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
1023.92 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 (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
4 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
5 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
6 6WM1 Ka = 26000000 M^-1 ACE PTR 02K ASN PRA n/a n/a
7 6WO2 Ka = 16000000 M^-1 ACE PTR 02K ASN U67 n/a n/a
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 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
22 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
23 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
24 1SHA - PTR VAL PRO MET LEU n/a n/a
25 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
26 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
27 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
28 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
29 1A1A - ACE PTH GLU DIP n/a n/a
30 1SHB - PTR LEU ARG VAL ALA n/a n/a
31 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
32 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
33 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
34 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
35 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
36 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
37 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
38 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
39 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
40 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
41 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
42 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
43 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
44 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
45 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
46 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
47 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
48 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
49 3MXY Kd = 384.8 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
50 3WA4 - SER ASP PTR MET ASN MET THR PRO n/a n/a
51 3MXC Kd = 286.1 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
52 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
53 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
54 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
55 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
56 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
57 1TZE ic50 = 0.148 uM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
58 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
59 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
60 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
61 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
62 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
63 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
64 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
65 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
66 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
67 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRO GLU GLY ASP PM3 GLU GLU VAL LEU; Similar ligands found: 37
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 0.511811 0.803571
3 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.492308 0.7
4 ASP ALA ASP GLU TYR LEU 0.471074 0.701754
5 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.470588 0.693548
6 GLY GLU GLU GLU GLY GLU CYS TYR 0.470085 0.661017
7 ACE GLN PM3 GLU GLU ILE PRO 0.458647 0.765625
8 ASP SEP TYR GLU VAL LEU ASP LEU 0.450704 0.8
9 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.443609 0.711864
10 ACE ASP ALA ASP GLU FTY LEU NH2 0.435115 0.839286
11 THR ASN GLU TYR TYR VAL 0.431034 0.622951
12 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.430556 0.703125
13 ARG GLY TYR VAL TYR GLN GLY LEU 0.428571 0.6875
14 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.427586 0.725806
15 ACE ILE TYR GLU SER LEU 0.427419 0.655738
16 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.425676 0.875
17 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.425676 0.6875
18 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.419118 0.728814
19 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.416 0.644068
20 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.415493 0.741379
21 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.415493 0.704918
22 SER ILE ILE GLY PHE GLU LYS LEU 0.414286 0.758621
23 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.412162 0.6875
24 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.409836 0.655172
25 THR ASN GLU TYR LYS VAL 0.409449 0.7
26 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.409091 0.666667
27 ASP ALA ASP GLU FTY LEU NH2 0.409091 0.839286
28 TYR ASP GLN ILE LEU 0.408 0.672414
29 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.407692 0.616667
30 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.407643 0.625
31 GLY GLY LYS LYS LYS TYR GLN LEU 0.40458 0.728814
32 LEU ASP GLU PTR VAL ALA THR ARG 0.403226 0.807018
33 SER ASP TYR GLN ARG LEU 0.403101 0.709677
34 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.401361 0.602941
35 PHE GLU ASP LEU ARG VAL SER SER PHE 0.401361 0.714286
36 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.401361 0.714286
37 GLU ILE ILE ASN PHE GLU LYS LEU 0.4 0.754386
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO GLU GLY ASP PM3 GLU GLU VAL LEU; 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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