Iron in PDB 8cgs: Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion

All present enzymatic activity of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion:
1.20.9.1;

The structure of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion, PDB code: 8cgs was solved by F.Engrola, M.A.S.Correia, M.J.Romao, T.Santos-Silva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	116.27 / 1.84
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	90.378, 109.21, 117.342, 97.71, 90.06, 96.28
R / Rfree (%)	15.4 / 18.9

The structure of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion also contains other interesting chemical elements:

Chlorine	(Cl)	5 atoms
Sodium	(Na)	1 atom
Molybdenum	(Mo)	4 atoms
Antimony	(Sb)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Iron atom in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion (pdb code 8cgs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 20 binding sites of Iron where determined in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion, PDB code: 8cgs:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe5005 b:12.7 occ:1.00 FE1 A:F3S5005 0.0 12.7 1.0 S2 A:F3S5005 2.2 13.2 1.0 S1 A:F3S5005 2.2 10.4 1.0 S3 A:F3S5005 2.3 13.0 1.0 SG A:CYS21 2.3 14.5 1.0 FE3 A:F3S5005 2.7 12.0 1.0 FE4 A:F3S5005 2.7 13.0 1.0 CB A:CYS21 3.2 14.8 1.0 S4 A:F3S5005 3.8 13.9 1.0 OG A:SER99 3.9 11.7 1.0 CA A:GLY102 4.0 14.0 1.0 N A:GLY102 4.1 14.7 1.0 N A:CYS24 4.4 13.2 1.0 CB A:PHE23 4.6 12.0 1.0 CA A:CYS21 4.6 13.6 1.0 SG A:CYS28 4.7 14.2 1.0 SG A:CYS24 4.7 15.2 1.0 OH A:TYR30 4.8 12.2 1.0 CB A:SER99 4.8 11.1 1.0 CB A:CYS28 4.9 13.2 1.0 N A:PHE23 5.0 13.0 1.0 CE1 A:TYR30 5.0 11.9 1.0

Iron binding site 2 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe5005 b:12.0 occ:1.00 FE3 A:F3S5005 0.0 12.0 1.0 S4 A:F3S5005 2.1 13.9 1.0 S3 A:F3S5005 2.2 13.0 1.0 S1 A:F3S5005 2.3 10.4 1.0 SG A:CYS28 2.4 14.2 1.0 FE4 A:F3S5005 2.6 13.0 1.0 FE1 A:F3S5005 2.7 12.7 1.0 CB A:CYS28 3.4 13.2 1.0 ND2 A:ASN241 3.6 13.1 1.0 S2 A:F3S5005 3.8 13.2 1.0 N A:CYS28 4.1 10.7 1.0 CB A:ASN241 4.2 12.2 1.0 CG A:ASN241 4.2 12.5 1.0 CA A:CYS28 4.3 11.8 1.0 CB A:VAL26 4.4 12.7 1.0 OG A:SER99 4.4 11.7 1.0 CG1 A:VAL26 4.5 12.0 1.0 CB A:SER99 4.6 11.1 1.0 SG A:CYS24 4.6 15.2 1.0 N A:SER99 4.7 11.5 1.0 CB A:CYS21 4.7 14.8 1.0 SG A:CYS21 4.7 14.5 1.0 N A:GLY27 4.8 11.9 1.0 N A:ASN241 5.0 12.3 1.0

Iron binding site 3 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe5005 b:13.0 occ:1.00 FE4 A:F3S5005 0.0 13.0 1.0 S3 A:F3S5005 2.2 13.0 1.0 SG A:CYS24 2.2 15.2 1.0 S4 A:F3S5005 2.2 13.9 1.0 S2 A:F3S5005 2.3 13.2 1.0 FE3 A:F3S5005 2.6 12.0 1.0 FE1 A:F3S5005 2.7 12.7 1.0 CB A:CYS24 3.4 14.6 1.0 NH2 A:ARG101 3.8 19.7 1.0 N A:CYS24 3.9 13.2 1.0 CA A:CYS24 3.9 13.3 1.0 S1 A:F3S5005 4.0 10.4 1.0 O A:CYS24 4.1 13.8 1.0 CB A:VAL26 4.1 12.7 1.0 C A:CYS24 4.2 14.1 1.0 CG2 A:VAL26 4.4 12.0 1.0 OG A:SER99 4.5 11.7 1.0 N A:VAL26 4.6 12.2 1.0 SG A:CYS28 4.7 14.2 1.0 SG A:CYS21 4.8 14.5 1.0 N A:GLY27 4.8 11.9 1.0 CZ A:ARG101 4.8 18.4 1.0 NE A:ARG101 4.8 16.7 1.0 CA A:VAL26 4.8 12.2 1.0

Iron binding site 4 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.9 occ:1.00 FE1 B:FES201 0.0 18.9 1.0 S1 B:FES201 2.2 18.1 1.0 S2 B:FES201 2.3 17.1 1.0 SG B:CYS78 2.3 18.2 1.0 SG B:CYS60 2.3 14.8 1.0 FE2 B:FES201 2.7 18.6 1.0 CB B:CYS60 3.1 13.2 1.0 CB B:CYS78 3.2 19.1 1.0 CB B:HIS62 3.9 17.3 1.0 CB B:CYS80 4.3 20.4 0.3 N B:HIS81 4.4 16.8 1.0 CD2 B:HIS62 4.4 16.7 1.0 CB B:CYS80 4.5 21.3 0.7 N B:MET63 4.5 14.6 1.0 CA B:CYS78 4.5 17.9 1.0 CG B:HIS62 4.6 16.6 1.0 CB B:CYS65 4.6 19.8 1.0 CB B:THR83 4.6 15.3 1.0 CA B:CYS60 4.6 15.8 1.0 ND1 B:HIS81 4.6 16.8 1.0 OG1 B:THR83 4.6 15.1 1.0 N B:CYS65 4.8 18.1 1.0 C B:CYS78 4.9 20.2 1.0 O B:CYS78 4.9 21.1 1.0 CA B:HIS62 4.9 16.1 1.0 N B:CYS80 5.0 20.1 1.0 O B:CYS65 5.0 16.6 1.0 N B:HIS62 5.0 16.7 1.0

Iron binding site 5 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.6 occ:1.00 FE2 B:FES201 0.0 18.6 1.0 S2 B:FES201 2.2 17.1 1.0 CD2 B:HIS62 2.2 16.7 1.0 S1 B:FES201 2.3 18.1 1.0 ND1 B:HIS81 2.3 16.8 1.0 FE1 B:FES201 2.7 18.9 1.0 CG B:HIS62 3.0 16.6 1.0 CG B:HIS81 3.2 16.4 1.0 CE1 B:HIS81 3.2 16.1 1.0 NE2 B:HIS62 3.3 18.1 1.0 CB B:HIS62 3.4 17.3 1.0 CB B:HIS81 3.5 15.8 1.0 N B:HIS81 3.7 16.8 1.0 CA B:HIS81 4.1 16.8 1.0 N B:MET63 4.1 14.6 1.0 ND1 B:HIS62 4.3 18.5 1.0 CB B:CYS80 4.3 20.4 0.3 CB B:CYS80 4.3 21.3 0.7 NE2 B:HIS81 4.4 15.9 1.0 CD2 B:HIS81 4.4 16.2 1.0 SG B:CYS60 4.4 14.8 1.0 CE1 B:HIS62 4.4 16.5 1.0 CG B:MET63 4.4 14.7 1.0 CB B:MET63 4.4 14.3 1.0 SG B:CYS78 4.5 18.2 1.0 C B:CYS80 4.6 18.3 1.0 CA B:HIS62 4.6 16.1 1.0 SD B:MET63 4.7 17.4 1.0 C B:HIS62 4.7 16.0 1.0 C B:HIS81 4.8 16.5 1.0 CA B:MET63 4.8 14.2 1.0 OG1 B:THR83 4.9 15.1 1.0 SG B:CYS80 4.9 21.4 0.7 CA B:CYS80 5.0 19.6 0.3

Iron binding site 6 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


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 Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe5105 b:13.2 occ:1.00 FE1 C:F3S5105 0.0 13.2 1.0 S1 C:F3S5105 2.2 12.2 1.0 S2 C:F3S5105 2.2 15.0 1.0 S3 C:F3S5105 2.3 13.3 1.0 SG C:CYS21 2.3 14.1 1.0 FE3 C:F3S5105 2.6 13.2 1.0 FE4 C:F3S5105 2.8 12.3 1.0 CB C:CYS21 3.2 12.7 1.0 S4 C:F3S5105 3.8 14.6 1.0 OG C:SER99 3.9 12.0 1.0 CA C:GLY102 4.0 13.3 1.0 N C:GLY102 4.0 13.3 1.0 N C:CYS24 4.4 13.0 1.0 CB C:PHE23 4.7 12.4 1.0 SG C:CYS28 4.7 13.5 1.0 CA C:CYS21 4.7 12.2 1.0 SG C:CYS24 4.7 13.5 1.0 CB C:SER99 4.8 11.4 1.0 OH C:TYR30 4.8 14.8 1.0 CB C:CYS28 4.8 12.0 1.0 N C:PHE23 4.9 12.2 1.0

Iron binding site 7 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe5105 b:13.2 occ:1.00 FE3 C:F3S5105 0.0 13.2 1.0 S4 C:F3S5105 2.2 14.6 1.0 S3 C:F3S5105 2.2 13.3 1.0 SG C:CYS28 2.3 13.5 1.0 S1 C:F3S5105 2.3 12.2 1.0 FE4 C:F3S5105 2.6 12.3 1.0 FE1 C:F3S5105 2.6 13.2 1.0 CB C:CYS28 3.3 12.0 1.0 ND2 C:ASN241 3.7 14.2 1.0 S2 C:F3S5105 3.9 15.0 1.0 N C:CYS28 4.0 11.2 1.0 CG C:ASN241 4.3 15.0 1.0 CA C:CYS28 4.3 12.2 1.0 CB C:ASN241 4.3 14.9 1.0 CB C:VAL26 4.4 13.9 1.0 OG C:SER99 4.4 12.0 1.0 CG1 C:VAL26 4.5 14.3 1.0 CB C:SER99 4.5 11.4 1.0 SG C:CYS21 4.6 14.1 1.0 CB C:CYS21 4.6 12.7 1.0 SG C:CYS24 4.7 13.5 1.0 N C:SER99 4.7 11.7 1.0 N C:GLY27 4.8 12.6 1.0

Iron binding site 8 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe5105 b:12.3 occ:1.00 FE4 C:F3S5105 0.0 12.3 1.0 S3 C:F3S5105 2.2 13.3 1.0 S4 C:F3S5105 2.2 14.6 1.0 SG C:CYS24 2.2 13.5 1.0 S2 C:F3S5105 2.3 15.0 1.0 FE3 C:F3S5105 2.6 13.2 1.0 FE1 C:F3S5105 2.8 13.2 1.0 CB C:CYS24 3.5 14.3 1.0 NH2 C:ARG101 3.8 17.7 1.0 N C:CYS24 3.9 13.0 1.0 S1 C:F3S5105 4.0 12.2 1.0 CA C:CYS24 4.0 13.4 1.0 CB C:VAL26 4.1 13.9 1.0 O C:CYS24 4.2 13.1 1.0 C C:CYS24 4.3 13.4 1.0 CG2 C:VAL26 4.5 13.8 1.0 OG C:SER99 4.5 12.0 1.0 N C:VAL26 4.6 13.6 1.0 SG C:CYS28 4.6 13.5 1.0 SG C:CYS21 4.8 14.1 1.0 CZ C:ARG101 4.8 17.1 1.0 N C:GLY27 4.8 12.6 1.0 NE C:ARG101 4.8 15.2 1.0 CA C:VAL26 4.9 13.9 1.0 CB C:SER99 4.9 11.4 1.0

Iron binding site 9 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:18.5 occ:1.00 FE1 D:FES201 0.0 18.5 1.0 S1 D:FES201 2.2 17.1 1.0 S2 D:FES201 2.2 18.0 1.0 SG D:CYS78 2.3 20.5 1.0 SG D:CYS60 2.3 16.1 1.0 FE2 D:FES201 2.7 18.8 1.0 CB D:CYS60 3.1 14.1 1.0 CB D:CYS78 3.1 19.3 1.0 CB D:HIS62 4.1 15.4 1.0 CB D:CYS80 4.3 20.5 0.4 N D:HIS81 4.4 16.7 1.0 CD2 D:HIS62 4.4 14.7 1.0 N D:MET63 4.5 15.5 1.0 CB D:CYS80 4.5 19.6 0.6 ND1 D:HIS81 4.5 17.0 1.0 CB D:CYS65 4.5 19.7 1.0 CA D:CYS78 4.5 18.2 1.0 CA D:CYS60 4.6 14.8 1.0 OG1 D:THR83 4.6 15.7 1.0 CG D:HIS62 4.6 15.9 1.0 CB D:THR83 4.7 15.7 1.0 N D:CYS65 4.8 16.2 1.0 N D:HIS62 4.9 16.3 1.0 O D:CYS65 4.9 16.4 1.0 C D:CYS78 5.0 20.7 1.0 CA D:HIS62 5.0 15.2 1.0 N D:CYS80 5.0 20.9 1.0 O D:CYS78 5.0 21.7 1.0

Iron binding site 10 out of 20 in the Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Antimony Oxyanion within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:18.8 occ:1.00 FE2 D:FES201 0.0 18.8 1.0 S2 D:FES201 2.2 18.0 1.0 ND1 D:HIS81 2.2 17.0 1.0 CD2 D:HIS62 2.2 14.7 1.0 S1 D:FES201 2.3 17.1 1.0 FE1 D:FES201 2.7 18.5 1.0 CG D:HIS62 3.1 15.9 1.0 CG D:HIS81 3.1 15.7 1.0 CE1 D:HIS81 3.2 17.3 1.0 NE2 D:HIS62 3.3 17.2 1.0 CB D:HIS81 3.4 15.5 1.0 CB D:HIS62 3.5 15.4 1.0 N D:HIS81 3.7 16.7 1.0 CA D:HIS81 4.1 15.9 1.0 N D:MET63 4.1 15.5 1.0 CB D:CYS80 4.3 20.5 0.4 CD2 D:HIS81 4.3 16.6 1.0 NE2 D:HIS81 4.3 17.4 1.0 ND1 D:HIS62 4.3 17.1 1.0 CB D:CYS80 4.4 19.6 0.6 CG D:MET63 4.4 16.0 1.0 CE1 D:HIS62 4.4 15.6 1.0 SG D:CYS60 4.4 16.1 1.0 CB D:MET63 4.5 15.8 1.0 SG D:CYS78 4.5 20.5 1.0 C D:CYS80 4.6 18.9 1.0 CA D:HIS62 4.6 15.2 1.0 C D:HIS62 4.7 16.3 1.0 SD D:MET63 4.7 17.6 1.0 C D:HIS81 4.8 14.7 1.0 OG1 D:THR83 4.8 15.7 1.0 CA D:MET63 4.8 15.7 1.0 SG D:CYS80 4.9 19.9 0.6 CA D:CYS80 5.0 19.9 0.4

F.Engrola, M.A.S.Correia, M.J.Romao, T.Santos-Silva. Arsenite Oxidase in Complex with Antimonite and Arsenite Oxyanions - Insights Into the Catalytic Mechanism To Be Published.