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Calcium in PDB 6s7f: Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State

Enzymatic activity of Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State

All present enzymatic activity of Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State:
3.1.3.5;

Protein crystallography data

The structure of Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State, PDB code: 6s7f 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) 46.97 / 2.05
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 53.910, 95.660, 233.220, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.6

Other elements in 6s7f:

The structure of Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) 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 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State (pdb code 6s7f). 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 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State, PDB code: 6s7f:

Calcium binding site 1 out of 1 in 6s7f

Go back to Calcium Binding Sites List in 6s7f
Calcium binding site 1 out of 1 in the Human CD73 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) 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 (5'-Nucleotidase) in Complex with PSB12379 (An Aopcp Derivative) in the Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:42.8
occ:0.58
 O A:HOH706 2.2 44.4 1.0
O A:ASN213 2.3 41.3 1.0
O A:GLY298 2.3 46.6 1.0
OD1 A:ASP237 2.4 48.5 1.0
OD2 A:ASP237 2.5 37.8 1.0
O A:HOH863 2.6 56.9 1.0
CG A:ASP237 2.8 43.0 1.0
HA A:LYS214 3.2 35.9 1.0
C A:GLY298 3.2 48.1 1.0
HA3 A:GLY298 3.4 47.3 1.0
C A:ASN213 3.4 44.0 1.0
HZ3 A:LYS208 3.5 63.0 1.0
O A:HOH870 3.5 68.1 1.0
HZ1 A:LYS208 3.6 64.1 1.0
HA A:ASN299 3.9 42.9 1.0
CA A:GLY298 3.9 46.8 1.0
H A:ILE215 3.9 41.6 1.0
NZ A:LYS208 3.9 63.6 1.0
HE1 A:PHE294 4.0 46.5 0.5
HE1 A:PHE294 4.0 46.5 0.5
CA A:LYS214 4.1 37.3 1.0
HZ2 A:LYS208 4.1 62.7 1.0
N A:LYS214 4.2 39.1 1.0
O A:HOH716 4.2 66.8 1.0
N A:ASN299 4.3 44.4 1.0
CB A:ASP237 4.3 35.3 1.0
HG2 A:LYS214 4.3 39.3 1.0
HB2 A:ASN213 4.3 42.8 1.0
HA A:ASN213 4.4 42.4 1.0
HA2 A:GLY298 4.4 46.1 1.0
CA A:ASN213 4.5 42.3 1.0
O A:ARG297 4.5 51.5 1.0
CA A:ASN299 4.6 43.2 1.0
HB3 A:ASP237 4.6 32.8 1.0
HD1 A:PHE294 4.6 46.7 0.5
HD1 A:PHE294 4.6 46.7 0.5
N A:ILE215 4.7 40.9 1.0
O A:GLY235 4.7 45.2 1.0
HB2 A:ASP237 4.7 35.7 1.0
HG13 A:ILE215 4.8 45.1 1.0
HG23 A:VAL300 4.8 44.4 1.0
CE1 A:PHE294 4.9 46.8 0.5
CE1 A:PHE294 4.9 46.8 0.5
HG3 A:LYS214 4.9 39.0 1.0
C A:LYS214 4.9 42.8 1.0
CB A:ASN213 5.0 42.3 1.0
CG A:LYS214 5.0 39.2 1.0

Reference:

S.Bhattarai, J.Pippel, A.Meyer, M.Freundlieb, C.Schmies, A.Abdelrahman, A.Fiene, S.Y.Lee, H.Zimmermann, A.El-Tayeb, G.G.Yegutkin, N.Strater, C.E.Muller. X-Ray Co-Crystal Structure Guides the Way to Subnanomolar Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors For Cancer Immunotherapy Adv Ther 2019.
DOI: 10.1002/ADTP.201900075
Page generated: Tue Jul 16 14:34:11 2024

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