Receptor
PDB id Resolution Class Description Source Keywords
1LCK 2.5 Å EC: 2.7.1.112 SH3-SH2 DOMAIN FRAGMENT OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 10 RESIDUE SYNTHETIC PHOSPHOTYROSYL P EPTIDE TEGQPYQPQPA HOMO SAPIENS COMPLEX (KINASE/PEPTIDE)
Ref.: STRUCTURE OF THE REGULATORY DOMAINS OF THE SRC-FAMILY TYROSINE KINASE LCK. NATURE V. 368 764 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU GLY GLN PTR GLN PRO GLN PRO ALA B:502;
 Valid;
 none;
 submit data
1094.02 n/a P(=O)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LCK 2.5 Å EC: 2.7.1.112 SH3-SH2 DOMAIN FRAGMENT OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 10 RESIDUE SYNTHETIC PHOSPHOTYROSYL P EPTIDE TEGQPYQPQPA HOMO SAPIENS COMPLEX (KINASE/PEPTIDE)
Ref.: STRUCTURE OF THE REGULATORY DOMAINS OF THE SRC-FAMILY TYROSINE KINASE LCK. NATURE V. 368 764 1994
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
2 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
3 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
4 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
5 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
6 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
9 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
10 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
11 1JYQ Kd = 2 nM MAZ PTR PTM ASN n/a n/a
12 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
13 1BHF Kd = 42 uM ACE 1PA GLU GLU ILE n/a n/a
14 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU GLY GLN PTR GLN PRO GLN PRO ALA 1 1
2 PRO GLN PTR GLU PTR ILE PRO ALA 0.611111 0.927536
3 PRO GLN PTR ILE PTR VAL PRO ALA 0.564626 0.914286
4 ASP GLY PTR MET PRO 0.547445 0.9
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.540881 0.914286
6 PRO GLN PTR GLU GLU ILE PRO ILE 0.54 0.955224
7 GLU VAL PTR GLU SER PRO 0.524823 0.9
8 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.523179 0.722222
9 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.513158 0.863014
10 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.512821 0.861111
11 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.5 0.913043
12 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.490798 0.773333
13 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.490323 0.69863
14 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.481928 0.901408
15 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.471831 0.818182
16 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.46988 0.7875
17 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.464968 0.797101
18 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.464286 0.753425
19 LYS PRO PHE PTR VAL ASN VAL NH2 0.45625 0.887324
20 ACE GLY LYS SER PHE SER LYS PRO ARG MYR 0.455621 0.716216
21 PTR VAL PRO MET LEU 0.452703 0.859155
22 ACE GLY LYS SER PHE SER LYS PRO ARG 0.45098 0.736111
23 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450617 0.828947
24 ALA THR PRO PHE GLN GLU 0.44898 0.75
25 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.44586 0.8
26 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.445783 0.802817
27 ALA CYS SEP PRO GLN PHE GLY 0.445161 0.84058
28 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.443787 0.777778
29 PHE SER ALA PTR PRO SER GLU GLU ASP 0.441558 0.859155
30 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.439024 0.764706
31 SER ASP PTR MET ASN MET THR PRO 0.4375 0.828947
32 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.426901 0.788732
33 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.425 0.863014
34 PRO ARG GLY TYR PRO GLY GLN VAL 0.424051 0.823529
35 GLN MET PRO THR GLU ASP GLU TYR 0.423313 0.756757
36 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.422619 0.788732
37 LYS PRO SEP GLN GLU LEU 0.422535 0.788732
38 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.418182 0.760563
39 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.416667 0.767123
40 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.416149 0.739726
41 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.415789 0.654762
42 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.415094 0.777778
43 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.414201 0.819444
44 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.412121 0.78481
45 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.411111 0.775
46 ASP GLU PTR GLU ASN VAL ASP 0.409722 0.710145
47 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.409091 0.722222
48 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.409091 0.7125
49 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.408046 0.802817
50 ARG THR PHE SER PRO THR TYR GLY LEU 0.406977 0.721519
51 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.406061 0.802817
52 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.404762 0.763889
53 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.404624 0.746667
54 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.404624 0.697368
55 GLU PHE SER PRO 0.404412 0.735294
56 SEP GLN GLU PTR 0.404412 0.731343
57 ACE PTR GLU DIY 0.40411 0.805556
58 6NA PTR VAL ASN VAL 9PR 0.403846 0.837838
59 SER SER TYR ARG ARG PRO VAL GLY ILE 0.402367 0.730769
60 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.402235 0.72
61 LEU THR GLU PTR VAL ALA THR ARG 0.40146 0.685714
62 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.401235 0.726027
63 GLU ALA ASP PRO THR GLY HIS SER TYR 0.40113 0.77027
64 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.4 0.777778
65 GLN ILE MET TYR ASN TYR PRO ALA MET 0.4 0.714286
66 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.4 0.717949
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LCK; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1lck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6WM1 ACE PTR 02K ASN PRA 45.2991
2 5GJH SER ASP PTR MET ASN MET THR PRO 48
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