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;
Ki = 42 uM
633.631 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 11 families.
1 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
2 1BHF Ki = 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
2 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3S9K - CIT C6 H8 O7 C(C(=O)O)C....
2 3IMJ Ka = 2100000 M^-1 AYI C22 H32 N5 O9 P CC[C@H](C)....
3 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
4 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
5 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
6 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
7 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
8 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
9 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
10 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
11 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
12 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
13 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
14 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
15 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
16 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
17 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
18 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
19 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
20 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
21 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
22 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
23 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
24 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
25 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
26 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
27 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
28 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
29 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
30 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
31 1SHA - PTR VAL PRO MET LEU n/a n/a
32 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
33 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
34 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
35 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
36 1A1A - ACE PTH GLU DIP n/a n/a
37 1SHB - PTR LEU ARG VAL ALA n/a n/a
38 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
39 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
40 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
41 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
42 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
43 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
44 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
45 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
46 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
47 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
48 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
49 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
50 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
51 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
52 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
53 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
54 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
55 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
56 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
57 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
58 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
59 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
60 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
61 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
62 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
63 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
64 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
65 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
66 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
67 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
68 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
69 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
70 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
71 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
72 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
73 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
74 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
75 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
76 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
77 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE 1PA GLU GLU ILE; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE 1PA GLU GLU ILE 1 1
2 ACE PTR GLU GLU ILE GLU 0.55914 0.75
3 ACE PTR GLU GLU ILE ACE 0.553191 0.716981
4 ASP PHE GLU GLU ILE 0.533333 0.95
5 ACE PTR GLU GLU GLY 0.5 0.642857
6 ACE PHE ASP GLU MET GLU GLU CYS 0.494845 0.808511
7 MET ASN GLU ASN ILE 0.488095 0.755556
8 ACE MET GLU GLU VAL PHE 0.464646 0.844444
9 ACE PTR GLU DIP 0.457447 0.755102
10 ACE MET GLU GLU VAL ASP 0.445652 0.76087
11 ACE ILE TYR GLU SER LEU 0.445545 0.72549
12 MET ASN TYR ASP ILE 0.426966 0.777778
13 ACE FTY GLU DIP 0.421569 0.627119
14 ACE VAL GLU ILE ASA 0.419355 0.829268
15 THR ASN GLU TYR TYR VAL 0.408163 0.7
16 SER HIS MET ALA GLU ILE 0.403509 0.627119
Similar Binding Sites (Proteins are less than 50% similar to leader)
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