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Iron in PDB 7ov8: Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol

Enzymatic activity of Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol

All present enzymatic activity of Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol:
3.1.3.2;

Protein crystallography data

The structure of Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol, PDB code: 7ov8 was solved by D.Feder, R.P.Mcgeary, L.W.Guddat, G.Schenk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.57 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.382, 69.772, 75.309, 90, 90, 90
R / Rfree (%) 16.2 / 25.6

Other elements in 7ov8:

The structure of Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol (pdb code 7ov8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol, PDB code: 7ov8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7ov8

Go back to Iron Binding Sites List in 7ov8
Iron binding site 1 out of 2 in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol


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 Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe713

b:22.6
occ:0.91
 O4 A:PO4715 2.0 32.2 0.9
NE2 A:HIS186 2.2 17.5 1.0
OD1 A:ASN91 2.3 17.8 1.0
OD2 A:ASP52 2.3 18.2 1.0
ND1 A:HIS221 2.3 19.7 1.0
O A:HOH809 2.4 21.7 1.0
CE1 A:HIS221 3.0 22.4 1.0
P A:PO4715 3.1 25.3 0.9
CE1 A:HIS186 3.1 24.7 1.0
CG A:ASN91 3.2 21.7 1.0
FE A:FE714 3.2 24.5 0.9
CD2 A:HIS186 3.2 22.2 1.0
CG A:ASP52 3.3 21.6 1.0
O1 A:PO4715 3.3 28.3 0.9
ND2 A:ASN91 3.3 17.2 1.0
CG A:HIS221 3.5 19.4 1.0
O2 A:PO4715 3.6 21.6 0.9
OD1 A:ASP52 3.6 22.6 1.0
OD2 A:ASP14 3.7 23.1 1.0
CA A:HIS221 3.8 17.7 1.0
CB A:HIS221 4.1 17.2 1.0
O A:HIS221 4.1 23.0 1.0
NE2 A:HIS221 4.3 21.8 1.0
ND1 A:HIS186 4.3 21.1 1.0
O3 A:PO4715 4.3 26.2 0.9
CD2 A:HIS92 4.3 23.1 1.0
CG A:HIS186 4.3 23.1 1.0
C A:HIS221 4.4 21.6 1.0
CB A:ASP52 4.5 19.1 1.0
CD2 A:HIS221 4.5 19.8 1.0
CB A:ASN91 4.6 20.7 1.0
N A:ASN91 4.6 19.7 1.0
NE2 A:HIS92 4.7 22.8 1.0
N A:HIS221 4.8 21.6 1.0
NE2 A:HIS223 4.8 27.0 1.0
OH A:TYR55 4.8 25.9 1.0
CG A:ASP14 4.9 19.9 1.0
NE2 A:HIS195 4.9 25.7 1.0

Iron binding site 2 out of 2 in 7ov8

Go back to Iron Binding Sites List in 7ov8
Iron binding site 2 out of 2 in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol


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 Pig Purple Acid Phosphatase in Complex with 4-(2- Hydroxyethyl)-1-Piperazineethanesulfonic Acid (Hepes) and Glycerol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe714

b:24.5
occ:0.91
 O A:HOH809 1.7 21.7 1.0
OH A:TYR55 1.9 25.9 1.0
OD2 A:ASP14 2.1 23.1 1.0
O1 A:PO4715 2.1 28.3 0.9
OD2 A:ASP52 2.2 18.2 1.0
NE2 A:HIS223 2.2 27.0 1.0
CZ A:TYR55 3.0 22.4 1.0
CG A:ASP14 3.1 19.9 1.0
CE1 A:HIS223 3.1 21.8 1.0
FE A:FE713 3.2 22.6 0.9
CG A:ASP52 3.2 21.6 1.0
CD2 A:HIS223 3.3 17.9 1.0
P A:PO4715 3.3 25.3 0.9
CE1 A:TYR55 3.4 25.2 1.0
CB A:ASP14 3.5 20.5 1.0
CB A:ASP52 3.6 19.1 1.0
O2 A:PO4715 3.7 21.6 0.9
O4 A:PO4715 3.7 32.2 0.9
O A:HIS221 4.1 23.0 1.0
OD1 A:ASP14 4.2 19.6 1.0
CE1 A:HIS186 4.2 24.7 1.0
CE2 A:TYR55 4.3 17.9 1.0
NE2 A:HIS186 4.3 17.5 1.0
ND1 A:HIS223 4.3 30.5 1.0
OD1 A:ASP52 4.4 22.6 1.0
CG A:HIS223 4.4 24.4 1.0
CD2 A:HIS92 4.4 23.1 1.0
CA A:ASP14 4.5 21.7 1.0
O3 A:PO4715 4.6 26.2 0.9
CA A:HIS221 4.6 17.7 1.0
C A:HIS221 4.7 21.6 1.0
NE2 A:HIS92 4.8 22.8 1.0
CD1 A:TYR55 4.8 17.5 1.0

Reference:

D.Feder, S.H.Mohd-Pahmi, W.M.Hussein, L.W.Guddat, R.P.Mcgeary, G.Schenk. Rational Design of Potent Inhibitors of A Metallohydrolase Using A Fragment-Based Approach. Chemmedchem V. 16 3342 2021.
ISSN: ESSN 1860-7187
PubMed: 34331400
DOI: 10.1002/CMDC.202100486
Page generated: Wed Apr 5 03:25:35 2023

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