Receptor
PDB id Resolution Class Description Source Keywords
4H1Y 1.58 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73): CRYSTAL FORM II (OPEN) IN WITH PSB11552 HOMO SAPIENS DIMERIC NUCLEOTIDASE HYDROLASE AMP BINDING ZINC BINDINGEXTRACELLULAR
Ref.: CRYSTAL STRUCTURE OF THE HUMAN ECTO-5'-NUCLEOTIDASE INSIGHTS INTO THE REGULATION OF PURINERGIC SIGNALIN STRUCTURE V. 20 2161 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0YQ P:603;
Valid;
none;
submit data
473.391 C17 H23 N5 O11 C1=CN...
CA P:606;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL P:605;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL P:604;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN P:601;
P:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H2F 1.85 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73): CRYSTAL FORM I (OPEN) IN WITH ADENOSINE HOMO SAPIENS DIMER HYDROLASE PHOSPHATASE EXTRACELLULAR
Ref.: CRYSTAL STRUCTURE OF THE HUMAN ECTO-5'-NUCLEOTIDASE INSIGHTS INTO THE REGULATION OF PURINERGIC SIGNALIN STRUCTURE V. 20 2161 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0YQ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 0YQ 1 1
2 UUA 0.547945 0.8
3 U 0.435897 0.835821
4 URI 0.435897 0.835821
5 CJB 0.419753 0.794118
6 N3E 0.402174 0.884058
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H2F; Ligand: ADN; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4h2f.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1A5Z OXM 0.02963 0.40117 1.88088
2 1V5F TPP 0.008425 0.44664 2.01465
3 1V5F FAD 0.008425 0.44664 2.01465
4 2GMM MAN MAN 0.02748 0.42271 2.38095
5 4M5P MLA 0.03742 0.40883 2.7027
6 3ZPG 5GP 0.03092 0.40639 3.14136
7 3TKA CTN 0.01105 0.44342 3.17003
8 2WGC SIA GAL BGC 0.02822 0.42318 3.50877
9 2IZ1 ATR 0.01158 0.40877 4.00844
10 2AMV BIN 0.008925 0.40968 4.21245
11 3MAG 3MA 0.02507 0.41805 4.23453
12 3R51 MMA 0.001096 0.47908 4.375
13 3RL3 5GP 0.000747 0.42143 4.39189
14 2EB5 OXL 0.005898 0.42182 4.49438
15 3IB8 AMP 0.0003324 0.4362 4.54545
16 4RW3 TDA 0.0426 0.40488 4.63576
17 2Q8H TF4 0.02902 0.40779 4.6683
18 1BTN I3P 0.0187 0.4362 4.71698
19 1II7 DA 0.000001124 0.64682 5.1051
20 3QDT A2G GAL 0.01044 0.42305 5.59441
21 3QDY CBS 0.01945 0.40411 5.59441
22 4RJK PYR 0.01121 0.42156 5.67766
23 1GJW GLC 0.01787 0.40583 6.41026
24 1R6D NAD 0.01433 0.40395 6.52819
25 1YOA FMN 0.004616 0.46652 6.91824
26 1TUV VK3 0.02734 0.4091 7.01754
27 2OFE NAG 0.01346 0.40586 7.04225
28 2ZO9 MLI 0.000001776 0.62649 8.39416
29 2C31 ADP 0.007544 0.42477 8.79121
30 3UEC ALA ARG TPO LYS 0.01588 0.4082 8.90411
31 4F8L GAL 0.03794 0.41603 8.96552
32 4J6O CIT 0.0006628 0.48083 9.09091
33 4DHL 0K7 0.001897 0.46813 9.38967
34 1XX4 BAM 0.02364 0.41229 11.1111
35 1SS4 GSH 0.03943 0.41642 12.4183
36 1SS4 CIT 0.006135 0.40739 12.4183
37 4OWK NGA 0.02113 0.41174 13.0435
38 4NAT ADP 0.0262 0.40692 13.125
39 4PEG 5GP 0.004243 0.44667 17.2222
40 2V5E SCR 0.01417 0.4311 20.7921
41 1ULE GLA GAL NAG 0.002934 0.4495 22
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