Receptor
PDB id Resolution Class Description Source Keywords
4O67 2.44 Å EC: 2.7.7.86 HUMAN CYCLIC GMP-AMP SYNTHASE (CGAS) IN COMPLEX WITH GAMP HOMO SAPIENS IMMUNE RESPONSE TRANSFERASE
Ref.: THE CYTOSOLIC DNA SENSOR CGAS FORMS AN OLIGOMERIC C WITH DNA AND UNDERGOES SWITCH-LIKE CONFORMATIONAL C THE ACTIVATION LOOP. CELL REP V. 6 421 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:602;
B:1102;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
1SY A:601;
B:1101;
Valid;
Valid;
none;
none;
submit data
674.411 C20 H24 N10 O13 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MJW 2.41 Å EC: 2.7.7.86 HUMAN CGAS CATALYTIC DOMAIN BOUND WITH THE INHIBITOR G150 HOMO SAPIENS HUMAN CGAS DNA SENSOR INHIBITOR IMMUNE SYSTEM TRANSFERASTRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF HUMAN CGAS-SPECIFIC SMALL-MOLECULE I FOR REPRESSION OF DSDNA-TRIGGERED INTERFERON EXPRES NAT COMMUN V. 10 2261 2019
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6O47 - LLS C19 H12 Cl2 N4 O3 Cc1c(c(n(n....
2 6MJU ic50 = 0.0275 uM JUM C16 H14 Cl2 N4 O2 c1c(c2c3c(....
3 4O67 - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 6MJW ic50 = 0.0102 uM JUJ C18 H16 Cl2 N4 O2 c1cc(ncc1c....
5 6LRK - ER6 C17 H17 N3 O2 c1ccc2c(c1....
6 6LRI - EQR C14 H12 N4 O5 c1ccc2c(c1....
7 6LRC ic50 = 2.08 uM KHM C20 H20 N4 O4 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6O47 - LLS C19 H12 Cl2 N4 O3 Cc1c(c(n(n....
2 6MJU ic50 = 0.0275 uM JUM C16 H14 Cl2 N4 O2 c1c(c2c3c(....
3 4O67 - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 6MJW ic50 = 0.0102 uM JUJ C18 H16 Cl2 N4 O2 c1cc(ncc1c....
5 6LRK - ER6 C17 H17 N3 O2 c1ccc2c(c1....
6 6LRI - EQR C14 H12 N4 O5 c1ccc2c(c1....
7 6LRC ic50 = 2.08 uM KHM C20 H20 N4 O4 c1ccc(cc1)....
8 4JLZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6O47 - LLS C19 H12 Cl2 N4 O3 Cc1c(c(n(n....
2 6MJU ic50 = 0.0275 uM JUM C16 H14 Cl2 N4 O2 c1c(c2c3c(....
3 4O67 - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 6MJW ic50 = 0.0102 uM JUJ C18 H16 Cl2 N4 O2 c1cc(ncc1c....
5 6LRK - ER6 C17 H17 N3 O2 c1ccc2c(c1....
6 6LRI - EQR C14 H12 N4 O5 c1ccc2c(c1....
7 6LRC ic50 = 2.08 uM KHM C20 H20 N4 O4 c1ccc(cc1)....
8 7BUJ - GTP 5GP n/a n/a
9 4JLZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1SY; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 1SY 1 1
2 4UR 0.695652 1
3 2BA 0.653061 0.916667
4 CMP 0.653061 0.902778
5 1YD 0.646018 1
6 4BW 0.646018 1
7 1YC 0.612069 0.972222
8 KT2 0.519084 1
9 RP1 0.509615 0.844156
10 SP1 0.509615 0.844156
11 35G 0.495575 0.986111
12 PCG 0.495575 0.986111
13 C2E 0.495575 1
14 1OR 0.453782 0.741176
15 9BG 0.452555 0.947368
16 C2X 0.435028 0.8
17 38V 0.424658 0.911392
18 N6S 0.419847 0.831169
19 N6R 0.419847 0.831169
20 6SX 0.417391 0.861111
21 6SW 0.415254 0.944444
22 6SZ 0.410256 0.916667
23 7CH 0.408696 0.888889
24 6JR 0.407692 0.944444
25 6J7 0.4 0.934211
Similar Ligands (3D)
Ligand no: 1; Ligand: 1SY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MJW; Ligand: JUJ; 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: 6mjw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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