Receptor
PDB id Resolution Class Description Source Keywords
1CWD 2.25 Å EC: 2.7.1.112 HUMAN P56LCK TYROSINE KINASE COMPLEXED WITH PHOSPHOPEPTIDE HOMO SAPIENS PHOSPHOTRANSFERASE COMPLEX (PHOSPHOTRANSFERASE-PEPTIDE) PHOSPHOTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURES OF THE SH2 DOMAIN OF P56LCK WITH TWO PHOSPHOPEPTIDES SUGGEST A GATED PEPTIDE BI SITE. J.MOL.BIOL. V. 246 344 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO GLU GLY ASP PM3 GLU GLU VAL LEU P:2;
Valid;
none;
submit data
1024.93 n/a [P+](...
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 (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
37 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
38 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
39 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
40 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
41 1CWE - ACE GLN PM3 GLU GLU ILE PRO 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: PRO GLU GLY ASP PM3 GLU GLU VAL LEU; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 1 1
2 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.565574 0.8
3 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.51938 0.736842
4 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.511811 0.694915
5 ASP ALA ASP GLU TYR LEU 0.504274 0.696429
6 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.492647 0.709677
7 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.488722 0.688525
8 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.485915 0.872727
9 ARG GLY TYR VAL TYR GLN GLY LEU 0.484848 0.671875
10 GLU ILE ILE ASN PHE GLU LYS LEU 0.484615 0.719298
11 ASP SEP TYR GLU VAL LEU ASP LEU 0.478261 0.79661
12 GLU THR PHE TYR VAL ASP GLY 0.46875 0.7
13 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.460993 0.671875
14 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.458015 0.689655
15 SER ILE ILE GLY PHE GLU LYS LEU 0.455224 0.754386
16 ACE GLN PM3 GLU GLU ILE PRO 0.454545 0.75
17 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.45 0.6875
18 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.448276 0.666667
19 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.446043 0.736842
20 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.445946 0.651515
21 GLU LEU ASP 1OL VAL GLU PHE 0.444444 0.722222
22 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.443662 0.671875
23 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.441176 0.66129
24 GLU VAL PTR GLU SER PRO 0.437037 0.724638
25 LYS VAL LEU PHE LEU ASP GLY 0.436508 0.826923
26 ACE PRO ASP PTR GLU ASN LEU 0.434783 0.704225
27 GLY ASP GLU VAL LYS VAL PHE ARG 0.430657 0.728814
28 ALA GLU ASP ASP VAL GLU 0.429907 0.692308
29 GLY GLY LYS LYS LYS TYR LYS LEU 0.429752 0.724138
30 SER ILE ILE ASN PHE GLU LYS LEU 0.42963 0.728814
31 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.427536 0.672131
32 GLU LEU ASP LYS TYR ALA SER 0.427481 0.728814
33 ACE ASP ALA ASP GLU FTY LEU NH2 0.427481 0.836364
34 GLY GLY LYS LYS LYS TYR GLN LEU 0.425197 0.711864
35 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.42446 0.7
36 ACE ILE TYR GLU SER LEU 0.422764 0.666667
37 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.422535 0.66129
38 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.421769 0.6875
39 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.42069 0.671875
40 GLU ASP LEU 0.42 0.686275
41 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.417808 0.698413
42 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.416667 0.666667
43 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.416667 0.730769
44 ASP PHE GLU GLU ILE 0.415254 0.730769
45 THR ASN GLU TYR TYR VAL 0.415254 0.616667
46 ARG GLY TYR LEU TYR GLN GLY LEU 0.414815 0.671875
47 ASP ALA ASP GLU FTY LEU NH2 0.414634 0.851852
48 ACE VAL PHE PHE ALA GLU ASP NH2 0.414634 0.698113
49 GLU VAL ASN 1OL ALA GLU PHE 0.414286 0.684211
50 ALA ARG THR GLU LEU TYR ARG SER LEU 0.414286 0.666667
51 SER SER VAL VAL GLY VAL TRP TYR LEU 0.413793 0.61194
52 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.413223 0.649123
53 GLU VAL TYR GLU SER 0.413223 0.655172
54 TYR ASP GLN ILE LEU 0.412698 0.655172
55 SER PTR VAL ASN VAL GLN ASN 0.412214 0.758065
56 ALA GLU THR PHE TYR VAL ASP GLY 0.412214 0.633333
57 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.411392 0.649351
58 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.411348 0.639344
59 ACE ARG GLU PTR VAL ASN VAL 0.411348 0.753846
60 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.407692 0.6
61 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.407407 0.732143
62 GLU THR VAL ARG PHE GLN SER ASP 0.406897 0.693548
63 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.406667 0.790323
64 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.406452 0.611111
65 SER ASP TYR GLN ARG LEU 0.40625 0.693548
66 GLY ASP GLU GLU THR GLY GLU 0.404959 0.690909
67 SER GLN TYR TYR TYR ASN SER LEU 0.404762 0.650794
68 THR ASN GLU TYR LYS VAL 0.404762 0.677966
69 LYS VAL ILE THR PHE ILE ASP LEU 0.404412 0.736842
70 TYR GLY GLY PHE LEU 0.403226 0.677966
71 GLU ASN LEU TYR PHE GLN 0.403101 0.639344
72 GLN VAL ASN PHE LEU GLY LYS 0.40146 0.767857
73 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.401408 0.628571
74 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.401408 0.650794
75 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.4 0.706897
76 ACE ASP GLU VAL ASP 0QE 0.4 0.631579
77 ASP PHE GLU ASP TYR GLU PHE ASP 0.4 0.62069
78 PHE GLU ALA ASN GLY ASN LEU ILE 0.4 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Feedback