Receptor
PDB id Resolution Class Description Source Keywords
1LKK 1 Å EC: 2.7.1.112 HUMAN P56-LCK TYROSINE KINASE SH2 DOMAIN IN COMPLEX WITH THE PHOSPHOTYROSYL PEPTIDE AC-PTYR-GLU-GLU-ILE (PYEEI P EPTIDE) HOMO SAPIENS COMPLEX (TYROSINE KINASE/PEPTIDE)
Ref.: CRYSTAL STRUCTURES OF THE HUMAN P56LCK SH2 DOMAIN IN COMPLEX WITH TWO SHORT PHOSPHOTYROSYL PEPTIDES AT 1.0 A AND 1.8 A RESOLUTION. J.MOL.BIOL. V. 256 601 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PTR GLU GLU ILE ACE B:251;
 Valid;
 none;
 Kd = 140 nM
684.592 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LKK 1 Å EC: 2.7.1.112 HUMAN P56-LCK TYROSINE KINASE SH2 DOMAIN IN COMPLEX WITH THE PHOSPHOTYROSYL PEPTIDE AC-PTYR-GLU-GLU-ILE (PYEEI P EPTIDE) HOMO SAPIENS COMPLEX (TYROSINE KINASE/PEPTIDE)
Ref.: CRYSTAL STRUCTURES OF THE HUMAN P56LCK SH2 DOMAIN IN COMPLEX WITH TWO SHORT PHOSPHOTYROSYL PEPTIDES AT 1.0 A AND 1.8 A RESOLUTION. J.MOL.BIOL. V. 256 601 1996
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
2 1BHF Kd = 42 uM ACE 1PA GLU GLU ILE n/a n/a
3 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
4 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
5 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
6 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
7 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
2 1BHF Kd = 42 uM ACE 1PA GLU GLU ILE n/a n/a
3 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU 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: ACE PTR GLU GLU ILE ACE; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PTR GLU GLU ILE ACE 1 1
2 ACE PTR GLU GLU ILE GLU 0.626374 0.980769
3 ACE 1PA GLU GLU ILE 0.550562 0.730769
4 LEU ASP GLU PTR VAL ALA THR ARG 0.546392 0.888889
5 LEU THR GLU PTR VAL ALA THR ARG 0.536082 0.842105
6 ACE PTR GLU GLU GLY 0.532609 0.857143
7 SEP GLN GLU PTR 0.525773 0.839286
8 ASP GLU PTR GLU ASN VAL ASP 0.52381 0.875
9 ASP PHE GLU GLU ILE 0.505263 0.716981
10 PRO GLN PTR GLU GLU ILE PRO ILE 0.492063 0.761194
11 BE2 GLU PTR ILE ASN GLN NH2 0.458333 0.836066
12 GLU VAL PTR GLU SER PRO 0.445378 0.690141
13 AY0 GLU GLU ILE 0.444444 0.927273
14 PRO GLN PTR GLU PTR ILE PRO ALA 0.442748 0.73913
15 ACE PTR GLU DIP 0.441176 0.836066
16 MET ASN GLU ASN ILE 0.433333 0.654545
17 GLY GLU ALA TPO VAL PTR ALA 0.431034 0.813559
18 SER PTR VAL ASN VAL GLN ASN 0.429825 0.786885
19 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.422535 0.728571
20 ACE ILE GLU SER THR GLU ILE 0.418367 0.637931
21 ACE PTR GLU DIX 0.409091 0.793651
22 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.408451 0.757576
23 ALA PTR ARG 0.407767 0.783333
24 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.401515 0.676056
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PTR GLU GLU ILE ACE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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