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 C ELLS (LAT) BY THE 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 ACTIVATION 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
898.865 n/a [P+](...
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 C ELLS (LAT) BY THE 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 ACTIVATION 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 473 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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
4 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
5 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
6 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
7 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
8 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
9 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
10 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
11 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
12 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
13 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
4 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
5 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
6 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
7 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
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 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
22 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
23 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
24 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
25 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
26 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
27 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
28 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
29 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
30 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
31 1SHA - PTR VAL PRO MET LEU n/a n/a
32 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
33 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
34 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
35 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
36 1A1A - ACE PTH GLU DIP n/a n/a
37 1SHB - PTR LEU ARG VAL ALA n/a n/a
38 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
39 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
40 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
41 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
42 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
43 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
44 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
45 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
46 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
47 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
48 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
49 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
50 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
51 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
52 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
53 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
54 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
55 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
56 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
57 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
58 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
59 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
60 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
61 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
62 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
63 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
64 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
65 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
66 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
67 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
68 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
69 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
70 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
71 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
72 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
73 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
74 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
75 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
76 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
77 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: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ARG GLU PTR VAL ASN VAL 1 1
2 ACE ASP ASP PTR VAL ASN VAL 0.669565 0.825397
3 ACE PTR VAL ASN VAL 0.642202 0.825397
4 SER PTR VAL ASN VAL GLN ASN 0.560976 0.833333
5 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.5 0.727273
6 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.5 0.787879
7 ALA PTR ARG 0.491379 0.888889
8 BE2 GLU PTR ILE ASN GLN NH2 0.489209 0.746479
9 PTR LEU ARG VAL ALA 0.476923 0.90625
10 ACE PTR GLU GLU GLY 0.474576 0.8125
11 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.472973 0.753247
12 ACE PTR GLU GLU ILE GLU 0.471545 0.769231
13 LEU ASP GLU PTR VAL ALA THR ARG 0.463415 0.793651
14 LEU THR GLU PTR VAL ALA THR ARG 0.459016 0.784615
15 ACE PRO ASP PTR GLU ASN LEU 0.453901 0.75
16 THR ASN GLU TYR TYR VAL 0.45 0.651515
17 LYS PRO PHE PTR VAL ASN VAL NH2 0.447368 0.714286
18 GLY GLU ALA TPO VAL PTR ALA 0.444444 0.8
19 ACE PTR GLU GLU ILE ACE 0.444444 0.742424
20 GLU VAL PTR GLU SER PRO 0.435714 0.701299
21 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.42953 0.776119
22 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.424051 0.753425
23 SEP GLN GLU PTR 0.424 0.769231
24 6NA PTR VAL ASN VAL 9PR 0.42069 0.708861
25 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.417808 0.616438
26 ACE ALA ARG THR GLU VAL TYR NH2 0.416058 0.815385
27 THR ASN GLU TYR LYS VAL 0.415385 0.707692
28 ACE ARG ARG LEU ASN FCL NH2 0.413043 0.75
29 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.411765 0.710526
30 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.411348 0.753846
31 GLY ASP GLU VAL LYS VAL PHE ARG 0.409722 0.727273
32 ASN LYS PTR GLY ASN CA 0.407407 0.794118
33 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.406667 0.681159
34 ARG ARG ARG GLU THR GLN VAL 0.403226 0.723077
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: 39
This union binding pocket(no: 1) in the query (biounit: 1r1q.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QX9 ATP 0.0105 0.40699 None
2 4QNW FMN 0.03188 0.40351 None
3 5L83 ASP TRP GLU ILE VAL 0.01603 0.40256 None
4 4MN3 ACE PHE ALA TYR M3L SER NH2 0.02003 0.40248 None
5 1GMN IDS SGN IDS SGN IDS 0.01007 0.40094 None
6 1V5Y FMN 0.04323 0.40055 None
7 2BVE PH5 0.002375 0.40922 3
8 1JOC ITP 0.003669 0.403 3
9 5BVE 4VG 0.01367 0.45311 5
10 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.01836 0.41108 5
11 3KPB SAM 0.04278 0.40458 5
12 4LRL TTP 0.01148 0.42698 6
13 5H5J FAD 0.02174 0.40965 6
14 5F1R 42O 0.03315 0.40688 6
15 1PDZ PGA 0.02907 0.40175 6
16 4RHS SIA SIA GAL 0.00157 0.45542 7
17 1SM4 FAD 0.01551 0.41426 7
18 1QFY FAD 0.04316 0.41237 7
19 1QFY NAP 0.04316 0.41237 7
20 3MHP FAD 0.02149 0.40985 7
21 3DJF BC3 0.02638 0.40808 7
22 5TV6 PML 0.01282 0.40586 7
23 2VPE ALA ARG THR MLY GLN THR ALA 0.006749 0.4282 7.93651
24 2FXU BID 0.009168 0.46761 8
25 4G1V FAD 0.01422 0.42622 8
26 1G51 AMO 0.03553 0.40587 8
27 2PID YSA 0.04176 0.402 8
28 3R5J ACE ALA ASP VAL ALA ASA 0.03448 0.40079 8
29 5GXU FAD 0.04311 0.40439 9
30 5CCM SAM 0.01554 0.4404 10
31 5CCM 4ZX 0.01944 0.43933 10
32 5TUZ SAM 0.0449 0.41358 10
33 5TUZ 7L6 0.0449 0.41358 10
34 1BC5 ACE ASN TRP GLU THR PHE 0.00632 0.42202 11
35 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.01596 0.40924 13.3333
36 5MW4 5JU 0.0487 0.40518 19
37 5LMK 6ZK 0.02603 0.40116 20
38 2RDG NDG FUC SIA GAL 0.007644 0.412 21
39 5W4W 9WG 0.03077 0.40899 28
Pocket No.: 2; Query (leader) PDB : 1R1Q; Ligand: ACE ARG GLU PTR VAL ASN VAL; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 1r1q.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.02548 0.4027 None
2 4WN5 MVC 0.03217 0.40219 None
3 4B0T ADP 0.02308 0.41309 7
4 4B74 1LH 0.01286 0.41977 11
5 5U98 1KX 0.01769 0.4483 21.2121
6 3GXW SIN 0.0003946 0.47146 25
7 5EEL MLA 0.0002399 0.40923 48
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