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Iron in PDB 7ov2: Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol

Enzymatic activity of Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol

All present enzymatic activity of Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol:
3.1.3.2;

Protein crystallography data

The structure of Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol, PDB code: 7ov2 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) 51.25 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.447, 68.668, 77.007, 90, 90, 90
R / Rfree (%) 14.2 / 19.6

Other elements in 7ov2:

The structure of Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol also contains other interesting chemical elements:

Sodium (Na) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol (pdb code 7ov2). 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 L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol, PDB code: 7ov2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7ov2

Go back to Iron Binding Sites List in 7ov2
Iron binding site 1 out of 2 in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments 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 L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe663

b:13.5
occ:0.91
 O A:HOH718 1.9 14.9 0.4
O1 A:PO4619 1.9 15.6 0.1
OH A:TYR55 2.0 13.0 1.0
O A:HOH718 2.0 14.2 0.6
OD2 A:ASP14 2.1 12.8 1.0
O2 A:PO4619 2.1 15.3 0.9
NE2 A:HIS223 2.2 15.8 1.0
OD2 A:ASP52 2.3 11.6 1.0
CE1 A:HIS223 3.1 15.5 1.0
CG A:ASP14 3.1 12.2 1.0
CZ A:TYR55 3.2 17.2 1.0
P A:PO4619 3.2 17.8 0.9
CD2 A:HIS223 3.3 10.2 1.0
CG A:ASP52 3.3 12.2 1.0
FE A:FE664 3.3 10.7 0.9
P A:PO4619 3.4 17.3 0.1
CE1 A:TYR55 3.5 13.7 1.0
CB A:ASP14 3.6 11.2 1.0
O4 A:PO4619 3.6 12.3 0.9
CB A:ASP52 3.7 10.7 1.0
O1 A:PO4619 3.7 13.1 0.9
O4 A:PO4619 3.9 14.2 0.1
O3 A:PO4619 4.0 16.8 0.1
O A:HIS221 4.0 15.0 1.0
OD1 A:ASP14 4.2 12.2 1.0
CE1 A:HIS186 4.3 11.9 1.0
ND1 A:HIS223 4.3 14.3 1.0
NE2 A:HIS186 4.3 12.0 1.0
CE2 A:TYR55 4.3 13.4 1.0
CG A:HIS223 4.4 18.1 1.0
O2 A:PO4619 4.4 20.9 0.1
OD1 A:ASP52 4.4 10.5 1.0
CA A:HIS221 4.5 11.4 1.0
O3 A:PO4619 4.5 20.2 0.9
CA A:ASP14 4.5 11.3 1.0
CD2 A:HIS92 4.5 12.6 1.0
C A:HIS221 4.6 15.2 1.0
CD1 A:TYR55 4.9 14.3 1.0
ND1 A:HIS221 4.9 14.4 1.0
NE2 A:HIS92 4.9 18.5 1.0
N A:GLN617 4.9 28.4 0.6
N A:HIS221 5.0 10.4 1.0

Iron binding site 2 out of 2 in 7ov2

Go back to Iron Binding Sites List in 7ov2
Iron binding site 2 out of 2 in the Crystal Structure of Pig Purple Acid Phosphatase in Complex with L- Glutamine, (Poly)Ethylene Glycol Fragments 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 L- Glutamine, (Poly)Ethylene Glycol Fragments and Glycerol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe664

b:10.7
occ:0.87
 O A:HOH718 1.8 14.9 0.4
O4 A:PO4619 2.1 12.3 0.9
ND1 A:HIS221 2.2 14.4 1.0
OD1 A:ASN91 2.2 14.3 1.0
NE2 A:HIS186 2.2 12.0 1.0
O A:HOH718 2.3 14.2 0.6
OD2 A:ASP52 2.3 11.6 1.0
O4 A:PO4619 2.5 14.2 0.1
CE1 A:HIS221 2.9 15.0 1.0
CG A:ASN91 3.1 15.6 1.0
CD2 A:HIS186 3.2 14.2 1.0
CE1 A:HIS186 3.2 11.9 1.0
P A:PO4619 3.2 17.8 0.9
O1 A:PO4619 3.2 15.6 0.1
CG A:ASP52 3.3 12.2 1.0
FE A:FE663 3.3 13.5 0.9
CG A:HIS221 3.4 11.5 1.0
P A:PO4619 3.4 17.3 0.1
ND2 A:ASN91 3.4 13.9 1.0
O2 A:PO4619 3.5 15.3 0.9
OD1 A:ASP52 3.6 10.5 1.0
O1 A:PO4619 3.7 13.1 0.9
CA A:HIS221 3.8 11.4 1.0
OD2 A:ASP14 3.8 12.8 1.0
CB A:HIS221 3.9 7.2 1.0
NE2 A:HIS221 4.1 15.3 1.0
O A:HIS221 4.1 15.0 1.0
O3 A:PO4619 4.2 16.8 0.1
ND1 A:HIS186 4.3 9.7 1.0
CG A:HIS186 4.3 10.6 1.0
CD2 A:HIS221 4.3 8.1 1.0
CD2 A:HIS92 4.4 12.6 1.0
C A:HIS221 4.5 15.2 1.0
O3 A:PO4619 4.5 20.2 0.9
N A:ASN91 4.5 9.1 1.0
CB A:ASN91 4.5 12.6 1.0
CB A:ASP52 4.6 10.7 1.0
O2 A:PO4619 4.6 20.9 0.1
N A:HIS221 4.8 10.4 1.0
NE2 A:HIS92 4.9 18.5 1.0
CE1 A:TYR187 5.0 12.3 1.0
NE2 A:HIS223 5.0 15.8 1.0
NE2 A:HIS195 5.0 16.3 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: Thu Aug 8 14:47:55 2024

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