Receptor
PDB id Resolution Class Description Source Keywords
1sha 1.5 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF THE PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 OF V-SRC COMPLEXED WITH TYROSINE-PHOSPHORYLATED P EPTIDES ROUS SARCOMA VIRUS PHOSPHOTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 OF V-SRC COMPLEXED WITH TYROSINE-PHOSPHORYLATED PEPTIDES. NATURE V. 358 646 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PTR VAL PRO MET LEU B:201;
 Valid;
 none;
 submit data
699.763 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O44 1.7 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85052 HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 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@....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
38 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
39 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
40 1CWE - ACE GLN PM3 GLU GLU ILE PRO 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: PTR VAL PRO MET LEU; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 PTR VAL PRO MET LEU 1 1
2 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.534884 0.75
3 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.523077 0.75
4 ASN LEU VAL PRO MET VAL ALA THR VAL 0.522388 0.756757
5 PRO GLN PTR ILE PTR VAL PRO ALA 0.521429 0.864865
6 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.510345 0.943662
7 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.506849 0.792208
8 SER ASP PTR MET ASN MET THR PRO 0.5 0.881579
9 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.496454 0.84507
10 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.48951 0.818182
11 ASP GLY PTR MET PRO 0.48855 0.929577
12 PRO GLN PTR GLU GLU ILE PRO ILE 0.475862 0.875
13 PRO GLN PTR GLU PTR ILE PRO ALA 0.472603 0.851351
14 ILE MET ASP GLN VAL PRO PHE SER VAL 0.470199 0.75
15 THR PRO TYR ASP ILE ASN GLN MET LEU 0.467105 0.813333
16 GLU VAL PTR GLU SER PRO 0.466667 0.851351
17 SER PRO ILE VAL PRO SER PHE ASP MET 0.466216 0.753247
18 THR PRO GLN ASP LEU ASN THR MET LEU 0.464286 0.77027
19 PHE SER ALA PTR PRO SER GLU GLU ASP 0.464286 0.789474
20 6NA PTR VAL ASN VAL 9PR 0.463768 0.866667
21 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.462069 0.75
22 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.461078 0.775
23 VAL MET ALA PRO ARG THR LEU PHE LEU 0.461039 0.725
24 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.458599 0.828947
25 ALA MET ALA PRO ARG THR LEU LEU LEU 0.453901 0.7
26 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.452703 0.859155
27 TYR SEP PRO THR SEP PRO SER 0.451128 0.813333
28 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.450382 0.706667
29 LYS PRO PHE PTR VAL ASN VAL NH2 0.449664 0.815789
30 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.446667 0.767123
31 LYS PRO SEP GLN GLU LEU 0.445312 0.794521
32 LEU PRO PHE GLU LYS SER THR VAL MET 0.445161 0.763158
33 VAL PRO LEU ARG PRO MET THR TYR 0.444444 0.78481
34 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.443038 0.84
35 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.442857 0.702703
36 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.442857 0.723684
37 ARG PRO MET THR PHE LYS GLY ALA LEU 0.442424 0.716049
38 ARG PRO MET THR TYR LYS GLY ALA LEU 0.439759 0.753086
39 SER SER GLY LYS VAL PRO LEU 0.439394 0.657895
40 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.438849 0.684211
41 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.438272 0.746988
42 MET GLN SER TPO PRO LEU 0.43662 0.826667
43 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.435374 0.813333
44 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.434483 0.696203
45 SER MET PRO GLU LEU SER PRO VAL LEU 0.433824 0.736842
46 ASN LEU VAL PRO THR VAL ALA THR VAL 0.42963 0.702703
47 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.426471 0.702703
48 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.425676 0.818182
49 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.421429 0.756757
50 ACE MET GLN SER SEP PRO LEU NH2 0.421429 0.802632
51 PHE PRO THR LYS ASP VAL ALA LEU 0.421053 0.72
52 LEU PRO PHE GLU ARG ALA THR VAL MET 0.420732 0.725
53 LEU PRO PHE ASP LYS THR THR ILE MET 0.420382 0.763158
54 PRO MET GLN SER TPO PRO LEU 0.418919 0.828947
55 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.41875 0.771084
56 ASN LEU VAL PRO SER VAL ALA THR VAL 0.417266 0.684211
57 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.417219 0.777778
58 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.416058 0.887324
59 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.415094 0.7125
60 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.414966 0.76
61 LEU PRO SER PHE GLU THR ALA LEU 0.412162 0.72
62 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.411392 0.74359
63 LYS LEU THR PRO LEU CYS VAL THR LEU 0.411348 0.716216
64 VAL PRO LEU 0.411215 0.720588
65 LEU PRO PHE ASP LYS SER THR ILE MET 0.411043 0.753247
66 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.410596 0.777778
67 PTR LEU ARG VAL ALA 0.410448 0.716216
68 ALA THR PRO PHE GLN GLU 0.410072 0.708333
69 SER SER GLY LYS VAL PRO LEU SER 0.408759 0.671053
70 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.408163 0.75
71 ALA VAL PRO TRP 0.407692 0.722222
72 LEU PRO PHE ASP ARG THR THR ILE MET 0.407407 0.728395
73 PHE ASN PHE PRO GLN ILE THR 0.406897 0.688312
74 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.406667 0.75
75 ILE THR ASP GLN VAL PRO PHE SER VAL 0.406452 0.710526
76 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.406452 0.810127
77 SER VAL PRO ILE 0.405172 0.666667
78 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.404959 0.714286
79 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.404624 0.670732
80 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.40411 0.692308
81 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.402878 0.68
82 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.402597 0.768293
83 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.401235 0.706667
Similar Ligands (3D)
Ligand no: 1; Ligand: PTR VAL PRO MET LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O44; Ligand: 852; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o44.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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