Receptor
PDB id Resolution Class Description Source Keywords
6TW0 2.5 Å EC: 3.1.3.5 HUMAN CD73 (ECTO 5'-NUCLEOTIDASE) IN COMPLEX WITH PSB12690 ( DERIVATIVE, COMPOUND 10 IN PUBLICATION) IN THE CLOSED STATE HOMO SAPIENS NUCLEOTIDE ANALOG EN 5NT COMPLEX HYDROLASE
Ref.: 2-SUBSTITUTED ALPHA , BETA-METHYLENE-ADP DERIVATIVE COMPETITIVE ECTO-5'-NUCLEOTIDASE (CD73) INHIBITORS VARIABLE BINDING MODES. J.MED.CHEM. V. 63 2941 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:602;
A:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
NYZ A:603;
 Valid;
 none;
 Ki = 38.8 nM
441.228 C11 H17 N5 O10 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Z9D 1.9 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73) IN COMPLEX WITH AOPCP DERI AB680 (COMPOUND 55 IN PUBLICATION) IN THE CLOSED FORM (CRYSI II) HOMO SAPIENS ZINC ENZYME NUCLEOTIDE ANALOG INHIBITOR ARCUS BIOSCIENCESHYDROLASE
Ref.: DISCOVERY OF AB680: A POTENT AND SELECTIVE INHIBITO CD73. J.MED.CHEM. V. 63 11448 2020
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NYZ; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 NYZ 1 1
2 GP2 0.571429 0.974359
3 AP2 0.516854 0.923077
4 A12 0.516854 0.923077
5 O02 0.494737 0.888889
6 G2P 0.48 0.974359
7 G2Q 0.461538 0.949367
8 CZF 0.459184 0.922078
9 93A 0.457447 0.804598
10 GCP 0.455446 0.961538
11 C2R 0.443182 0.871795
12 AMZ 0.443182 0.883117
13 G 0.4375 0.923077
14 5GP 0.4375 0.923077
15 NIA 0.433333 0.797619
16 APC 0.428571 0.923077
17 O05 0.425926 0.818182
18 GNH 0.425743 0.924051
19 RBY 0.424242 0.898734
20 ADV 0.424242 0.898734
21 GP3 0.42 0.9125
22 ACP 0.418367 0.910256
23 GDP 0.415842 0.935897
24 38V 0.414062 0.95
25 6CG 0.408163 0.864198
26 GZ0 0.40678 0.91358
27 GMV 0.403846 0.9125
28 GTP 0.403846 0.935897
29 G1R 0.4 0.924051
Similar Ligands (3D)
Ligand no: 1; Ligand: NYZ; Similar ligands found: 7
No: Ligand Similarity coefficient
1 ADP 0.9560
2 CUU 0.9099
3 DAT 0.8993
4 IMU 0.8942
5 AMP 0.8731
6 AGS 0.8703
7 FMP 0.8635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Z9D; Ligand: QDH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6z9d.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6Z9D; Ligand: QDH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6z9d.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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