Receptor
PDB id Resolution Class Description Source Keywords
3MXC 2 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 GLU ASN PRO THR TYR L:681;
Valid;
none;
Kd = 286.1 nM
839.729 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: GLN ASN GLY PTR GLU ASN PRO THR TYR; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN ASN GLY PTR GLU ASN PRO THR TYR 1 1
2 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.709924 0.944444
3 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.573333 0.859155
4 PRO GLN PTR GLU GLU ILE PRO ILE 0.544218 0.875
5 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.538462 0.859155
6 PRO GLN PTR GLU PTR ILE PRO ALA 0.530201 0.851351
7 GLU VAL PTR GLU SER PRO 0.517986 0.929577
8 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.5125 0.90411
9 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.506667 0.944444
10 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.5 0.913043
11 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.5 0.906667
12 GLN MET PRO THR GLU ASP GLU TYR 0.490196 0.786667
13 ALA THR PRO PHE GLN GLU 0.482269 0.782609
14 SER ASP PTR MET ASN MET THR PRO 0.467532 0.906667
15 PRO GLN PTR ILE PTR VAL PRO ALA 0.467532 0.84
16 PRO SER TYR SEP PRO THR SEP PRO SER 0.466667 0.942857
17 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.466258 0.8
18 6NA PTR VAL ASN VAL 9PR 0.462585 0.842105
19 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.461078 0.7625
20 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.460606 0.864865
21 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.45 0.84
22 N7P THR SEP PRO SER TYR SET 0.446667 0.890411
23 LYS PRO PHE PTR VAL ASN VAL NH2 0.440252 0.890411
24 GLU PRO VAL GLU THR THR ASP TYR 0.44 0.842857
25 ACE TYR PRO ILE GLN GLU THR 0.437086 0.777778
26 PTR VAL PRO MET LEU 0.435374 0.813333
27 ASP GLY PTR MET PRO 0.434483 0.876712
28 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.433566 0.823529
29 LEU PRO SER PHE GLU THR ALA LEU 0.432258 0.791667
30 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.431138 0.802632
31 TYR SEP PRO THR SEP PRO SER 0.430556 0.942857
32 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.428571 0.813333
33 ACE PTR GLU GLU ILE GLU 0.427481 0.666667
34 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.426829 0.808219
35 ASP ILE ASN TYS TYS THR SER GLU PRO 0.420382 0.807229
36 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.42 0.788732
37 ACE PTR GLU GLU GLY 0.417323 0.753623
38 ARG THR PHE SER PRO THR TYR GLY LEU 0.416667 0.772152
39 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.415663 0.77027
40 LEU THR GLU PTR VAL ALA THR ARG 0.413534 0.742857
41 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.412121 0.805195
42 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.411392 0.830986
43 ASP GLU PTR GLU ASN VAL ASP 0.411348 0.742857
44 SER THR SEP PRO THR PHE ASN LYS 0.410714 0.901408
45 LYS THR PHE PRO PRO THR GLU PRO LYS 0.409938 0.828571
46 ILE THR ASP GLN VAL PRO PHE SER VAL 0.408537 0.780822
47 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.408284 0.779221
48 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.405882 0.763158
49 THR PRO TYR ASP ILE ASN GLN MET LEU 0.404762 0.789474
50 LYS PRO SEP GLN GLU LEU 0.404255 0.794521
51 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.403727 0.810811
52 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.403509 0.75
53 LEU PRO PHE GLU LYS SER THR VAL MET 0.402367 0.74026
54 ACE PTR GLU GLU ILE ACE 0.401515 0.676056
55 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.401198 0.821918
56 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.40113 0.746835
57 LEU ASP GLU PTR VAL ALA THR ARG 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: GLN ASN GLY PTR GLU 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
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