Receptor
PDB id Resolution Class Description Source Keywords
4LOQ 2.32 Å EC: 2.7.11.24 STRUCTURAL BASIS OF AUTOACTIVATION OF P38 ALPHA INDUCED BY T (TETRAGONAL CRYSTAL FORM WITH BOUND SULPHATE) MUS MUSCULUS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC PRKINASE KINASE-REGULATORY PROTEIN COMPLEX MAPK AUTOACTIVAAUTOPHOSPHORYLATION TRANSFERASE
Ref.: MECHANISM AND CONSEQUENCE OF THE AUTOACTIVATION OF MITOGEN-ACTIVATED PROTEIN KINASE PROMOTED BY TAB1. NAT.STRUCT.MOL.BIOL. V. 20 1182 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SB4 B:401;
A:401;
C:401;
D:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
338.382 C18 H19 F N6 c1cc(...
SO4 D:403;
B:402;
D:402;
A:403;
C:403;
B:403;
C:402;
A:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO B:405;
B:406;
B:407;
A:404;
D:404;
C:404;
B:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LOO 1.95 Å EC: 2.7.11.24 STRUCTURAL BASIS OF AUTOACTIVATION OF P38 ALPHA INDUCED BY T (MONOCLINIC CRYSTAL FORM) MUS MUSCULUS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC PRKINASE KINASE-REGULATORY PROTEIN COMPLEX MAPK AUTOACTIVAAUTOPHOSPHORYLATION TRANSFERASE
Ref.: MECHANISM AND CONSEQUENCE OF THE AUTOACTIVATION OF MITOGEN-ACTIVATED PROTEIN KINASE PROMOTED BY TAB1. NAT.STRUCT.MOL.BIOL. V. 20 1182 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4LOQ - SB4 C18 H19 F N6 c1cc(ccc1c....
2 4LOP - SB4 C18 H19 F N6 c1cc(ccc1c....
3 4LOO - SB4 C18 H19 F N6 c1cc(ccc1c....
4 5O90 - SB4 C18 H19 F N6 c1cc(ccc1c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4LOQ - SB4 C18 H19 F N6 c1cc(ccc1c....
2 4LOP - SB4 C18 H19 F N6 c1cc(ccc1c....
3 4LOO - SB4 C18 H19 F N6 c1cc(ccc1c....
4 5O90 - SB4 C18 H19 F N6 c1cc(ccc1c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4LOQ - SB4 C18 H19 F N6 c1cc(ccc1c....
2 4LOP - SB4 C18 H19 F N6 c1cc(ccc1c....
3 4LOO - SB4 C18 H19 F N6 c1cc(ccc1c....
4 5O90 - SB4 C18 H19 F N6 c1cc(ccc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SB4; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SB4 1 1
2 0CK 0.760563 0.867925
3 JQP 0.62069 0.945455
4 2RQ 0.606742 0.742424
5 JQY 0.6 0.945455
6 2RJ 0.580645 0.765625
7 SB0 0.554217 0.632353
8 SB5 0.525 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: SB4; Similar ligands found: 17
No: Ligand Similarity coefficient
1 2E1 0.9127
2 SB6 0.9076
3 5DH 0.8933
4 VGC 0.8914
5 5C7 0.8824
6 6WQ 0.8816
7 SFI 0.8815
8 5J2 0.8815
9 1CQ 0.8798
10 XBR 0.8774
11 IMN 0.8713
12 BSM 0.8707
13 1EK 0.8668
14 I47 0.8663
15 5DJ 0.8656
16 2GG 0.8569
17 WOW 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LOO; Ligand: SB4; 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: 4loo.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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