Receptor
PDB id Resolution Class Description Source Keywords
6ael 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ENPP1 IN COMPLEX WITH 3'3'-CGAMP MUS MUSCULUS ENZYME PHOSHODIESTERASE CGAMP CGAS-STING CYCLIC GMP-AMPIMMUNOSUPPRESSANT
Ref.: STRUCTURAL INSIGHTS INTO CGAMP DEGRADATION BY ECTO-NUCLEOTIDE PYROPHOSPHATASE PHOSPHODIESTERASE 1 NAT COMMUN V. 9 4424 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1020;
A:1023;
A:1018;
A:1022;
A:1019;
A:1024;
A:1017;
A:1021;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:1013;
A:1014;
A:1016;
A:1011;
A:1012;
A:1015;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
ZN A:1008;
A:1009;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
NAG A:1002;
A:1003;
A:1001;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
4BW A:1007;
 Valid;
 none;
 submit data
674.411 C20 H24 N10 O13 P2 c1nc(...
NAG NAG MAN B:1;
 Valid;
 none;
 submit data
n/a n/a
CA A:1010;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AEK 1.8 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ENPP1 IN COMPLEX WITH PAPG MUS MUSCULUS ENZYME PHOSHODIESTERASE CGAMP CGAS-STING CYCLIC GMP-AMPIMMUNOSUPPRESSANT
Ref.: STRUCTURAL INSIGHTS INTO CGAMP DEGRADATION BY ECTO-NUCLEOTIDE PYROPHOSPHATASE PHOSPHODIESTERASE 1 NAT COMMUN V. 9 4424 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6AEK - A G n/a n/a
2 6AEL - 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6AEK - A G n/a n/a
2 6AEL - 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 6W35 Ki = 12 nM SKV C28 H28 F4 N6 O4 CC(C)[C@H]....
4 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
5 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
6 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
7 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
8 6LEH ic50 = 3.3 nM EAR C17 H16 Cl N3 O3 CCOC(=O)CN....
9 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
10 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
11 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
12 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
13 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
14 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
15 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
16 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
17 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
18 6Y5M ic50 = 9.6 nM O9W C24 H26 Cl F N6 O Cc1nnn(n1)....
19 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
20 5MHP Ki = 15 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
21 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
22 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
23 5DLV ic50 = 10.4 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
24 6F2V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
25 6F2Y - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
26 6F30 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
27 6AEK - A G n/a n/a
28 6AEL - 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
29 6C02 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4BW; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 4BW 1 1
2 1YD 1 1
3 4UR 0.868687 1
4 C2E 0.806818 1
5 35G 0.806818 0.986111
6 PCG 0.806818 0.986111
7 1YC 0.752475 0.972222
8 CMP 0.727273 0.902778
9 2BA 0.727273 0.916667
10 1SY 0.646018 1
11 5GP 5GP 0.632653 0.958904
12 KT2 0.62931 1
13 RP1 0.580645 0.844156
14 SP1 0.580645 0.844156
15 G3A 0.53913 0.947368
16 G5P 0.534483 0.947368
17 6SW 0.524272 0.944444
18 1OR 0.509259 0.741176
19 6J7 0.490566 0.934211
20 APC G U 0.462687 0.909091
21 GMP 0.454545 0.828947
22 7CH 0.447619 0.888889
23 6SX 0.443396 0.861111
24 N6R 0.442623 0.831169
25 N6S 0.442623 0.831169
26 6SZ 0.435185 0.916667
27 SGP 0.435185 0.825
28 3GP 0.416667 0.92
29 G 0.409091 0.933333
30 5GP 0.409091 0.933333
31 6JR 0.406504 0.944444
32 75G 0.405405 0.8125
33 2GP 0.40367 0.907895
34 AF2 AF2 AF2 AF2 AF2 AF2 0.40367 0.792208
35 ACK 0.4 0.813333
Ligand no: 2; Ligand: NAG NAG MAN; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: 4BW; Similar ligands found: 1
No: Ligand Similarity coefficient
1 A G 0.8897
Ligand no: 2; Ligand: NAG NAG MAN; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NAG NAG MAN 1.0000
2 NAG NAG BMA 0.9101
3 NAG NAG NAG 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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