Receptor
PDB id Resolution Class Description Source Keywords
3CD3 1.98 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF PHOSPHORYLATED HUMAN FELINE SARCOMA VIR ONCOGENE HOMOLOGUE (V-FES) IN COMPLEX WITH STAUROSPORINE ANC ONSENSUS PEPTIDE HOMO SAPIENS FES V-FES FUJINAMI AVIAN SARCOMA VIRAL ONCOGENE FELINEVIRUS ACTIVE SGC STRUCTURAL GENOMICS CONSORTIUM ATP-BINKINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN PROTO-ONCOGENEDOMAIN TRANSFERASE 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
ACE ILE TYR GLU SER LEU B:0;
Valid;
none;
submit data
663.725 n/a O=C([...
CL A:904;
A:905;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
STU A:901;
A:902;
A:903;
Valid;
Valid;
Valid;
none;
none;
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: ACE ILE TYR GLU SER LEU; Similar ligands found: 116
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ILE TYR GLU SER LEU 1 1
2 SER GLN TYR TYR TYR ASN SER LEU 0.588235 0.888889
3 ALA ARG THR GLU LEU TYR ARG SER LEU 0.57265 0.8
4 ASP ALA ASP GLU TYR LEU 0.563107 0.843137
5 LEU ALA ILE TYR SER 0.56 0.9
6 ACE 1PA GLU GLU ILE 0.542553 0.72549
7 K26 0.537634 0.612903
8 ACE ILE GLU SER THR GLU ILE 0.536842 0.823529
9 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.536585 0.766667
10 TYR GLN SER LYS LEU 0.528846 0.90566
11 GLU VAL TYR GLU SER 0.519608 0.9
12 TYR ASP GLN ILE LEU 0.514286 0.88
13 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.508621 0.849057
14 SER ILE ILE ASN PHE GLU LYS LEU 0.5 0.818182
15 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.492188 0.875
16 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.491525 0.833333
17 SER ASP TYR GLN ARG LEU 0.490909 0.775862
18 THR ASN GLU TYR TYR VAL 0.49 0.811321
19 SER GLU LEU GLU ILE LYS ARG TYR 0.488 0.816667
20 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.487603 0.813559
21 SER SER ILE GLU PHE ALA ARG LEU 0.484127 0.762712
22 SER ILE ILE GLN PHE GLU HIS LEU 0.483871 0.766667
23 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.483871 0.884615
24 ASP GLU LEU GLU ILE LYS ALA TYR 0.483607 0.851852
25 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.483051 0.888889
26 SER GLY ILE PHE LEU GLU THR SER 0.482143 0.901961
27 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.481481 0.807692
28 GLY GLY LYS LYS LYS TYR GLN LEU 0.477876 0.8
29 GLY GLY LYS LYS LYS TYR LYS LEU 0.472222 0.8
30 CYS THR GLU LEU LYS LEU SER ASP TYR 0.472 0.872727
31 SER ILE ILE GLY PHE GLU LYS LEU 0.471545 0.833333
32 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.46875 0.888889
33 GLU ILE ILE ASN PHE GLU LYS LEU 0.467213 0.763636
34 SER LEU TYR ASN THR ILE ALA THR LEU 0.466667 0.923077
35 GLY ASN TYR SER PHE TYR ALA LEU 0.464912 0.821429
36 SER SER VAL ILE GLY VAL TRP TYR LEU 0.462687 0.8
37 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.460993 0.710145
38 SER GLU ILE GLU PHE ALA ARG LEU 0.460317 0.775862
39 PHE LEU SER TYR LYS 0.460177 0.854545
40 PHE ASN GLU LEU SER HIS LEU 0.458716 0.758621
41 GLU LEU LYS ARG LYS MET ILE TYR MET 0.458647 0.703125
42 GLU GLU GLN GLU GLU TYR 0.457447 0.745098
43 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.455882 0.666667
44 GLU GLN TYR LYS PHE TYR SER VAL 0.454545 0.839286
45 SER LEU TYR LEU THR VAL ALA THR LEU 0.452174 0.882353
46 THR ASN GLU PHE TYR PHE 0.451923 0.754717
47 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.450382 0.842105
48 ACE PTR GLU GLU ILE GLU 0.448598 0.683333
49 THR ASN GLU TYR LYS VAL 0.446429 0.833333
50 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.446281 0.821429
51 ACE TYR PRO ILE GLN GLU THR 0.445312 0.676923
52 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.445312 0.849057
53 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.439394 0.714286
54 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.438462 0.867925
55 GLU LEU ASP LYS TYR ALA SER 0.438017 0.87037
56 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.438017 0.8
57 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.437037 0.705882
58 THR PRO TYR ASP ILE ASN GLN MET LEU 0.43662 0.671429
59 SER LEU TYR ASN THR VAL ALA THR LEU 0.434426 0.884615
60 GLY SER TYR LEU VAL THR SER VAL 0.433628 0.867925
61 GLY GLY LYS LYS LYS TYR ARG LEU 0.433333 0.721311
62 GLY GLY LYS LYS ARG TYR LYS LEU 0.433333 0.721311
63 GLY GLY ARG LYS LYS TYR LYS LEU 0.433333 0.721311
64 SER LEU ARG PHE LEU TYR GLU GLY 0.433071 0.786885
65 SER LEU TYR ASN VAL VAL ALA THR LEU 0.430894 0.884615
66 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.430657 0.786885
67 MET LEU ILE TYR SER MET TRP GLY LYS 0.430464 0.731343
68 ACE VAL LYS GLU SER LEU VAL 0.429907 0.773585
69 THR ASN GLU PHE TYR ALA 0.429825 0.796296
70 ASP ILE ASN TYR TYR THR SER GLU PRO 0.42963 0.705882
71 GLU LEU ASN ARG LYS MET ILE TYR MET 0.429577 0.723077
72 SER SER VAL VAL GLY VAL TRP TYR LEU 0.428571 0.783333
73 VAL GLN GLN GLU SER SER PHE VAL MET 0.428571 0.785714
74 ASP PHE GLU GLU ILE 0.428571 0.745098
75 FME TYR PHE ILE ASN ILE LEU THR LEU 0.427481 0.810345
76 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.427419 0.655738
77 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.426471 0.7
78 ALA ILE PHE GLN SER SER MET THR LYS 0.426357 0.762712
79 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.425373 0.827586
80 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.422764 0.814815
81 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.422018 0.716667
82 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.421769 0.720588
83 ASP PHE GLU ASP TYR GLU PHE ASP 0.419643 0.714286
84 ARG GLY TYR VAL TYR GLN GLY LEU 0.418605 0.721311
85 LEU PRO SER PHE GLU THR ALA LEU 0.41791 0.692308
86 GLN SER TYR TPO VAL 0.417391 0.79661
87 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.415385 0.87037
88 GLU ASN LEU TYR PHE GLN 0.415254 0.814815
89 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.413793 0.826923
90 PRO GLU SEP LEU GLU SER CYS PHE 0.413223 0.733333
91 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.413223 0.777778
92 THR PRO ASP TYR PHE LEU 0.412281 0.75
93 ASP ILE ALA TYR TYR THR SER GLU PRO 0.412214 0.716418
94 SER SER ARG LYS GLU TYR TYR ALA 0.411765 0.677419
95 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.411348 0.611111
96 TYR GLY GLY PHE LEU 0.410714 0.781818
97 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.410448 0.79661
98 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.408451 0.725806
99 ALA GLU THR PHE TYR VAL ASP GLY 0.408333 0.830189
100 THR LYS ASN TYR LYS GLN PHE SER VAL 0.408 0.824561
101 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.407692 0.839286
102 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.406897 0.774194
103 GLU ASN GLN LYS GLU TYR PHE PHE 0.40678 0.736842
104 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.405797 0.75
105 ACE GLN LEU VAL THR SER LEU 0.40566 0.807692
106 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.404762 0.8
107 LEU ALA SER LEU GLU SER GLN SER 0.401869 0.788462
108 ALA THR ALA ALA ALA THR GLU ALA TYR 0.401786 0.843137
109 ACE ASP LEU GLN THR SER ILE 0.401786 0.826923
110 ACE VAL PHE PHE ALA GLU ASP NH2 0.401786 0.711538
111 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.40146 0.75
112 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.4 0.662162
113 TYR SER ALA 0.4 0.84
114 GLU LEU ARG ARG LYS MET MET TYR MET 0.4 0.676923
115 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.4 0.775862
116 ASP SEP TYR GLU VAL LEU ASP LEU 0.4 0.779661
Ligand no: 2; 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: ACE ILE TYR GLU SER LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; 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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