Receptor
PDB id Resolution Class Description Source Keywords
1TZE 2.1 Å NON-ENZYME: SIGNAL_HORMONE SIGNAL TRANSDUCTION ADAPTOR GROWTH FACTOR, GRB2 SH2 DOMAIN C WITH PHOSPHOTYROSYL HEPTAPEPTIDE LYS-PRO-PHE-PTYR-VAL-ASN-V( KFPPYVNC-NH2) HOMO SAPIENS SIGNAL TRANSDUCTION ADAPTOR GROWTH FACTOR BOUND PROTEIN 2 (GHOMOLOGY 2 DOMAIN (SH2) PHOSPHOTYROSYL HEPTAPEPTIC LIGAND(SIGNAL TRANSDUCTION-PEPTIDE) COMPLEX (SIGNAL TRANSDUCTIONCOMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF GRB2-SH2 REVEAL NOVEL LIGAND BINDING MODE. NAT.STRUCT.BIOL. V. 3 586 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS PRO PHE PTR VAL ASN VAL NH2 I:1;
Valid;
none;
ic50 = 148 nM
946.033 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 (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
2 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
3 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
4 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
5 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
6 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
7 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
8 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
9 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
10 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
11 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
12 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
13 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
14 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
15 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
16 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
17 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
18 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
19 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
20 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
21 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
22 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
23 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
24 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
25 1R1Q - ACE ARG GLU PTR VAL ASN VAL 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: LYS PRO PHE PTR VAL ASN VAL NH2; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS PRO PHE PTR VAL ASN VAL NH2 1 1
2 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.843284 0.985915
3 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.615385 0.893333
4 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.576923 0.851351
5 6NA PTR VAL ASN VAL 9PR 0.571429 0.893333
6 SER THR SEP PRO THR PHE ASN LYS 0.531646 0.876712
7 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.519737 0.945205
8 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.510638 0.888889
9 LEU PRO PHE GLU LYS SER THR VAL MET 0.484663 0.721519
10 ACE PTR VAL ASN VAL 0.476562 0.694444
11 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.47561 0.815789
12 ILE THR ASP GLN VAL PRO PHE SER VAL 0.475 0.736842
13 ARG SEP PRO VAL PHE SER 0.474684 0.769231
14 ACE PRO ASP PTR GLU ASN LEU 0.472973 0.891892
15 GLY SER ASP PRO PHE LYS 0.471831 0.716216
16 PHE PRO THR LYS ASP VAL ALA LEU 0.471698 0.77027
17 PRO GLN PTR ILE PTR VAL PRO ALA 0.471338 0.917808
18 ACE ASP ASP PTR VAL ASN VAL 0.470149 0.694444
19 LEU PRO PHE ASP LYS THR THR ILE MET 0.469512 0.721519
20 GLU VAL PTR GLU SER PRO 0.469388 0.878378
21 SER PTR VAL ASN VAL GLN ASN 0.468085 0.72973
22 PHE SER ALA PTR PRO SER GLU GLU ASP 0.467105 0.890411
23 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.464286 0.917808
24 SER ASP PTR MET ASN MET THR PRO 0.462025 0.835443
25 DHI PRO PHE HIS LEU LEU VAL TYR 0.461078 0.773333
26 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.460227 0.820513
27 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.459627 0.736842
28 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.458824 0.776316
29 LEU PRO PHE ASP LYS SER THR ILE MET 0.458824 0.7125
30 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.458333 0.797297
31 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.45625 0.887324
32 PRO GLN PTR GLU PTR ILE PRO ALA 0.45625 0.90411
33 ARG PRO MET THR PHE LYS GLY ALA LEU 0.454545 0.678571
34 1IP CYS PHE SER LYS PRO ARG 0.453988 0.691358
35 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.453416 0.75
36 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.45283 0.890411
37 PRO GLN PTR GLU GLU ILE PRO ILE 0.45 0.876712
38 PTR VAL PRO MET LEU 0.449664 0.815789
39 TYR PRO PHE PHE NH2 0.447761 0.746479
40 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.445122 0.726027
41 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.44375 0.780822
42 PHE ASN PHE PRO GLN ILE THR 0.441558 0.76
43 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.441176 0.835616
44 DPN PRO DAR DTH NH2 0.440559 0.688312
45 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.437909 0.774648
46 ACE ARG GLU PTR VAL ASN VAL 0.437086 0.727273
47 LEU ASN PHE PRO ILE SER PRO 0.436242 0.763158
48 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.435294 0.851351
49 PHE ASN ARG PRO VAL 0.433333 0.736842
50 ALA CYS SEP PRO GLN PHE GLY 0.433121 0.821918
51 SER PRO ILE VAL PRO SER PHE ASP MET 0.432927 0.7125
52 ALA THR PRO PHE GLN GLU 0.431818 0.708333
53 PHE SER ALA PTR VAL SER GLU GLU ASP 0.431507 0.712329
54 DPN PRO DAR ILE NH2 0.430556 0.649351
55 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.429487 0.786667
56 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.429379 0.734177
57 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.429379 0.769231
58 LEU SER SER PRO VAL THR LYS SER PHE 0.428571 0.756757
59 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.428571 0.797297
60 ILE MET ASP GLN VAL PRO PHE SER VAL 0.428571 0.6875
61 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.427711 0.773333
62 LEU PHE GLY TYR PRO VAL TYR VAL 0.427673 0.794521
63 LEU PRO SER PHE GLU THR ALA LEU 0.427673 0.746667
64 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.426829 0.705128
65 LEU PRO PHE GLU ARG ALA THR VAL MET 0.426136 0.686747
66 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.42515 0.794872
67 PHE GLU ASP ASN PHE VAL PRO 0.423841 0.830986
68 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.423313 0.74359
69 LYS THR PHE PRO PRO THR GLU PRO LYS 0.423313 0.780822
70 LYS PRO VAL LEU ARG THR ALA 0.423077 0.683544
71 LYS PRO HIS SER ASP 0.422819 0.710526
72 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.42236 0.773333
73 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.421687 0.907895
74 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.420732 0.794521
75 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.420732 0.794521
76 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.418994 0.894737
77 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.418301 0.833333
78 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.418182 0.792683
79 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.418079 0.771084
80 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.417989 0.809524
81 THR PRO TYR ASP ILE ASN GLN MET LEU 0.417647 0.746835
82 ALA PHE ARG ILE PRO LEU THR ARG 0.415663 0.7125
83 MAA LYS PRO PHE 0.415493 0.704225
84 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.415385 0.657534
85 LEU PRO PHE ASP ARG THR THR ILE MET 0.413793 0.690476
86 ARG PRO MET THR TYR LYS GLY ALA LEU 0.412088 0.714286
87 LYS ALA VAL PHE ASN PHE ALA THR MET 0.410256 0.615385
88 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.409357 0.835616
89 LYS PRO LYS 0.408 0.647887
90 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.407895 0.767123
91 LYS ALA VAL TYR ASN PHE ALA THR MET 0.407407 0.653846
92 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.406417 0.810811
93 GLN VAL ASN PHE LEU GLY LYS 0.405229 0.638889
94 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.404624 0.703704
95 ARG THR PHE SER PRO THR TYR GLY LEU 0.404624 0.775
96 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.403509 0.826667
97 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.403226 0.710843
98 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.403226 0.759494
99 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.402367 0.730769
100 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.402235 0.7375
101 THR LYS ASN TYR LYS GLN PHE SER VAL 0.401316 0.689189
102 ASP GLY PTR MET PRO 0.401316 0.828947
103 DPN PRO DAR CYS NH2 0.4 0.644737
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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