Receptor
PDB id Resolution Class Description Source Keywords
1R1Q 1.8 Å NON-ENZYME: BINDING STRUCTURAL BASIS FOR DIFFERENTIAL RECOGNITION OF TYROSINE PHOSPHORYLATED SITES IN THE LINKER FOR ACTIVATION OF T CELLT HE ADAPTOR PROTEIN GADS MUS MUSCULUS SH2 GADS LAT PHOSPHOPEPTIDE PEPTIDE BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR DIFFERENTIAL RECOGNITION OF TYROSINE-PHOSPHORYLATED SITES IN THE LINKER FOR ACT OF T CELLS (LAT) BY THE ADAPTOR GADS. EMBO J. V. 23 1441 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ARG GLU PTR VAL ASN VAL C:555;
D:555;
Valid;
Valid;
none;
none;
submit data
897.857 n/a P(=O)...
SO4 A:502;
B:500;
B:501;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R1Q 1.8 Å NON-ENZYME: BINDING STRUCTURAL BASIS FOR DIFFERENTIAL RECOGNITION OF TYROSINE PHOSPHORYLATED SITES IN THE LINKER FOR ACTIVATION OF T CELLT HE ADAPTOR PROTEIN GADS MUS MUSCULUS SH2 GADS LAT PHOSPHOPEPTIDE PEPTIDE BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR DIFFERENTIAL RECOGNITION OF TYROSINE-PHOSPHORYLATED SITES IN THE LINKER FOR ACT OF T CELLS (LAT) BY THE ADAPTOR GADS. EMBO J. V. 23 1441 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
2 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
3 1R1Q - ACE ARG GLU PTR VAL ASN VAL 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: ACE ARG GLU PTR VAL ASN VAL; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ARG GLU PTR VAL ASN VAL 1 1
2 ACE PTR VAL ASN VAL 0.686275 0.825397
3 ACE ASP ASP PTR VAL ASN VAL 0.682243 0.825397
4 SER PTR VAL ASN VAL GLN ASN 0.557377 0.833333
5 ALA PTR ARG 0.522124 0.888889
6 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.521739 0.787879
7 PTR LEU ARG VAL ALA 0.52 0.90625
8 ACE PTR GLU GLU GLY 0.5 0.8125
9 ACE PTR GLU GLU ILE GLU 0.495726 0.769231
10 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.493506 0.74026
11 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.486111 0.753247
12 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.480263 0.753425
13 ACE ALA ARG THR GLU VAL TYR NH2 0.469697 0.815385
14 ACE PRO ASP PTR GLU ASN LEU 0.467153 0.75
15 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.465753 0.776119
16 ARG ARG ARG GLU THR GLN VAL 0.458333 0.727273
17 GLU VAL PTR GLU SER PRO 0.452555 0.714286
18 GLY GLU ALA TPO VAL PTR ALA 0.451128 0.830769
19 LEU ASP GLU PTR VAL ALA THR ARG 0.45082 0.809524
20 THR ASN GLU TYR TYR VAL 0.449153 0.666667
21 LEU THR GLU PTR VAL ALA THR ARG 0.446281 0.8
22 GLY ASP GLU VAL LYS VAL PHE ARG 0.443662 0.727273
23 GLY ARG PHE GLN VAL THR 0.439394 0.712121
24 LYS PRO PHE PTR VAL ASN VAL NH2 0.437086 0.727273
25 ALA ARG THR GLU LEU TYR ARG SER LEU 0.43662 0.794118
26 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.436242 0.80303
27 GLU THR VAL ARG PHE GLN SER ASP 0.430556 0.757576
28 THR ASN GLU TYR LYS VAL 0.429688 0.738462
29 6NA PTR VAL ASN VAL 9PR 0.429577 0.708861
30 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.427632 0.808824
31 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.427481 0.716418
32 SER SER ARG LYS GLU TYR TYR ALA 0.424242 0.735294
33 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.422819 0.776119
34 BE2 GLU PTR ILE ASN GLN NH2 0.414966 0.746479
35 GLY ASN PHE LEU GLN SER ARG 0.414286 0.75
36 SEP GLN GLU PTR 0.41129 0.769231
37 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.410256 0.753623
38 ACE GLU ALA GLN THR ARG LEU 0.409091 0.727273
39 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.408805 0.797101
40 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.408451 0.616438
41 ASP ALA GLU PHE ARG HIS ASP 0.407407 0.746032
42 GLU LEU LYS TPO GLU ARG TYR 0.406667 0.882353
43 SER ASP TYR GLN ARG LEU 0.406015 0.8
44 ARG ABA VAL ILE PHE ALA ASN ILE 0.405594 0.769231
45 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.405405 0.681159
46 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.404255 0.769231
47 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.402685 0.791045
48 ACE PTR GLU DIX 0.4 0.712329
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R1Q; Ligand: ACE ARG GLU PTR VAL ASN VAL; 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: 1r1q.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1R1Q; Ligand: ACE ARG GLU PTR VAL ASN VAL; 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: 1r1q.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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