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Manganese in PDB 5jhu: Potent, Reversible METAP2 Inhibitors Via Fbdd

Enzymatic activity of Potent, Reversible METAP2 Inhibitors Via Fbdd

All present enzymatic activity of Potent, Reversible METAP2 Inhibitors Via Fbdd:
3.4.11.18;

Protein crystallography data

The structure of Potent, Reversible METAP2 Inhibitors Via Fbdd, PDB code: 5jhu was solved by D.R.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.181, 100.964, 100.126, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 18.1

Manganese Binding Sites:

The binding sites of Manganese atom in the Potent, Reversible METAP2 Inhibitors Via Fbdd (pdb code 5jhu). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Potent, Reversible METAP2 Inhibitors Via Fbdd, PDB code: 5jhu:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 5jhu

Go back to Manganese Binding Sites List in 5jhu
Manganese binding site 1 out of 2 in the Potent, Reversible METAP2 Inhibitors Via Fbdd


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Potent, Reversible METAP2 Inhibitors Via Fbdd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn501

b:22.5
occ:1.00
OD2 A:ASP262 2.1 23.8 1.0
N23 A:6KO505 2.2 26.6 1.0
OE1 A:GLU459 2.2 21.2 1.0
NE2 A:HIS331 2.2 18.6 1.0
O A:HOH621 2.3 22.8 1.0
OE1 A:GLU364 2.3 29.6 1.0
CG A:ASP262 3.1 21.1 1.0
CE1 A:HIS331 3.1 19.8 1.0
CD A:GLU364 3.1 31.2 1.0
C24 A:6KO505 3.2 28.2 1.0
C22 A:6KO505 3.2 32.9 1.0
CD2 A:HIS331 3.2 22.6 1.0
CD A:GLU459 3.3 22.4 1.0
MN A:MN502 3.4 19.9 1.0
OD1 A:ASP262 3.5 21.8 1.0
OE2 A:GLU364 3.5 28.9 1.0
OE2 A:GLU459 3.7 19.7 1.0
N21 A:6KO505 3.7 25.3 1.0
CB A:ALA362 3.8 22.9 1.0
O A:HOH828 4.0 51.5 1.0
ND1 A:HIS331 4.3 20.6 1.0
N26 A:6KO505 4.3 29.8 1.0
N25 A:6KO505 4.3 36.2 1.0
CG A:GLU364 4.4 32.2 1.0
CG A:HIS331 4.4 21.4 1.0
CB A:ASP262 4.4 20.1 1.0
O A:HOH857 4.4 31.9 1.0
CG A:GLU459 4.6 19.4 1.0

Manganese binding site 2 out of 2 in 5jhu

Go back to Manganese Binding Sites List in 5jhu
Manganese binding site 2 out of 2 in the Potent, Reversible METAP2 Inhibitors Via Fbdd


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Potent, Reversible METAP2 Inhibitors Via Fbdd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn502

b:19.9
occ:1.00
O A:HOH621 2.1 22.8 1.0
OD1 A:ASP262 2.1 21.8 1.0
OE2 A:GLU459 2.1 19.7 1.0
OD2 A:ASP251 2.2 18.0 1.0
OD1 A:ASP251 2.3 16.0 1.0
N21 A:6KO505 2.4 25.3 1.0
CG A:ASP251 2.6 16.2 1.0
CD A:GLU459 3.0 22.4 1.0
CG A:ASP262 3.1 21.1 1.0
OE1 A:GLU459 3.2 21.2 1.0
C20 A:6KO505 3.3 24.8 1.0
MN A:MN501 3.4 22.5 1.0
OD2 A:ASP262 3.4 23.8 1.0
C22 A:6KO505 3.4 32.9 1.0
N23 A:6KO505 3.7 26.6 1.0
CZ A:PHE219 4.0 19.7 1.0
NE2 A:GLN457 4.1 17.1 1.0
CB A:ASP251 4.1 16.3 1.0
OE2 A:GLU364 4.1 28.9 1.0
O A:HOH618 4.2 27.9 1.0
O A:HOH857 4.3 31.9 1.0
CG A:GLU459 4.4 19.4 1.0
CE1 A:PHE219 4.4 17.6 1.0
CB A:ASP262 4.4 20.1 1.0
N A:CYS263 4.6 18.1 1.0
CB A:ALA264 4.6 16.4 1.0
N26 A:6KO505 4.7 29.8 1.0
C19 A:6KO505 4.7 26.7 1.0
C A:ASP262 4.7 18.0 1.0
OE1 A:GLU364 4.7 29.6 1.0
CA A:ASP262 4.8 18.4 1.0
CD A:GLU364 4.8 31.2 1.0
CE2 A:PHE219 4.9 20.7 1.0
CA A:ASP251 4.9 17.4 1.0
CB A:GLU459 4.9 18.3 1.0

Reference:

Z.Cheruvallath, M.Tang, C.Mcbride, M.Komandla, J.Miura, T.Ton-Nu, P.Erikson, J.Feng, P.Farrell, J.D.Lawson, D.Vanderpool, Y.Wu, D.R.Dougan, A.Plonowski, C.Holub, C.Larson. Discovery of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery and Structure Based Drug Design-Part 1. Bioorg.Med.Chem.Lett. V. 26 2774 2016.
ISSN: ESSN 1464-3405
PubMed: 27155900
DOI: 10.1016/J.BMCL.2016.04.073
Page generated: Sun Oct 6 01:32:00 2024

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