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

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

The structure of Crystal Structure of Arsenite Oxidase From Alcaligenes Faecalis (Af Aio) Bound to Arsenite, PDB code: 8cff 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)	65.62 / 1.57
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	90.306, 108.982, 116.892, 97.5, 90.21, 96.06
R / Rfree (%)	16.8 / 20.4

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

Arsenic	(As)	4 atoms
Molybdenum	(Mo)	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 Arsenite (pdb code 8cff). 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 Arsenite, PDB code: 8cff:
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 Arsenite


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe904 b:9.2 occ:1.00 FE1 A:F3S904 0.0 9.2 1.0 S1 A:F3S904 2.3 8.9 1.0 S2 A:F3S904 2.3 9.1 1.0 S3 A:F3S904 2.3 9.4 1.0 SG A:CYS21 2.4 9.5 1.0 FE3 A:F3S904 2.6 9.3 1.0 FE4 A:F3S904 2.7 9.2 1.0 CB A:CYS21 3.2 9.1 1.0 S4 A:F3S904 3.9 9.8 1.0 CA A:GLY102 4.0 8.6 1.0 OG A:SER99 4.0 8.9 1.0 N A:GLY102 4.0 8.6 1.0 N A:CYS24 4.3 8.8 1.0 CA A:CYS21 4.6 8.8 1.0 SG A:CYS28 4.6 9.7 1.0 CB A:PHE23 4.7 8.6 1.0 OH A:TYR30 4.7 9.8 1.0 CB A:CYS28 4.8 9.7 1.0 CB A:SER99 4.8 8.9 1.0 SG A:CYS24 4.8 9.0 1.0 N A:PHE23 4.9 8.5 1.0 CE1 A:TYR30 5.0 9.1 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe904 b:9.3 occ:1.00 FE3 A:F3S904 0.0 9.3 1.0 S4 A:F3S904 2.3 9.8 1.0 S1 A:F3S904 2.3 8.9 1.0 SG A:CYS28 2.3 9.7 1.0 S3 A:F3S904 2.4 9.4 1.0 FE1 A:F3S904 2.6 9.2 1.0 FE4 A:F3S904 2.7 9.2 1.0 CB A:CYS28 3.2 9.7 1.0 ND2 A:ASN241 3.6 8.8 1.0 S2 A:F3S904 4.0 9.1 1.0 N A:CYS28 4.1 9.4 1.0 CB A:ASN241 4.3 8.9 1.0 CG A:ASN241 4.3 8.9 1.0 CA A:CYS28 4.3 9.9 1.0 CB A:VAL26 4.4 9.1 1.0 OG A:SER99 4.5 8.9 1.0 CB A:SER99 4.5 8.9 1.0 CG1 A:VAL26 4.6 9.1 1.0 CB A:CYS21 4.6 9.1 1.0 N A:SER99 4.6 9.4 1.0 SG A:CYS21 4.7 9.5 1.0 SG A:CYS24 4.7 9.0 1.0 N A:GLY27 4.8 9.6 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe904 b:9.2 occ:1.00 FE4 A:F3S904 0.0 9.2 1.0 SG A:CYS24 2.2 9.0 1.0 S3 A:F3S904 2.3 9.4 1.0 S4 A:F3S904 2.3 9.8 1.0 S2 A:F3S904 2.4 9.1 1.0 FE3 A:F3S904 2.7 9.3 1.0 FE1 A:F3S904 2.7 9.2 1.0 CB A:CYS24 3.3 8.9 1.0 N A:CYS24 3.8 8.8 1.0 NH2 A:ARG101 3.8 9.2 1.0 CA A:CYS24 3.9 8.9 1.0 S1 A:F3S904 4.0 8.9 1.0 CB A:VAL26 4.1 9.1 1.0 O A:CYS24 4.2 9.0 1.0 C A:CYS24 4.2 8.8 1.0 CG2 A:VAL26 4.3 9.0 1.0 OG A:SER99 4.5 8.9 1.0 N A:VAL26 4.5 9.0 1.0 SG A:CYS28 4.7 9.7 1.0 CZ A:ARG101 4.7 9.5 1.0 NE A:ARG101 4.8 9.4 1.0 SG A:CYS21 4.8 9.5 1.0 N A:GLY27 4.8 9.6 1.0 CB A:SER99 4.9 8.9 1.0 CA A:VAL26 4.9 9.0 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe2302 b:11.5 occ:1.00 FE1 B:FES2302 0.0 11.5 1.0 S1 B:FES2302 2.2 10.7 1.0 S2 B:FES2302 2.2 11.5 1.0 SG B:CYS78 2.3 11.7 1.0 SG B:CYS60 2.3 11.0 1.0 FE2 B:FES2302 2.7 12.2 1.0 CB B:CYS60 3.1 10.6 1.0 CB B:CYS78 3.1 11.0 1.0 CB B:HIS62 3.9 9.8 1.0 N B:HIS81 4.4 11.3 1.0 ND1 B:HIS62 4.4 10.6 1.0 OG1 B:THR83 4.5 9.6 1.0 CB B:CYS80 4.5 13.0 1.0 CB B:THR83 4.5 9.8 1.0 CA B:CYS78 4.5 11.2 1.0 CA B:CYS60 4.5 10.7 1.0 N B:MET63 4.6 9.8 1.0 ND1 B:HIS81 4.6 12.2 1.0 CG B:HIS62 4.6 10.5 1.0 CB B:CYS65 4.8 11.9 1.0 N B:HIS62 4.8 9.4 1.0 CA B:HIS62 4.9 9.7 1.0 N B:CYS80 4.9 12.2 1.0 N B:CYS65 4.9 10.6 1.0 N B:THR83 5.0 10.2 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe2302 b:12.2 occ:1.00 FE2 B:FES2302 0.0 12.2 1.0 ND1 B:HIS62 2.2 10.6 1.0 ND1 B:HIS81 2.2 12.2 1.0 S2 B:FES2302 2.2 11.5 1.0 S1 B:FES2302 2.3 10.7 1.0 FE1 B:FES2302 2.7 11.5 1.0 CG B:HIS62 3.1 10.5 1.0 CG B:HIS81 3.1 11.4 1.0 CE1 B:HIS62 3.1 10.8 1.0 CE1 B:HIS81 3.2 11.6 1.0 CB B:HIS62 3.4 9.8 1.0 CB B:HIS81 3.4 11.4 1.0 N B:HIS81 3.7 11.3 1.0 CA B:HIS81 4.1 11.4 1.0 N B:MET63 4.1 9.8 1.0 CD2 B:HIS62 4.2 10.3 1.0 CD2 B:HIS81 4.2 12.4 1.0 NE2 B:HIS81 4.2 12.1 1.0 NE2 B:HIS62 4.3 10.8 1.0 CB B:CYS80 4.3 13.0 1.0 CB B:MET63 4.4 10.5 1.0 CG B:MET63 4.4 10.6 1.0 SG B:CYS60 4.5 11.0 1.0 SG B:CYS78 4.5 11.7 1.0 C B:CYS80 4.6 11.9 1.0 CA B:HIS62 4.6 9.7 1.0 C B:HIS62 4.7 9.9 1.0 C B:HIS81 4.8 11.3 1.0 SD B:MET63 4.8 11.4 1.0 OG1 B:THR83 4.8 9.6 1.0 CA B:MET63 4.8 10.4 1.0 CA B:CYS80 5.0 12.6 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe904 b:9.0 occ:1.00 FE1 C:F3S904 0.0 9.0 1.0 S2 C:F3S904 2.2 9.1 1.0 S1 C:F3S904 2.3 9.2 1.0 S3 C:F3S904 2.3 9.2 1.0 SG C:CYS21 2.3 8.9 1.0 FE3 C:F3S904 2.7 9.1 1.0 FE4 C:F3S904 2.7 9.5 1.0 CB C:CYS21 3.1 9.3 1.0 OG C:SER99 3.9 10.0 1.0 S4 C:F3S904 3.9 9.1 1.0 CA C:GLY102 4.0 9.6 1.0 N C:GLY102 4.0 9.4 1.0 N C:CYS24 4.3 8.6 1.0 CA C:CYS21 4.6 9.7 1.0 CB C:PHE23 4.6 9.0 1.0 SG C:CYS28 4.7 9.6 1.0 CB C:SER99 4.8 9.4 1.0 OH C:TYR30 4.8 10.0 1.0 SG C:CYS24 4.8 9.4 1.0 CB C:CYS28 4.8 9.6 1.0 N C:PHE23 4.9 9.1 1.0 CE1 C:TYR30 5.0 9.8 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe904 b:9.1 occ:1.00 FE3 C:F3S904 0.0 9.1 1.0 S3 C:F3S904 2.2 9.2 1.0 S4 C:F3S904 2.2 9.1 1.0 S1 C:F3S904 2.3 9.2 1.0 SG C:CYS28 2.3 9.6 1.0 FE1 C:F3S904 2.7 9.0 1.0 FE4 C:F3S904 2.7 9.5 1.0 CB C:CYS28 3.3 9.6 1.0 ND2 C:ASN241 3.6 9.7 1.0 S2 C:F3S904 3.9 9.1 1.0 N C:CYS28 4.0 9.9 1.0 CG C:ASN241 4.3 9.7 1.0 CA C:CYS28 4.3 9.8 1.0 CB C:ASN241 4.3 10.0 1.0 CB C:VAL26 4.4 9.2 1.0 OG C:SER99 4.5 10.0 1.0 CG1 C:VAL26 4.5 9.4 1.0 CB C:SER99 4.5 9.4 1.0 N C:SER99 4.6 9.6 1.0 CB C:CYS21 4.6 9.3 1.0 SG C:CYS21 4.7 8.9 1.0 SG C:CYS24 4.7 9.4 1.0 N C:GLY27 4.9 10.1 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe904 b:9.5 occ:1.00 FE4 C:F3S904 0.0 9.5 1.0 SG C:CYS24 2.3 9.4 1.0 S3 C:F3S904 2.3 9.2 1.0 S4 C:F3S904 2.3 9.1 1.0 S2 C:F3S904 2.3 9.1 1.0 FE3 C:F3S904 2.7 9.1 1.0 FE1 C:F3S904 2.7 9.0 1.0 CB C:CYS24 3.3 8.8 1.0 NH2 C:ARG101 3.7 10.0 1.0 N C:CYS24 3.8 8.6 1.0 CA C:CYS24 3.9 8.5 1.0 S1 C:F3S904 4.0 9.2 1.0 CB C:VAL26 4.1 9.2 1.0 O C:CYS24 4.1 8.1 1.0 C C:CYS24 4.1 8.7 1.0 CG2 C:VAL26 4.4 8.8 1.0 OG C:SER99 4.5 10.0 1.0 N C:VAL26 4.6 9.3 1.0 SG C:CYS28 4.7 9.6 1.0 CZ C:ARG101 4.7 9.6 1.0 NE C:ARG101 4.7 9.2 1.0 SG C:CYS21 4.8 8.9 1.0 N C:GLY27 4.8 10.1 1.0 CA C:VAL26 4.9 9.4 1.0 CB C:SER99 4.9 9.4 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:11.6 occ:1.00 FE1 D:FES201 0.0 11.6 1.0 S2 D:FES201 2.2 11.9 1.0 S1 D:FES201 2.3 11.4 1.0 SG D:CYS60 2.3 11.4 1.0 SG D:CYS78 2.3 11.9 1.0 FE2 D:FES201 2.8 12.4 1.0 CB D:CYS60 3.0 10.8 1.0 CB D:CYS78 3.1 11.1 1.0 CB D:HIS62 3.9 9.5 1.0 N D:HIS81 4.4 11.1 1.0 CB D:CYS80 4.4 13.4 1.0 ND1 D:HIS62 4.4 9.5 1.0 OG1 D:THR83 4.5 10.1 1.0 CA D:CYS60 4.5 10.4 1.0 ND1 D:HIS81 4.5 11.7 1.0 N D:MET63 4.5 10.3 1.0 CB D:THR83 4.5 10.7 1.0 CA D:CYS78 4.5 11.3 1.0 CB D:CYS65 4.6 12.1 1.0 CG D:HIS62 4.6 9.7 1.0 N D:CYS65 4.8 10.8 1.0 N D:HIS62 4.9 10.0 1.0 CA D:HIS62 4.9 9.8 1.0 N D:THR83 4.9 10.6 1.0 N D:CYS80 5.0 12.8 1.0

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


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 Arsenite within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:12.4 occ:1.00 FE2 D:FES201 0.0 12.4 1.0 ND1 D:HIS81 2.1 11.7 1.0 ND1 D:HIS62 2.2 9.5 1.0 S2 D:FES201 2.3 11.9 1.0 S1 D:FES201 2.3 11.4 1.0 FE1 D:FES201 2.8 11.6 1.0 CE1 D:HIS81 3.1 11.3 1.0 CG D:HIS62 3.1 9.7 1.0 CG D:HIS81 3.1 11.1 1.0 CE1 D:HIS62 3.2 9.6 1.0 CB D:HIS62 3.3 9.5 1.0 CB D:HIS81 3.4 10.7 1.0 N D:HIS81 3.7 11.1 1.0 CA D:HIS81 4.1 11.1 1.0 N D:MET63 4.1 10.3 1.0 NE2 D:HIS81 4.2 12.1 1.0 CD2 D:HIS81 4.2 11.6 1.0 CD2 D:HIS62 4.3 9.5 1.0 CB D:CYS80 4.3 13.4 1.0 NE2 D:HIS62 4.3 9.7 1.0 CG D:MET63 4.5 10.8 1.0 CB D:MET63 4.5 10.9 1.0 SG D:CYS60 4.5 11.4 1.0 SG D:CYS78 4.5 11.9 1.0 CA D:HIS62 4.6 9.8 1.0 C D:CYS80 4.6 11.9 1.0 C D:HIS62 4.7 9.8 1.0 SD D:MET63 4.8 11.1 1.0 C D:HIS81 4.8 10.9 1.0 OG1 D:THR83 4.8 10.1 1.0 CA D:MET63 4.9 10.6 1.0 CA D:CYS80 5.0 12.9 1.0

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.