Receptor
PDB id Resolution Class Description Source Keywords
6LRK 2.25 Å EC: 2.7.7.86 HUMAN CGAS CATALYTIC DOMAIN BOUND WITH COMPOUND 40 HOMO SAPIENS CGAS INHIBITOR COMPLEX STRUCTURE DNA BINDING PROTEIN
Ref.: IN SILICO SCREENING-BASED DISCOVERY OF NOVEL INHIBI HUMAN CYCLIC GMP-AMP SYNTHASE: A CROSS-VALIDATION S MOLECULAR DOCKING AND EXPERIMENTAL TESTING. J.CHEM.INF.MODEL. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:602;
B:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
ER6 A:601;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
295.336 C17 H17 N3 O2 c1ccc...
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: ER6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ER6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ER6; Similar ligands found: 32
No: Ligand Similarity coefficient
1 7M2 0.9043
2 6XC 0.8964
3 RFZ 0.8937
4 SGV 0.8882
5 NAR 0.8854
6 ZJB 0.8848
7 MG7 0.8832
8 HO4 0.8827
9 DLZ 0.8805
10 6BD 0.8780
11 TO1 0.8777
12 RPP 0.8742
13 XY2 0.8737
14 5NB 0.8730
15 3AK 0.8729
16 8HG 0.8726
17 78P 0.8723
18 AD3 0.8715
19 YM6 0.8700
20 3D1 0.8695
21 3BH 0.8691
22 FTU 0.8691
23 ADN 0.8678
24 2FA 0.8657
25 4P8 0.8644
26 GMP 0.8610
27 9T6 0.8605
28 EYM 0.8591
29 NWW 0.8565
30 H7S 0.8555
31 EYA 0.8539
32 5MD 0.8538
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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