Receptor
PDB id Resolution Class Description Source Keywords
1JYR 1.55 Å NON-ENZYME: SIGNAL_HORMONE XRAY STRUCTURE OF GRB2 SH2 DOMAIN COMPLEXED WITH A PHOSPHORY PEPTIDE HOMO SAPIENS RECEPTOR BINDING REGULATORY INHIBITOR SIGNALING PROTEIN-ICOMPLEX
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA PRO SER PTR VAL ASN VAL GLN ASN L:1000;
 Valid;
 none;
 Kd = 18 nM
1069.03 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 (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6WO2 Ka = 16000000 M^-1 ACE PTR 02K ASN U67 n/a n/a
2 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
3 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
4 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
5 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
6 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
7 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
8 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
9 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
10 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
11 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
12 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
13 3WA4 - SER ASP PTR MET ASN MET THR PRO n/a n/a
14 3MXC Kd = 286.1 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
15 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
16 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
17 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
18 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
19 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
20 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
21 1R1Q - ACE ARG GLU PTR VAL ASN VAL 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: ALA PRO SER PTR VAL ASN VAL GLN ASN; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PRO SER PTR VAL ASN VAL GLN ASN 1 1
2 SER PTR VAL ASN VAL GLN ASN 0.68595 0.805556
3 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.648649 0.906667
4 LYS PRO PHE PTR VAL ASN VAL NH2 0.615385 0.893333
5 6NA PTR VAL ASN VAL 9PR 0.572464 0.87013
6 PRO GLN PTR ILE PTR VAL PRO ALA 0.572414 0.844156
7 PRO GLN PTR GLU PTR ILE PRO ALA 0.543624 0.831169
8 GLU VAL PTR GLU SER PRO 0.543478 0.958333
9 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.537415 0.945946
10 PRO GLN PTR GLU GLU ILE PRO ILE 0.536913 0.853333
11 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.513158 0.863014
12 SER ASP PTR MET ASN MET THR PRO 0.509934 0.909091
13 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.506667 0.944444
14 THR PRO TYR ASP ILE ASN GLN MET LEU 0.506329 0.794872
15 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.503226 0.96
16 ILE THR ASP GLN VAL PRO PHE SER VAL 0.503226 0.810811
17 PTR VAL PRO MET LEU 0.48951 0.818182
18 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.481707 0.805195
19 PHE SER HIS PRO GLN ASN THR 0.477419 0.789474
20 ALA THR PRO PHE GLN GLU 0.475524 0.763889
21 LEU PRO SER PHE GLU THR ALA LEU 0.473684 0.821918
22 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.470588 0.851351
23 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.461039 0.835616
24 PHE ASN PHE PRO GLN ILE THR 0.46 0.763158
25 LYS PRO SEP GLN GLU LEU 0.459854 0.849315
26 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.459119 0.810811
27 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.457516 0.837838
28 THR PRO GLN ASP LEU ASN THR MET LEU 0.456954 0.753247
29 ILE MET ASP GLN VAL PRO PHE SER VAL 0.453988 0.75641
30 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.453988 0.90411
31 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.453416 0.844156
32 ASP ILE ASN TYS TYS THR SER GLU PRO 0.451613 0.811765
33 PRO SER TYR SEP PRO THR SEP PRO SER 0.45098 0.917808
34 N7P THR SEP PRO SER TYR SET 0.450331 0.918919
35 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.446667 0.780822
36 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.446429 0.772152
37 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.445161 0.876712
38 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.443038 0.714286
39 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.441379 0.815789
40 ASN ASP THR SER GLN THR SER SER PRO SER OPE 0.440994 0.90411
41 SER PRO ILE VAL PRO SER PHE ASP MET 0.440994 0.759494
42 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.439759 0.772152
43 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.439024 0.851351
44 PHE SER ALA PTR PRO SER GLU GLU ASP 0.437909 0.891892
45 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.437909 0.789474
46 ASP ILE ASN TYR TYR THR SER GLU PRO 0.436709 0.828947
47 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.435897 0.821918
48 GLU PRO VAL GLU THR THR ASP TYR 0.434211 0.847222
49 ASN LEU VAL PRO SER VAL ALA THR VAL 0.432432 0.808219
50 TRP GLU TYR ILE PRO ASN VAL 0.431953 0.759494
51 GLN ASN TYR PRO ILE VAL GLN 0.431373 0.810811
52 LEU PRO PHE GLU LYS SER THR VAL MET 0.431138 0.769231
53 BE2 GLU PTR ILE ASN GLN NH2 0.430464 0.683544
54 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.430303 0.779221
55 GLN ILE MET TYR ASN TYR PRO ALA MET 0.430303 0.728395
56 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.427632 0.824324
57 ASP GLU PTR GLU ASN VAL ASP 0.425532 0.75
58 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.421053 0.844156
59 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.419753 0.824324
60 ACE PRO GLN GLN ALA THR ASP ASP 0.41958 0.780822
61 ACE PRO VAL GLN GLU THR NH2 0.419118 0.767123
62 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.417647 0.805195
63 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.416667 0.75
64 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.416149 0.828947
65 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.415205 0.753247
66 SER THR SEP PRO THR PHE ASN LYS 0.414201 0.90411
67 ALA CYS SEP PRO GLN PHE GLY 0.414013 0.849315
68 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.413793 0.768293
69 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.411765 0.772152
70 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.410112 0.921053
71 SER GLN TYR TYR TYR ASN SER LEU 0.410072 0.666667
72 ACE MET GLN SER SEP PRO LEU NH2 0.407895 0.831169
73 LEU ASN PHE PRO ILE SER PRO 0.406667 0.813333
74 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.406452 0.625
75 TYR SEP PRO THR SEP PRO SER 0.405405 0.917808
76 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.404908 0.670886
77 PHE CYS HIS PRO GLN ASN THR NH2 0.404908 0.753247
78 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.404494 0.759494
79 MET GLN SER TPO PRO LEU 0.403846 0.831169
80 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.403509 0.831169
81 HIS SER ILE THR TYR LEU LEU PRO VAL 0.403509 0.807692
82 ACE CYS HIS PRO GLN ASN THR NH2 0.402597 0.776316
83 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.402516 0.743902
84 ARG SEP PRO VAL PHE SER 0.402439 0.818182
85 PHE SER ALA PTR VAL SER GLU GLU ASP 0.401361 0.716216
86 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.401316 0.767123
87 1IP CYS PHE SER LYS PRO ARG 0.401198 0.759494
88 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.401198 0.706667
89 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.401163 0.769231
90 DHI PRO PHE HIS LEU LEU VAL TYR 0.401163 0.730769
91 LEU PRO PHE GLU ARG ALA THR VAL MET 0.40113 0.710843
92 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.4 0.733333
93 LEU PRO PHE ASP LYS SER THR ILE MET 0.4 0.759494
94 PHE PRO THR LYS ASP VAL ALA LEU 0.4 0.797297
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA PRO SER PTR VAL ASN VAL GLN ASN; 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
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