Iron in PDB 4qdf: Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous

The structure of Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous, PDB code: 4qdf was solved by J.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.42 / 2.43
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	273.680, 273.680, 273.680, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.4

The binding sites of Iron atom in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous (pdb code 4qdf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous, PDB code: 4qdf:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


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 Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:31.7 occ:1.00 FE1 A:FES401 0.0 31.7 1.0 ND1 A:HIS75 2.1 26.5 1.0 S2 A:FES401 2.2 32.3 1.0 S1 A:FES401 2.2 32.4 1.0 ND1 A:HIS95 2.3 30.7 1.0 FE2 A:FES401 2.9 30.7 1.0 CE1 A:HIS75 3.0 27.0 1.0 CG A:HIS95 3.1 30.8 1.0 CG A:HIS75 3.2 27.9 1.0 CB A:HIS95 3.3 32.0 1.0 CE1 A:HIS95 3.3 30.2 1.0 CB A:HIS75 3.5 30.9 1.0 N A:HIS95 3.7 30.5 1.0 CA A:HIS95 4.1 32.6 1.0 NE2 A:HIS75 4.2 25.9 1.0 CB A:PHE94 4.2 28.1 1.0 N A:MET76 4.2 29.4 1.0 CD2 A:HIS75 4.3 28.2 1.0 CD2 A:HIS95 4.3 29.9 1.0 NE2 A:HIS95 4.4 29.4 1.0 SG A:CYS92 4.4 30.2 1.0 CD2 A:PHE94 4.5 29.9 1.0 SG A:CYS73 4.5 32.9 1.0 NE1 A:TRP97 4.5 28.8 1.0 CG A:PHE94 4.5 27.5 1.0 C A:PHE94 4.5 30.7 1.0 CD1 A:TRP97 4.6 28.3 1.0 CB A:MET76 4.6 32.5 1.0 CA A:HIS75 4.8 30.9 1.0 C A:HIS95 4.8 33.9 1.0 CE2 A:TRP97 4.8 27.0 1.0 CG A:MET76 4.9 34.1 1.0 CG A:TRP97 4.9 28.5 1.0 C A:HIS75 4.9 29.6 1.0 CA A:PHE94 4.9 29.4 1.0 CA A:MET76 5.0 31.2 1.0

Iron binding site 2 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


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 Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:30.7 occ:1.00 FE2 A:FES401 0.0 30.7 1.0 S1 A:FES401 2.2 32.4 1.0 S2 A:FES401 2.2 32.3 1.0 SG A:CYS73 2.2 32.9 1.0 SG A:CYS92 2.3 30.2 1.0 FE1 A:FES401 2.9 31.7 1.0 CB A:CYS73 2.9 33.9 1.0 CB A:CYS92 3.1 30.1 1.0 CB A:HIS75 4.1 30.9 1.0 N A:GLY78 4.4 32.5 1.0 CA A:CYS73 4.4 33.0 1.0 ND1 A:HIS75 4.4 26.5 1.0 CB A:PHE94 4.5 28.1 1.0 CA A:GLY78 4.5 30.0 1.0 CA A:CYS92 4.5 29.8 1.0 N A:HIS95 4.6 30.5 1.0 N A:MET76 4.7 29.4 1.0 CG A:HIS75 4.8 27.9 1.0 ND1 A:HIS95 4.8 30.7 1.0 C A:CYS73 4.9 31.6 1.0 CD2 A:LEU80 4.9 30.4 1.0 N A:HIS75 4.9 31.3 1.0 CB A:TRP97 5.0 28.8 1.0 O A:GLY78 5.0 31.9 1.0

Iron binding site 3 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


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 Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:33.6 occ:1.00 O A:HOH602 1.9 38.3 1.0 NE2 A:HIS187 2.1 27.6 1.0 NE2 A:HIS192 2.1 43.9 1.0 OD2 A:ASP311 2.2 36.2 1.0 OD1 A:ASP311 2.5 30.6 1.0 O A:HOH621 2.5 54.6 1.0 CG A:ASP311 2.7 32.5 1.0 CD2 A:HIS192 3.1 42.4 1.0 CD2 A:HIS187 3.1 28.6 1.0 CE1 A:HIS187 3.1 29.4 1.0 CE1 A:HIS192 3.1 45.3 1.0 OD1 A:ASN181 3.8 46.7 1.0 O A:HOH562 4.1 47.2 1.0 CB A:ASP311 4.2 32.1 1.0 CG A:HIS192 4.2 40.5 1.0 ND1 A:HIS187 4.2 31.0 1.0 ND1 A:HIS192 4.2 46.1 1.0 CG A:HIS187 4.2 29.2 1.0 O A:HOH620 4.3 52.4 1.0 O A:HOH601 4.5 53.3 1.0 CE1 A:PHE188 4.7 31.1 1.0 CZ A:PHE188 4.8 31.6 1.0 OH A:TYR226 4.9 50.7 1.0 CG A:ASN181 5.0 40.7 1.0

Iron binding site 4 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


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 Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:59.8 occ:1.00 O B:HOH533 1.9 45.7 1.0 CE1 B:HIS181 2.2 39.1 1.0 NE2 B:HIS186 2.3 46.2 1.0 OD1 B:ASP305 2.4 54.9 1.0 OD2 B:ASP305 2.4 54.9 1.0 CG B:ASP305 2.7 53.0 1.0 CD2 B:HIS186 3.1 45.1 1.0 ND1 B:HIS181 3.2 42.7 1.0 NE2 B:HIS181 3.2 39.9 1.0 CE1 B:HIS186 3.5 46.3 1.0 OD1 B:ASN175 3.9 49.3 1.0 CCJ B:30Q403 4.0 90.8 1.0 O B:HOH529 4.0 46.0 1.0 CBH B:30Q403 4.1 90.9 1.0 CBG B:30Q403 4.1 88.4 1.0 CAU B:30Q403 4.1 84.6 1.0 CB B:ASP305 4.2 50.2 1.0 CG B:HIS186 4.3 45.0 1.0 CG B:HIS181 4.4 41.7 1.0 CD2 B:HIS181 4.4 42.3 1.0 ND1 B:HIS186 4.5 43.3 1.0 CAT B:30Q403 4.5 80.7 1.0 CCP B:30Q403 4.6 84.9 1.0 CG B:ASN175 4.9 45.9 1.0 CZ B:PHE182 5.0 36.5 1.0

Iron binding site 5 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:39.0 occ:1.00 FE1 B:FES402 0.0 39.0 1.0 ND1 B:HIS70 2.0 34.8 1.0 ND1 B:HIS90 2.1 43.6 1.0 S2 B:FES402 2.2 40.5 1.0 S1 B:FES402 2.2 37.6 1.0 CE1 B:HIS70 2.9 36.8 1.0 FE2 B:FES402 3.0 35.5 1.0 CE1 B:HIS90 3.0 42.2 1.0 CG B:HIS70 3.0 37.9 1.0 CG B:HIS90 3.1 42.9 1.0 CB B:HIS70 3.4 43.4 1.0 CB B:HIS90 3.5 39.6 1.0 N B:HIS90 3.9 40.1 1.0 NE2 B:HIS70 4.0 35.9 1.0 CD2 B:HIS70 4.1 34.8 1.0 NE2 B:HIS90 4.1 42.7 1.0 CB B:PHE89 4.2 36.1 1.0 CD2 B:HIS90 4.2 43.6 1.0 N B:MET71 4.2 38.5 1.0 CA B:HIS90 4.2 40.0 1.0 SG B:CYS68 4.3 40.5 1.0 NE1 B:TRP92 4.4 34.9 1.0 CD2 B:PHE89 4.5 36.4 1.0 SG B:CYS87 4.5 35.1 1.0 CD1 B:TRP92 4.5 34.9 1.0 CG B:PHE89 4.6 34.9 1.0 CE2 B:TRP92 4.7 31.9 1.0 CB B:MET71 4.7 43.7 1.0 CA B:HIS70 4.7 42.5 1.0 C B:PHE89 4.7 39.5 1.0 C B:HIS70 4.9 39.7 1.0 CG B:TRP92 4.9 35.3 1.0 CD2 B:TRP92 5.0 33.0 1.0 C B:HIS90 5.0 41.9 1.0 CG B:MET71 5.0 41.9 1.0

Iron binding site 6 out of 6 in the Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Apo KSHA5 and KSHA1 in Complex with 1,4-30Q-Coa From R. Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:35.5 occ:1.00 FE2 B:FES402 0.0 35.5 1.0 SG B:CYS87 2.2 35.1 1.0 SG B:CYS68 2.2 40.5 1.0 S1 B:FES402 2.2 37.6 1.0 S2 B:FES402 2.2 40.5 1.0 CB B:CYS68 2.8 42.9 1.0 CB B:CYS87 2.9 35.8 1.0 FE1 B:FES402 3.0 39.0 1.0 CB B:HIS70 4.2 43.4 1.0 CB B:PHE89 4.3 36.1 1.0 CA B:CYS68 4.3 40.6 1.0 N B:GLY73 4.4 39.0 1.0 CA B:CYS87 4.4 37.2 1.0 CA B:GLY73 4.4 37.0 1.0 ND1 B:HIS70 4.5 34.8 1.0 N B:HIS90 4.6 40.1 1.0 ND1 B:HIS90 4.6 43.6 1.0 CD2 B:LEU75 4.8 36.0 1.0 CG B:HIS70 4.9 37.9 1.0 N B:PHE89 4.9 35.2 1.0 C B:CYS68 4.9 38.2 1.0 NE1 B:TRP94 5.0 33.8 1.0 N B:MET71 5.0 38.5 1.0

J.S.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis. Substrate Specificities and Conformational Flexibility of 3-Ketosteroid 9 Alpha-Hydroxylases. J.Biol.Chem. V. 289 25523 2014.
ISSN: ISSN 0021-9258
PubMed: 25049233
DOI: 10.1074/JBC.M114.575886