Receptor
PDB id Resolution Class Description Source Keywords
4P9Z 1.8 Å NON-ENZYME: SIGNAL_HORMONE GRB2 SH2 COMPLEXED WITH A PTYR-AC6C-ASN TRIPEPTIDE HOMO SAPIENS GRB2 SH2 CATION-PI INTERACTION SIGNALING PROTEIN-ANTAGONIS
Ref.: PROTEIN-LIGAND INTERACTIONS: PROBING THE ENERGETICS PUTATIVE CATION-PI INTERACTION. BIOORG.MED.CHEM.LETT. V. 24 3164 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:203;
A:202;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NMI PTR 02K ASN NH2 B:1;
Valid;
none;
Kd = 87.7 nM
683.679 n/a P(=O)...
GOL A:201;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL A:204;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P9Z 1.8 Å NON-ENZYME: SIGNAL_HORMONE GRB2 SH2 COMPLEXED WITH A PTYR-AC6C-ASN TRIPEPTIDE HOMO SAPIENS GRB2 SH2 CATION-PI INTERACTION SIGNALING PROTEIN-ANTAGONIS
Ref.: PROTEIN-LIGAND INTERACTIONS: PROBING THE ENERGETICS PUTATIVE CATION-PI INTERACTION. BIOORG.MED.CHEM.LETT. V. 24 3164 2014
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
8 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
9 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
10 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
11 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
12 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
13 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
14 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
15 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
16 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
17 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
18 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
19 3N84 - PTR VAL ASN VAL PRO 011 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: NMI PTR 02K ASN NH2; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 NMI PTR 02K ASN NH2 1 1
2 ACE PTR 02K ASN NH2 0.648649 0.814286
3 ACE PTR AC5 ASN NH2 0.616071 0.814286
4 ACE PTR 192 ASN NH2 0.598214 0.746479
5 PHQ PTR 02K ASN NH2 0.570312 0.733333
6 ACT PTR 03E ASN NH2 0.52459 0.802817
7 ACT PTR 1AC ASN NH2 0.467213 0.732394
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P9Z; Ligand: NMI PTR 02K ASN NH2; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4p9z.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 45.2991
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