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Calcium in PDB 6twa: Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State

Enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State

All present enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State:
3.1.3.5;

Protein crystallography data

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State, PDB code: 6twa was solved by J.Pippel, N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.98 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 53.938, 95.641, 233.642, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23

Other elements in 6twa:

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State (pdb code 6twa). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State, PDB code: 6twa:

Calcium binding site 1 out of 1 in 6twa

Go back to Calcium Binding Sites List in 6twa
Calcium binding site 1 out of 1 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with PSB12646 (An Aopcp Derivative, Compound 20 in Publication) in the Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca604

b:60.7
occ:0.60
 O A:ASN213 2.2 51.6 1.0
O A:HOH746 2.2 58.0 1.0
O A:GLY298 2.4 52.8 1.0
OD2 A:ASP237 2.4 56.2 1.0
OD1 A:ASP237 2.6 61.1 1.0
O A:HOH810 2.8 57.0 1.0
CG A:ASP237 2.8 56.6 1.0
HA A:LYS214 3.3 43.6 1.0
C A:GLY298 3.3 52.6 1.0
C A:ASN213 3.4 51.3 1.0
HA3 A:GLY298 3.5 48.9 1.0
HZ1 A:LYS208 3.6 93.1 1.0
HZ2 A:LYS208 3.7 92.9 1.0
HA A:ASN299 3.8 48.9 1.0
HB2 A:ASN213 4.0 52.5 1.0
CA A:GLY298 4.0 48.9 1.0
H A:ILE215 4.0 44.5 1.0
NZ A:LYS208 4.1 93.6 1.0
CA A:LYS214 4.2 43.6 1.0
N A:LYS214 4.3 45.9 1.0
HE1 A:PHE294 4.3 49.7 1.0
N A:ASN299 4.3 49.0 1.0
HA A:ASN213 4.3 50.4 1.0
CB A:ASP237 4.3 44.6 1.0
CA A:ASN213 4.4 50.3 1.0
HG2 A:LYS214 4.5 40.8 1.0
HA2 A:GLY298 4.5 48.8 1.0
CA A:ASN299 4.6 48.9 1.0
O A:GLY235 4.6 50.6 1.0
O A:ARG297 4.6 53.9 1.0
HZ3 A:LYS208 4.7 94.9 1.0
HD1 A:PHE294 4.7 50.8 1.0
HB3 A:ASP237 4.7 44.6 1.0
CB A:ASN213 4.7 53.0 1.0
HB2 A:ASP237 4.7 44.6 1.0
N A:ILE215 4.8 44.5 1.0
HG23 A:VAL300 4.8 46.6 1.0
HG3 A:LYS214 4.9 39.9 1.0
HA A:ASP237 5.0 44.5 1.0

Reference:

S.Bhattarai, J.Pippel, E.R.Scaletti, R.Idris, M.Freundlieb, G.Rolshoven, C.Renn, S.Y.Lee, A.Abdelrahman, H.Zimmermann, A.El-Tayeb, C.E.Muller, N.Strater. 2-Substituted Alpha , Beta Methylene-Adp Derivatives: Potent Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors with Variable Binding Modes. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32045236
DOI: 10.1021/ACS.JMEDCHEM.9B01611
Page generated: Tue Jul 16 15:32:05 2024

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