Molybdenum in PDB 2afh: Crystal Structure of Nucleotide-Free AV2-AV1 Complex

All present enzymatic activity of Crystal Structure of Nucleotide-Free AV2-AV1 Complex:
1.18.6.1;

The structure of Crystal Structure of Nucleotide-Free AV2-AV1 Complex, PDB code: 2afh was solved by F.A.Tezcan, J.T.Kaiser, D.Mustafi, M.Y.Walton, J.B.Howard, D.C.Rees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.28 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	170.911, 75.893, 223.665, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 22.1

The structure of Crystal Structure of Nucleotide-Free AV2-AV1 Complex also contains other interesting chemical elements:

Iron	(Fe)	34 atoms
Calcium	(Ca)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Molybdenum atom in the Crystal Structure of Nucleotide-Free AV2-AV1 Complex (pdb code 2afh). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 2 binding sites of Molybdenum where determined in the Crystal Structure of Nucleotide-Free AV2-AV1 Complex, PDB code: 2afh:
Jump to Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in the Crystal Structure of Nucleotide-Free AV2-AV1 Complex


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Crystal Structure of Nucleotide-Free AV2-AV1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mo2496 b:19.5 occ:1.00 MO1 A:CFN2496 0.0 19.5 1.0 O7 A:HCA2494 2.2 12.1 1.0 O5 A:HCA2494 2.3 15.9 1.0 ND1 A:HIS442 2.3 18.5 1.0 S3B A:CFN2496 2.4 19.8 1.0 S4B A:CFN2496 2.4 19.3 1.0 S1B A:CFN2496 2.4 16.9 1.0 FE6 A:CFN2496 2.7 20.1 1.0 FE7 A:CFN2496 2.7 18.9 1.0 FE5 A:CFN2496 2.8 17.7 1.0 C7 A:HCA2494 3.1 18.7 1.0 CE1 A:HIS442 3.2 19.8 1.0 C3 A:HCA2494 3.2 18.6 1.0 CG A:HIS442 3.5 15.4 1.0 NX A:CFN2496 3.6 16.8 1.0 CB A:HIS442 3.9 20.2 1.0 C2 A:HCA2494 4.1 17.8 1.0 C5 A:HCA2494 4.2 17.0 1.0 O A:HOH5038 4.2 17.4 1.0 O6 A:HCA2494 4.3 17.0 1.0 C4 A:HCA2494 4.3 17.7 1.0 NE2 A:HIS442 4.4 16.6 1.0 O1 A:HCA2494 4.4 20.0 1.0 CD2 A:HIS442 4.5 12.1 1.0 CA A:HIS442 4.5 17.7 1.0 C1 A:HCA2494 4.8 23.4 1.0 S2B A:CFN2496 4.8 17.1 1.0 S5A A:CFN2496 4.9 18.2 1.0 S3A A:CFN2496 5.0 19.9 1.0

Molybdenum binding site 2 out of 2 in the Crystal Structure of Nucleotide-Free AV2-AV1 Complex


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Crystal Structure of Nucleotide-Free AV2-AV1 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo3496 b:18.2 occ:1.00 MO1 C:CFN3496 0.0 18.2 1.0 O7 C:HCA3494 2.1 16.2 1.0 S4B C:CFN3496 2.3 22.7 1.0 O5 C:HCA3494 2.3 16.0 1.0 S3B C:CFN3496 2.3 22.0 1.0 ND1 C:HIS442 2.4 20.1 1.0 S1B C:CFN3496 2.4 19.6 1.0 FE7 C:CFN3496 2.7 16.9 1.0 FE6 C:CFN3496 2.7 18.1 1.0 FE5 C:CFN3496 2.8 17.6 1.0 C7 C:HCA3494 3.2 17.8 1.0 CE1 C:HIS442 3.2 15.1 1.0 C3 C:HCA3494 3.3 17.9 1.0 CG C:HIS442 3.5 14.2 1.0 NX C:CFN3496 3.6 20.5 1.0 CB C:HIS442 3.8 18.7 1.0 O C:HOH5059 4.1 14.7 1.0 C5 C:HCA3494 4.2 15.4 1.0 C2 C:HCA3494 4.2 19.1 1.0 C4 C:HCA3494 4.3 16.6 1.0 O6 C:HCA3494 4.4 15.5 1.0 NE2 C:HIS442 4.4 18.1 1.0 O1 C:HCA3494 4.4 17.3 1.0 CA C:HIS442 4.5 13.7 1.0 CD2 C:HIS442 4.5 13.3 1.0 S5A C:CFN3496 4.8 14.9 1.0 C1 C:HCA3494 4.9 21.0 1.0 S2B C:CFN3496 4.9 17.9 1.0 S3A C:CFN3496 4.9 20.7 1.0

F.A.Tezcan, J.T.Kaiser, D.Mustafi, M.Y.Walton, J.B.Howard, D.C.Rees. Nitrogenase Complexes: Multiple Docking Sites For A Nucleotide Switch Protein Science V. 309 1377 2005.
ISSN: ISSN 0036-8075
PubMed: 16123301
DOI: 10.1126/SCIENCE.1115653