-->
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 nM
890.841 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 286 families.
1 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
2 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
3 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
4 3MXC Kd = 286 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 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
8 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
7 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
8 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
9 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
10 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
11 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
12 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
13 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
14 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
15 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
16 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
17 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
18 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
19 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
20 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
21 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
22 1SHA - PTR VAL PRO MET LEU n/a n/a
23 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
24 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
25 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
26 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
27 1A1A - ACE PTH GLU DIP n/a n/a
28 1SHB - PTR LEU ARG VAL ALA n/a n/a
29 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
30 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
31 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
32 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
33 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
34 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
35 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
36 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
37 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
38 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
39 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
40 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
41 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
42 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
43 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
44 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
45 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
46 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
47 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
48 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
49 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
50 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
51 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
52 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
53 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
54 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
55 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
56 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
57 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
58 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
59 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
60 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
61 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
62 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
63 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
64 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLN ASN GLY PTR VAL ASN PRO THR TYR; Similar ligands found: 77
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 0.714286 0.944444
3 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.585034 0.96
4 6NA PTR VAL ASN VAL 9PR 0.55 0.846154
5 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.541401 0.863014
6 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.540541 0.945946
7 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.534591 0.958904
8 PRO SER TYR SEP PRO THR SEP PRO SER 0.531034 0.891892
9 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.525641 0.863014
10 LYS PRO PHE PTR VAL ASN VAL NH2 0.519737 0.945205
11 TYR SEP PRO THR SEP PRO SER 0.507246 0.891892
12 N7P THR SEP PRO SER TYR SET 0.5 0.868421
13 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.493671 0.813333
14 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.490066 0.878378
15 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.487654 0.853333
16 LEU PHE GLY TYR PRO VAL TYR VAL 0.483444 0.821918
17 GLN ASN TYR PRO ILE VAL GLN 0.47973 0.810811
18 GLN MET PRO THR GLU ASP GLU TYR 0.474359 0.769231
19 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.472727 0.853333
20 PRO GLN PTR ILE PTR VAL PRO ALA 0.470968 0.893333
21 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.466258 0.818182
22 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.465839 0.826667
23 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.464968 0.821918
24 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.464968 0.821918
25 ACE PTR VAL ASN VAL 0.464567 0.69863
26 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.464286 0.8125
27 ARG THR PHE SER PRO THR TYR GLY LEU 0.463415 0.822785
28 DHI PRO PHE HIS LEU LEU VAL TYR 0.460606 0.776316
29 GLU VAL PTR GLU SER PRO 0.458904 0.931507
30 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.458333 0.779221
31 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.455696 0.824324
32 HIS SER ILE THR TYR LEU LEU PRO VAL 0.454545 0.807692
33 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.453416 0.8
34 PRO THR SEP PRO SER TYR 0.450331 0.878378
35 PRO GLN PTR GLU GLU ILE PRO ILE 0.449367 0.853333
36 VAL PRO LEU ARG PRO MET THR TYR 0.447853 0.746988
37 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.446667 0.864865
38 PRO GLN PTR GLU PTR ILE PRO ALA 0.446541 0.88
39 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.445122 0.7875
40 SER THR SEP PRO THR PHE ASN LYS 0.439759 0.878378
41 GLU ALA ASP PRO THR GLY HIS SER TYR 0.438596 0.828947
42 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.437126 0.831169
43 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.435897 0.851351
44 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.435028 0.846154
45 PTR VAL PRO MET LEU 0.42953 0.818182
46 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.429487 0.813333
47 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.428571 0.863014
48 ARG VAL SER PRO SER THR SER TYR THR PRO 0.427586 0.821918
49 ACE ASP ASP PTR VAL ASN VAL 0.426471 0.69863
50 SER ASP PTR MET ASN MET THR PRO 0.425 0.884615
51 ACE PRO ASP PTR GLU ASN LEU 0.423841 0.893333
52 ASP ILE ASN TYR TYR THR SER GLU PRO 0.41875 0.853333
53 SER PTR VAL ASN VAL GLN ASN 0.416667 0.780822
54 ACE PRO ALA PRO TYR 0.416667 0.72
55 THR PRO TYR ASP ILE ASN GLN MET LEU 0.416667 0.794872
56 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.415205 0.8
57 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.415094 0.810811
58 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.414773 0.833333
59 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.412121 0.815789
60 PHE SER ALA PTR PRO SER GLU GLU ASP 0.410256 0.917808
61 VAL TYR PRO IAS HIS ALA 0.410256 0.813333
62 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.409639 0.853333
63 ASP GLY PTR MET PRO 0.409396 0.831169
64 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.409396 0.864865
65 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.409357 0.746835
66 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.407407 0.808219
67 ASP ILE ALA TYR TYR THR SER GLU PRO 0.406452 0.84
68 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.40625 0.826667
69 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.405063 0.826667
70 ACE TYR PRO ILE GLN GLU THR 0.403846 0.76
71 PRO ARG GLY TYR PRO GLY GLN VAL 0.402516 0.783784
72 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.402439 0.837838
73 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.402439 0.837838
74 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.402299 0.807692
75 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.4 0.8125
76 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.4 0.853333
77 PHE PRO THR LYS ASP VAL ALA LEU 0.4 0.797297
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: 36
This union binding pocket(no: 1) in the query (biounit: 1jyq.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 4CJN QNZ None
2 2XOC ADP None
3 4CS9 AMP None
4 3IWD M2T None
5 5H20 GLC None
6 4XBA 5GP None
7 5WHT SIA GAL 2.08333
8 4RHS SIA SIA GAL 2.08333
9 5WHT SIA GAL GLC 2.08333
10 5WHT SIA 2.08333
11 4NFE BEN 3.125
12 3AJ4 SEP 3.125
13 2XG5 EC5 4.16667
14 2XG5 EC2 4.16667
15 3UYW TAU 4.16667
16 1ELI PYC 4.16667
17 2QK4 ATP 4.16667
18 4JCA CIT 5.20833
19 5JBE MAL 5.20833
20 5OES ADP 5.20833
21 4UEC MGT 5.20833
22 4RT1 C2E 6.25
23 1EU1 GLC 7.29167
24 5E5U MLT 7.29167
25 5WXU FLC 7.29167
26 4U8P UDP 9.375
27 1FUR MLT 9.375
28 6E8I PTR 12.5
29 1S68 AMP 12.5
30 5KK4 44E 12.5
31 4INI AMP 13.5417
32 3THR C2F 14.5833
33 4UCI ADN 16.6667
34 5Y4R C2E 16.6667
35 1USR SIA 19.7917
36 1USR SIA WIA 19.7917
Pocket No.: 2; Query (leader) PDB : 1JYQ; Ligand: MAZ PTR PTM ASN; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1jyq.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1RJW ETF None
2 2BVE PH5 None
3 3UEC ALA ARG TPO LYS None
4 2I7O REQ None
5 2BOS GLA GAL None
6 5JVB 2PO None
7 2BOS GLA GAL GLC None
8 1OSS BEN None
9 2ASF CIT None
10 3PTG 932 None
11 5LKC FUC GLA A2G 4.16667
12 3QX9 ATP 5.20833
13 1ZPR UMP 8.33333
14 4AU8 Z3R 10.4167
15 4ONT SIA GAL BGC 11.4583
16 1AV5 AP2 11.4583
17 2FOJ GLY ALA ARG ALA HIS SER SER 18.75
18 4LO6 SIA GAL 20.8333
19 5X7Q GLC GLC GLC GLC 21.875
APoc FAQ
Feedback