Receptor
PDB id Resolution Class Description Source Keywords
3MXY 2.3 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURES OF GRB2-SH2 DOMAIN AND AICD PEPTIDE COMPLEXES REV CONFORMATIONAL SWITCH AND THEIR FUNCTIONAL IMPLICATIONS. HOMO SAPIENS PROTEIN-PEPTIDE COMPLEX AICD GRB2-SH2 PROTEIN BINDING ALDISEASE APP
Ref.: FUNCTIONAL IMPLICATIONS OF THE CONFORMATIONAL SWITC PEPTIDE UPON BINDING TO GRB2-SH2 DOMAIN. J.MOL.BIOL. V. 414 217 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLN ASN GLY PTR VAL ASN PRO THR TYR L:681;
 Valid;
 none;
 Kd = 384.8 nM
889.833 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JYQ 2 Å NON-ENZYME: SIGNAL_HORMONE XRAY STRUCTURE OF GRB2 SH2 DOMAIN COMPLEXED WITH A HIGHLY AF PHOSPHO PEPTIDE HOMO SAPIENS RECEPTOR BINDING REGULATORY SIGNALING PROTEIN-SIGNALING PRINHIBITOR SIGNALING PROTEIN-PEPTIDE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF THE SH2 DOMAIN OF GRB2: HIGHL THE BINDING OF A NEW HIGH-AFFINITY INHIBITOR. J.MOL.BIOL. V. 315 1167 2002
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 3MXY Kd = 384.8 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
2 1JYQ Kd = 2 nM MAZ PTR PTM ASN n/a n/a
3 3WA4 - SER ASP PTR MET ASN MET THR PRO n/a n/a
4 3MXC Kd = 286.1 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
5 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
6 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
7 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
8 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
9 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
10 1TZE ic50 = 0.148 uM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3IMJ Ka = 2100000 M^-1 AYI C22 H32 N5 O9 P CC[C@H](C)....
2 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
3 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
4 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
5 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
6 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
7 6WM1 Ka = 26000000 M^-1 ACE PTR 02K ASN PRA n/a n/a
8 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
9 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
10 3MXY Kd = 384.8 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
11 1JYQ Kd = 2 nM MAZ PTR PTM ASN n/a n/a
12 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
13 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
14 1TZE ic50 = 0.148 uM LYS PRO PHE PTR VAL ASN VAL NH2 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: GLN ASN GLY PTR VAL ASN PRO THR TYR; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN ASN GLY PTR VAL ASN PRO THR TYR 1 1
2 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.709924 0.944444
3 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.593103 0.96
4 6NA PTR VAL ASN VAL 9PR 0.557971 0.846154
5 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.537415 0.945946
6 PRO SER TYR SEP PRO THR SEP PRO SER 0.527778 0.891892
7 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.522013 0.958904
8 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.512821 0.863014
9 N7P THR SEP PRO SER TYR SET 0.506944 0.868421
10 LYS PRO PHE PTR VAL ASN VAL NH2 0.506579 0.945205
11 TYR SEP PRO THR SEP PRO SER 0.50365 0.891892
12 GLU PRO VAL GLU THR THR ASP TYR 0.489655 0.847222
13 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.481481 0.863014
14 GLU GLU ASN ASP PRO ASP TYR 0.473684 0.805556
15 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.473333 0.837838
16 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.471698 0.813333
17 GLN MET PRO THR GLU ASP GLU TYR 0.470968 0.769231
18 ARG THR PHE SER PRO THR TYR GLY LEU 0.469136 0.822785
19 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.466258 0.853333
20 GLN ASN TYR PRO ILE VAL GLN 0.466216 0.810811
21 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.461538 0.824324
22 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.461078 0.8125
23 LEU PHE GLY TYR PRO VAL TYR VAL 0.460526 0.821918
24 PRO GLN PTR ILE PTR VAL PRO ALA 0.458065 0.893333
25 DHI PRO PHE HIS LEU LEU VAL TYR 0.457317 0.776316
26 GLU VAL PTR GLU SER PRO 0.455172 0.931507
27 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.453988 0.818182
28 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.453416 0.826667
29 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.451807 0.853333
30 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.447205 0.7875
31 PRO GLN PTR GLU GLU ILE PRO ILE 0.44586 0.853333
32 VAL PRO LEU ARG PRO MET THR TYR 0.444444 0.746988
33 ARG VAL SER PRO SER THR SER TYR THR PRO 0.443662 0.808219
34 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.443038 0.821918
35 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.443038 0.821918
36 PRO GLN PTR GLU PTR ILE PRO ALA 0.443038 0.88
37 HIS SER ILE THR TYR LEU LEU PRO VAL 0.442424 0.807692
38 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.43787 0.779221
39 GLU ALA ASP PRO THR GLY HIS SER TYR 0.435294 0.828947
40 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.432258 0.851351
41 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.432099 0.8
42 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.43038 0.864865
43 PTR VAL PRO MET LEU 0.425676 0.818182
44 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.42515 0.831169
45 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.425 0.863014
46 ACE PRO ALA PRO TYR 0.423077 0.72
47 SER ASP PTR MET ASN MET THR PRO 0.421384 0.884615
48 SER THR SEP PRO THR PHE ASN LYS 0.419162 0.878378
49 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.416667 0.813333
50 SER PTR VAL ASN VAL GLN ASN 0.412587 0.780822
51 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.411429 0.833333
52 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.411392 0.810811
53 ASP ILE ALA TYR TYR THR SER GLU PRO 0.409091 0.84
54 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.408537 0.815789
55 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.408163 0.864865
56 TYR PRO TYR 0.408 0.75
57 PHE SER ALA PTR PRO SER GLU GLU ASP 0.406452 0.917808
58 ASP ILE ASN TYR TYR THR SER GLU PRO 0.40625 0.853333
59 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.406061 0.853333
60 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.405882 0.807692
61 ASP GLY PTR MET PRO 0.405405 0.831169
62 THR PRO TYR ASP ILE ASN GLN MET LEU 0.404762 0.794872
63 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.404624 0.853333
64 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.40411 0.777778
65 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.403727 0.808219
66 ASP ILE ASN TYS TYS THR SER GLU PRO 0.402516 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: GLN ASN GLY PTR VAL ASN PRO THR TYR; 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 : 1JYQ; Ligand: MAZ PTR PTM ASN; 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: 1jyq.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JYQ; Ligand: MAZ PTR PTM ASN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jyq.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback