHD B:HEM600 3.4 18.0 1.0 CB B:CYS421 3.5 17.6 1.0 CHC B:HEM600 3.5 18.0 1.0 CAE B:U51700 3.7 27.2 1.0 CAB B:U51700 3.8 25.1 1.0 CAC B:U51700 4.1 26.6 1.0 C3A B:HEM600 4.2 17.2 1.0 C2A B:HEM600 4.2 16.7 1.0 C2B B:HEM600 4.3 15.9 1.0 C2D B:HEM600 4.3 17.1 1.0 C3C B:HEM600 4.3 17.9 1.0 C3D B:HEM600 4.3 18.3 1.0 C3B B:HEM600 4.3 15.4 1.0 C2C B:HEM600 4.3 18.4 1.0 CA B:CYS421 4.4 19.7 1.0 CAD B:U51700 4.5 26.5 1.0 CAF B:U51700 4.8 25.7 1.0 CAG B:U51700 4.9 29.1 1.0

Y.-C.Li, C.-W.Chiang, H.-C.Yeh, P.-Y.Hsu, F.G.Whitby, L.-H.Wang, N.-L.Chan. Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal A Ligand-Specific Heme Conformation Change J.Biol.Chem. V. 283 2917 2008.
ISSN: ISSN 0021-9258
PubMed: 18032380
DOI: 10.1074/JBC.M707470200