Receptor
PDB id Resolution Class Description Source Keywords
2QLU 2 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE II KINASE DOMAIN FROM HUMAN HOMO SAPIENS TGF-BETA ACTRIIB SERINE/THREONINE KINASE RECEPTOR ALTERNATIVE SPLICING ATP-BINDING DISEASE MUTATION GLYCOPROTEIN MAGNESIUM MANGANESE MEMBRANE METAL-BINDINGNUCLEOTIDE-BINDING SERINE/THREONINE-PROTEIN KINASE TRANSFERASE TRANSMEMBRANE
Ref.: CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE IIB KINASE DOMAIN FROM HUMAN AT 2.0 ANGSTROM RESOLUTION PROTEIN SCI. V. 16 2272 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:488;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
SO4 A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QLU 2 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE II KINASE DOMAIN FROM HUMAN HOMO SAPIENS TGF-BETA ACTRIIB SERINE/THREONINE KINASE RECEPTOR ALTERNATIVE SPLICING ATP-BINDING DISEASE MUTATION GLYCOPROTEIN MAGNESIUM MANGANESE MEMBRANE METAL-BINDINGNUCLEOTIDE-BINDING SERINE/THREONINE-PROTEIN KINASE TRANSFERASE TRANSMEMBRANE
Ref.: CRYSTAL STRUCTURE OF ACTIVIN RECEPTOR TYPE IIB KINASE DOMAIN FROM HUMAN AT 2.0 ANGSTROM RESOLUTION PROTEIN SCI. V. 16 2272 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
21 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
22 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QLU; Ligand: ADE; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 2qlu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3E8N VRA 20.3822
2 3E8N ATP 20.3822
3 3LXK MI1 27.2171
4 5XVG 8FX 30.0341
5 4NW6 2NS 30.8917
6 4TWP AXI 30.9963
7 5NKB 8ZT 31.0458
8 4GJ3 0XP 31.7881
9 2X2M X2M 32.1656
10 4AG8 AXI 32.1656
11 4P5Z Q7M 34.0764
12 6E2O S0L 34.2373
13 3G5D 1N1 36.3636
14 4U0I 0LI 39.172
15 5JGA 6KC 40.4459
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