Receptor
PDB id Resolution Class Description Source Keywords
3BKB 1.78 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF HUMAN FELINE SARCOMA VIRAL ONCOGENE HOM FES) HOMO SAPIENS FES V-FES FUJINAMI AVIAN SARCOMA VIRAL ONCOGENE FELINEVIRUS SGC STRUCTURAL GENOMICS CONSORTIUM ATP-BINDING KINUCLEOTIDE-BINDING PHOSPHOPROTEIN PROTO-ONCOGENE SH2 DOMTRANSFERASE TYROSINE-PROTEIN KINASE
Ref.: STRUCTURAL COUPLING OF SH2-KINASE DOMAINS LINKS FES SUBSTRATE RECOGNITION AND KINASE ACTIVATION CELL(CAMBRIDGE,MASS.) V. 134 793 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:4;
A:5;
A:6;
A:7;
A:8;
A:823;
A:824;
A:825;
 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)...
SO4 A:1;
A:2;
A:3;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
STU A:826;
 Valid;
 none;
 submit data
466.531 C28 H26 N4 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E93 1.84 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF HUMAN FELINE SARCOMA VIRAL ONCOGENE HOM FES)IN COMPLEX WITH TAE684 HOMO SAPIENS V-FES FUJINAMI AVIAN SARCOMA VIRAL ONCOGENE FELINE SARCVIRUS ATP-BINDING KINASE NUCLEOTIDE-BINDING PHOSPHOPROTPROTO-ONCOGENE SH2 DOMAIN TRANSFERASE TYROSINE-PROTEIN KTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SMALL-MOLECULE INHIBITORS OF THE C-FES PROTEIN-TYRO KINASE. CHEM.BIOL. V. 19 529 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
5 6JMF - 9FC C20 H24 N6 O Cc1cccc(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
5 6JMF - 9FC C20 H24 N6 O Cc1cccc(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4E93 ic50 = 45.8 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
2 3BKB - STU C28 H26 N4 O3 C[C@@]12[C....
3 3CD3 - STU C28 H26 N4 O3 C[C@@]12[C....
4 3CBL - STU C28 H26 N4 O3 C[C@@]12[C....
5 6JMF - 9FC C20 H24 N6 O Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 STU 1 1
2 UCN 0.666667 0.892308
3 KSA 0.535714 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: STU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UCM 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E93; Ligand: GUI; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 4e93.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4H3P ANP 25.6906
2 1O9U ADZ 27.7143
3 1PHK ATP 28.1879
4 5JZJ AN2 30.6397
5 6YLC OXW 31.0345
6 4CFU 2WC 32.3432
7 6GUE FB8 32.4503
8 4BCN T9N 32.6667
9 1U5R ATP 33.046
10 1UNH IXM 34.589
11 5LPB ADP 35.473
12 5AX9 4KT 37.013
13 2VN9 GVD 37.8738
14 5WNL STU 38.0117
15 3DAK ANP 43.4483
16 6F3G CJN 44.0678
17 1JPA ANP 48.0769
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