Atomistry » Zinc » PDB 7q4v-7qno » 7qga
Atomistry »
  Zinc »
    PDB 7q4v-7qno »
      7qga »

Zinc in PDB 7qga: Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State

Enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State

All present enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State:
3.1.3.5;

Protein crystallography data

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State, PDB code: 7qga was solved by N.S.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.89 / 1.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.042, 130.046, 66.004, 90, 90, 90
R / Rfree (%) 16.5 / 18.4

Other elements in 7qga:

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State (pdb code 7qga). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State, PDB code: 7qga:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7qga

Go back to Zinc Binding Sites List in 7qga
Zinc binding site 1 out of 2 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:8.6
occ:1.00
 NE2 A:HIS220 2.0 6.5 1.0
O A:HOH791 2.1 6.8 1.0
OD1 A:ASN117 2.1 7.8 1.0
ND1 A:HIS243 2.1 8.5 1.0
OD2 A:ASP85 2.2 6.8 1.0
CE1 A:HIS243 3.0 9.3 1.0
CE1 A:HIS220 3.0 7.7 1.0
CD2 A:HIS220 3.0 6.5 1.0
CG A:ASP85 3.1 6.9 1.0
CG A:HIS243 3.2 8.1 1.0
CG A:ASN117 3.2 8.2 1.0
O A:HOH765 3.2 9.1 1.0
ZN A:ZN602 3.2 8.2 1.0
OD1 A:ASP85 3.5 6.5 1.0
CA A:HIS243 3.6 5.6 1.0
CB A:HIS243 3.6 6.7 1.0
OD1 A:ASP36 3.6 6.7 1.0
ND2 A:ASN117 3.7 8.9 1.0
O A:HIS243 4.1 7.1 1.0
CG A:HIS220 4.2 5.9 1.0
ND1 A:HIS220 4.2 6.7 1.0
NE2 A:HIS243 4.2 9.7 1.0
CB A:ASP85 4.2 6.2 1.0
CD2 A:HIS243 4.3 9.0 1.0
CD2 A:HIS118 4.3 6.8 1.0
C A:HIS243 4.4 6.2 1.0
N A:ASN117 4.4 6.1 1.0
CB A:ASN117 4.5 5.9 1.0
N A:HIS243 4.5 5.5 1.0
CG A:ASP36 4.8 6.8 1.0
O A:HOH729 4.8 7.5 1.0
NE2 A:HIS38 4.9 6.8 1.0
N A:HIS118 5.0 5.5 1.0
CA A:ASN117 5.0 5.8 1.0

Zinc binding site 2 out of 2 in 7qga

Go back to Zinc Binding Sites List in 7qga
Zinc binding site 2 out of 2 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn602

b:8.2
occ:1.00
 O A:HOH791 2.0 6.8 1.0
OD1 A:ASP36 2.0 6.7 1.0
NE2 A:HIS38 2.1 6.8 1.0
O A:HOH729 2.1 7.5 1.0
OD2 A:ASP85 2.2 6.8 1.0
CD2 A:HIS38 3.0 6.3 1.0
CE1 A:HIS38 3.1 7.1 1.0
CG A:ASP36 3.1 6.8 1.0
CG A:ASP85 3.2 6.9 1.0
ZN A:ZN601 3.2 8.6 1.0
CB A:ASP85 3.4 6.2 1.0
CB A:ASP36 3.6 6.5 1.0
O A:HOH765 4.1 9.1 1.0
OD1 A:ASN245 4.1 9.5 1.0
OD2 A:ASP36 4.2 7.1 1.0
CG A:HIS38 4.2 5.9 1.0
ND1 A:HIS38 4.2 6.5 1.0
O A:HIS243 4.2 7.1 1.0
O A:HOH822 4.2 11.6 1.0
CA A:ASP36 4.2 5.1 1.0
NE2 A:HIS220 4.3 6.5 1.0
CE1 A:HIS220 4.3 7.7 1.0
CD2 A:HIS118 4.3 6.8 1.0
O A:HOH1252 4.3 10.6 1.0
OD1 A:ASP85 4.4 6.5 1.0
CA A:HIS243 4.5 5.6 1.0
CB A:SER520 4.7 9.6 1.0
ND1 A:HIS243 4.7 8.5 1.0
C A:HIS243 4.8 6.2 1.0
NE2 A:HIS118 4.9 7.4 1.0
OD1 A:ASN117 4.9 7.8 1.0
CA A:ASP85 4.9 6.1 1.0

Reference:

M.Scortichini, R.M.Idris, S.Moschutz, A.Keim, V.Salmaso, C.Dobelmann, P.Oliva, K.Losenkova, H.Irjala, S.Vaittinen, J.Sandholm, G.G.Yegutkin, N.Strater, A.Junker, C.E.Muller, K.A.Jacobson. Structure-Activity Relationship of 3-Methylcytidine-5'-Alpha , Beta-Methylenediphosphates As CD73 Inhibitors. J.Med.Chem. V. 65 2409 2022.
ISSN: ISSN 0022-2623
PubMed: 35080883
DOI: 10.1021/ACS.JMEDCHEM.1C01852
Page generated: Wed Oct 30 09:52:55 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy