Receptor
PDB id Resolution Class Description Source Keywords
1BHF 1.8 Å EC: 2.7.1.112 P56LCK SH2 DOMAIN INHIBITOR COMPLEX HOMO SAPIENS SH2 DOMAIN PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: CARBOXYMETHYL-PHENYLALANINE AS A REPLACEMENT FOR PHOSPHOTYROSINE IN SH2 DOMAIN BINDING. J.BIOL.CHEM. V. 273 20238 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE 1PA GLU GLU ILE I:251;
 Valid;
 none;
 Kd = 42 uM
632.623 n/a O=C([...
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 1PA GLU GLU ILE; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE 1PA GLU GLU ILE 1 1
2 ASP PHE GLU GLU ILE 0.607143 0.926829
3 ACE PTR GLU GLU ILE ACE 0.550562 0.730769
4 ACE ILE TYR GLU SER LEU 0.542553 0.72549
5 ACE PTR GLU GLU ILE GLU 0.538462 0.75
6 ACE ILE GLU SER THR GLU ILE 0.523256 0.729167
7 ACE PTR GLU GLU GLY 0.477778 0.642857
8 MET ASN GLU ASN ILE 0.47561 0.755556
9 THR ASN GLU TYR TYR VAL 0.472527 0.686275
10 ACE PHE ASP GLU MET GLU GLU CYS 0.46875 0.808511
11 ASP PHE SER ILE 0.455556 0.729167
12 THR ASN GLU TYR LYS VAL 0.441176 0.679245
13 VAL ASN ASP ILE PHE GLU ALA ILE 0.4375 0.804348
14 ACE MET GLU GLU VAL PHE 0.4375 0.844444
15 ACE ASP LEU GLN THR SER ILE 0.434343 0.7
16 ACE GLN PM3 GLU GLU ILE PRO 0.433628 0.612903
17 PRO THR SER SER GLU GLN ILE 0.427184 0.642857
18 SER GLY ILE PHE LEU GLU THR SER 0.424528 0.74
19 MET ASN TYR ASP ILE 0.420455 0.76087
20 ACE VAL PHE PHE ALA GLU ASP NH2 0.42 0.795455
21 GLU VAL TYR GLU SER 0.414141 0.7
22 ACE VAL GLU ILE ASA 0.411111 0.829268
23 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.408333 0.76
24 ACE TYR PRO ILE GLN GLU THR 0.404959 0.65
25 ASP ALA ASP GLU TYR LEU 0.403846 0.75
26 GLU GLU GLN GLU GLU TYR 0.402299 0.755556
27 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.402299 0.767442
28 ILE GLN GLN SER ILE GLU ARG ILE 0.401869 0.636364
29 ACE MET GLU GLU VAL ASP 0.4 0.76087
30 ASP TRP GLU ILE VAL 0.4 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE 1PA GLU GLU ILE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 AY0 GLU GLU ILE 0.8944
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback