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Zinc in PDB 6xuq: Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV

Enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV

All present enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV:
3.1.3.5;

Protein crystallography data

The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV, PDB code: 6xuq was solved by N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.21 / 1.97
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 53.090, 93.850, 235.660, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 23.9

Other elements in 6xuq:

The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV also contains other interesting chemical elements:

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

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV (pdb code 6xuq). 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 Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV, PDB code: 6xuq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6xuq

Go back to Zinc Binding Sites List in 6xuq
Zinc binding site 1 out of 2 in the Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:68.9
occ:1.00
 OD1 A:ASP36 2.1 58.8 1.0
O4 A:O1T604 2.1 55.9 1.0
NE2 A:HIS38 2.3 53.4 1.0
O A:HOH703 2.4 50.5 1.0
OD2 A:ASP85 2.5 51.7 1.0
CG A:ASP36 3.1 54.2 1.0
CE1 A:HIS38 3.1 53.0 1.0
P1 A:O1T604 3.2 55.0 1.0
CG A:ASP85 3.3 55.1 1.0
O3 A:O1T604 3.3 59.2 1.0
CB A:ASP85 3.4 47.9 1.0
ZN A:ZN602 3.4 58.9 1.0
CD2 A:HIS38 3.5 53.6 1.0
CB A:ASP36 3.6 50.0 1.0
C4 A:O1T604 3.9 56.4 1.0
OD1 A:ASN245 4.0 57.9 1.0
OD2 A:ASP36 4.1 58.1 1.0
NE2 A:HIS220 4.1 52.5 1.0
CE1 A:HIS220 4.2 51.9 1.0
CD2 A:HIS118 4.2 51.5 1.0
CA A:ASP36 4.3 49.5 1.0
O A:HIS243 4.3 55.7 1.0
ND1 A:HIS38 4.3 53.6 1.0
O5 A:O1T604 4.5 60.1 1.0
CG A:HIS38 4.5 52.0 1.0
OD1 A:ASP85 4.5 57.3 1.0
NH1 A:ARG395 4.5 48.4 1.0
O6 A:O1T604 4.5 55.2 1.0
CA A:HIS243 4.6 52.9 1.0
NE2 A:HIS118 4.6 51.3 1.0
C A:HIS243 4.9 56.4 1.0
CA A:ASP85 4.9 47.5 1.0
ND1 A:HIS243 4.9 58.9 1.0

Zinc binding site 2 out of 2 in 6xuq

Go back to Zinc Binding Sites List in 6xuq
Zinc binding site 2 out of 2 in the Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Ecto-5'-Nucleotidase (CD73) in Complex with A1618 (Compound 1B in Publication) in the Closed State in Crystal Form IV within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn602

b:58.9
occ:1.00
 O3 A:O1T604 2.1 59.2 1.0
ND1 A:HIS243 2.1 58.9 1.0
NE2 A:HIS220 2.2 52.5 1.0
OD2 A:ASP85 2.2 51.7 1.0
OD1 A:ASN117 2.3 58.3 1.0
CD2 A:HIS220 3.0 52.4 1.0
CE1 A:HIS243 3.0 59.2 1.0
CG A:ASP85 3.2 55.1 1.0
CG A:HIS243 3.3 57.5 1.0
CE1 A:HIS220 3.3 51.9 1.0
CG A:ASN117 3.3 59.9 1.0
P1 A:O1T604 3.4 55.0 1.0
ZN A:ZN601 3.4 68.9 1.0
CA A:HIS243 3.7 52.9 1.0
ND2 A:ASN117 3.7 48.5 1.0
CB A:HIS243 3.7 53.9 1.0
OD1 A:ASP85 3.7 57.3 1.0
O4 A:O1T604 3.8 55.9 1.0
C4 A:O1T604 3.8 56.4 1.0
OD1 A:ASP36 4.0 58.8 1.0
CG A:HIS220 4.2 52.4 1.0
O A:HIS243 4.2 55.7 1.0
NE2 A:HIS243 4.2 59.8 1.0
ND1 A:HIS220 4.3 53.7 1.0
CD2 A:HIS243 4.3 60.0 1.0
CB A:ASP85 4.4 47.9 1.0
CD2 A:HIS118 4.4 51.5 1.0
C A:HIS243 4.5 56.4 1.0
O5 A:O1T604 4.5 60.1 1.0
N A:ASN117 4.6 51.0 1.0
CB A:ASN117 4.6 51.4 1.0
N A:HIS243 4.6 52.1 1.0
NE2 A:HIS118 4.9 51.3 1.0

Reference:

J.W.Beatty, E.A.Lindsey, R.Thomas-Tran, L.Debien, D.Mandal, J.L.Jeffrey, A.T.Tran, J.Fournier, S.D.Jacob, X.Yan, S.L.Drew, E.Ginn, A.Chen, A.T.Pham, S.Zhao, L.Jin, S.W.Young, N.P.Walker, M.R.Leleti, S.Moschutz, N.Strater, J.P.Powers, K.V.Lawson. Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32212732
DOI: 10.1021/ACS.JMEDCHEM.9B01713
Page generated: Tue Oct 29 11:13:54 2024

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