Cobalt in PDB 4u1b: Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid

All present enzymatic activity of Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid:
3.4.11.18;

The structure of Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid, PDB code: 4u1b was solved by T.Arya, A.Addlagatta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.026, 76.929, 47.170, 90.00, 92.39, 90.00
R / Rfree (%)	16.9 / 22.1

The binding sites of Cobalt atom in the Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid (pdb code 4u1b). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid, PDB code: 4u1b:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Co401 b:26.9 occ:1.00 OE2 A:GLU367 2.0 22.3 1.0 OD2 A:ASP240 2.0 18.1 1.0 O1 A:Q08404 2.2 26.3 1.0 NE2 A:HIS303 2.2 22.1 1.0 O2 A:Q08404 2.3 31.7 1.0 OE1 A:GLU336 2.5 24.1 1.0 P A:Q08404 3.0 32.0 1.0 CD A:GLU367 3.0 21.9 1.0 CG A:ASP240 3.0 21.6 1.0 CO A:CO402 3.1 25.3 1.0 CD2 A:HIS303 3.2 21.4 1.0 CE1 A:HIS303 3.2 25.8 1.0 OE2 A:GLU336 3.2 24.8 1.0 CD A:GLU336 3.2 25.8 1.0 OE1 A:GLU367 3.3 19.9 1.0 OD1 A:ASP240 3.5 19.6 1.0 OG1 A:THR334 3.9 21.0 1.0 N A:Q08404 3.9 22.1 1.0 CG2 A:THR334 4.1 19.4 1.0 O A:Q08404 4.1 28.9 1.0 C7 A:Q08404 4.2 29.6 0.5 CB A:ASP240 4.2 22.6 1.0 ND1 A:HIS303 4.3 22.9 1.0 CG A:GLU367 4.3 21.0 1.0 CG A:HIS303 4.3 24.6 1.0 CB A:THR334 4.3 20.1 1.0 NE2 A:HIS310 4.4 30.8 1.0 CG A:GLU336 4.6 22.2 1.0 CD2 A:HIS310 4.9 34.7 1.0 OD2 A:ASP229 4.9 25.2 1.0

Cobalt binding site 2 out of 2 in the Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Hsmetap in Complex with (1-Amino-2-Propylpentyl)Phosphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Co402 b:25.3 occ:1.00 OD1 A:ASP240 2.0 19.6 1.0 OE1 A:GLU367 2.1 19.9 1.0 O1 A:Q08404 2.1 26.3 1.0 OD1 A:ASP229 2.2 24.2 1.0 N A:Q08404 2.2 22.1 1.0 OD2 A:ASP229 2.3 25.2 1.0 CG A:ASP229 2.6 21.9 1.0 CG A:ASP240 2.9 21.6 1.0 OD2 A:ASP240 3.0 18.1 1.0 C7 A:Q08404 3.0 29.6 0.5 CD A:GLU367 3.0 21.9 1.0 CO A:CO401 3.1 26.9 1.0 P A:Q08404 3.2 32.0 1.0 OE2 A:GLU367 3.3 22.3 1.0 O2 A:Q08404 3.8 31.7 1.0 OE2 A:GLU336 3.9 24.8 1.0 OG1 A:THR231 4.1 23.1 1.0 CB A:ASP229 4.1 20.2 1.0 ND2 A:ASN242 4.2 24.5 1.0 O A:HOH668 4.3 35.4 1.0 CB A:ASP240 4.3 22.6 1.0 CG A:GLU367 4.4 21.0 1.0 O A:Q08404 4.4 28.9 1.0 O A:HOH592 4.5 24.2 1.0 O A:LEU241 4.5 16.0 1.0 N A:LEU241 4.5 20.4 1.0 O A:ILE230 4.6 19.2 1.0 C3 A:Q08404 4.6 40.4 1.0 C A:LEU241 4.7 19.5 1.0 CD A:GLU336 4.7 25.8 1.0 C A:ASP240 4.7 23.5 1.0 OE1 A:GLU336 4.8 24.1 1.0 CA A:ASP240 4.8 20.9 1.0 CA A:ASP229 4.9 17.6 1.0 CB A:GLU367 4.9 20.0 1.0 CB A:ASN242 5.0 19.2 1.0 N A:ILE230 5.0 17.5 1.0

T.Arya, R.Reddi, C.Kishor, R.J.Ganji, S.Bhukya, R.Gumpena, S.Mcgowan, M.Drag, A.Addlagatta. Identification of the Molecular Basis of Inhibitor Selectivity Between the Human and Streptococcal Type I Methionine Aminopeptidases J.Med.Chem. V. 58 2350 2015.
ISSN: ISSN 0022-2623
PubMed: 25699713
DOI: 10.1021/JM501790E