Receptor
PDB id Resolution Class Description Source Keywords
6RX2 1.82 Å NON-ENZYME: OTHER FRAGMENT AZ-005 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KM2 A:305;
 Valid;
 none;
 submit data
248.347 C12 H16 N4 S [H]/N...
MG A:301;
A:303;
A:302;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
CA A:304;
 Invalid;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RL3 1.3 Å NON-ENZYME: OTHER FRAGMENT AZ-003 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KM2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KM2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KM2; Similar ligands found: 37
No: Ligand Similarity coefficient
1 LF5 0.9389
2 K6B 0.9180
3 Q8D 0.9105
4 GNJ 0.9088
5 VKE 0.9065
6 Q8G 0.9046
7 9XZ 0.9044
8 LJW 0.9011
9 FUJ 0.8970
10 HKK 0.8948
11 JHY 0.8948
12 8RK 0.8945
13 K6N 0.8929
14 SU9 0.8901
15 SW4 0.8899
16 5KN 0.8879
17 EY7 0.8847
18 6JO 0.8827
19 V2Z 0.8803
20 ET0 0.8791
21 PZB 0.8782
22 JTF 0.8744
23 K4T 0.8740
24 0SX 0.8737
25 CX4 0.8729
26 60L 0.8717
27 62D 0.8714
28 EV3 0.8709
29 6JJ 0.8676
30 2XY 0.8660
31 L07 0.8657
32 8EQ 0.8650
33 IR8 0.8648
34 WUL 0.8642
35 3C5 0.8631
36 0H5 0.8557
37 4QX 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RL3; Ligand: K48; 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: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RL3; Ligand: K48; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback