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Receptor
PDB id Resolution Class Description Source Keywords
1R1P 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 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 ASP ASP PTR VAL ASN VAL E:555;
F:555;
G:555;
H:555;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
840.713 n/a P(=O)...
SO4 A:500;
A:508;
B:501;
B:504;
B:509;
C:502;
C:507;
D:503;
D:505;
D:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
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 ASP ASP PTR VAL ASN VAL; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP ASP PTR VAL ASN VAL 1 1
2 ACE PTR VAL ASN VAL 0.853659 1
3 ACE ARG GLU PTR VAL ASN VAL 0.682243 0.825397
4 SER PTR VAL ASN VAL GLN ASN 0.588785 0.864407
5 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.492308 0.722222
6 6NA PTR VAL ASN VAL 9PR 0.487805 0.69863
7 ACE PRO ASP PTR GLU ASN LEU 0.483607 0.742857
8 LYS PRO PHE PTR VAL ASN VAL NH2 0.470149 0.694444
9 SER ASP PTR MET ASN MET THR PRO 0.458647 0.649351
10 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.458333 0.708333
11 ACE PTR 192 ASN NH2 0.45283 0.859649
12 ACE PTR GLU GLU ILE GLU 0.448598 0.824561
13 BE2 GLU PTR ILE ASN GLN NH2 0.446154 0.793651
14 ACE PTR AC5 ASN NH2 0.444444 0.816667
15 GLY GLU ALA TPO VAL PTR ALA 0.441667 0.830508
16 ACE PTR GLU GLU GLY 0.436893 0.779661
17 ACE PTR 02K ASN NH2 0.436364 0.816667
18 ARG LEU ASN PTR ALA GLN LEU TRP HIS ARG 0.435897 0.943396
19 ILE ASN PHE ASP PHE ASN THR ILE 0.432432 0.677966
20 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.432 0.688525
21 LEU ASP GLU PTR VAL ALA THR ARG 0.427273 0.907407
22 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.426471 0.69863
23 PHE SER ALA PTR VAL SER GLU GLU ASP 0.421488 0.813559
24 GLU VAL PTR GLU SER PRO 0.409449 0.680556
25 LEU THR GLU PTR VAL ALA THR ARG 0.409091 0.892857
26 ALA PTR ARG 0.407407 0.714286
27 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.40625 0.677419
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: 94
This union binding pocket(no: 1) in the query (biounit: 1r1q.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4IPH 1FJ None
2 6ASZ GLN THR ALA ARG M3L SER None
3 4QVB F42 None
4 4NVQ 2OD None
5 6EQS BV8 None
6 1GAW FAD None
7 3QX9 ATP None
8 2HRL SIA GAL SIA BGC NGA CEQ None
9 4QNW FMN None
10 1WN3 HXC None
11 5L83 ASP TRP GLU ILE VAL None
12 3NY4 SMX None
13 4MN3 ACE PHE ALA TYR M3L SER NH2 None
14 1V5Y FMN None
15 5CUO COA 2
16 5MRH Q9Z 2
17 5N5U 7N8 3
18 1T9M FMN 3
19 5N5U AMP 3
20 2BVE PH5 3
21 1JOC ITP 3
22 3PE2 E1B 4
23 4U03 TLL 4
24 3OZV FAD 4
25 3OZV ECN 4
26 5VKM GAL SIA 5
27 5FM0 WAQ 5
28 2EQA AMP 5
29 1G79 PLP 5
30 1G79 FMN 5
31 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 5
32 6BQK Z1E 5
33 3KPB SAM 5
34 4ZEI LAO 5
35 5F1R 42O 6
36 4LRL TTP 6
37 1XOC VAL ASP SER LYS ASN THR SER SER TRP 6
38 3TCT 3MI 6
39 5N81 8Q2 6
40 4CS4 ANP 6
41 5H5J FAD 6
42 3FJO FAD 6
43 6FA4 D1W 6
44 1F20 FAD 6
45 5WHT SIA GAL GLC 7
46 5WHT SIA 7
47 5WHT SIA GAL 7
48 4RHS SIA SIA GAL 7
49 5KJK SAM 7
50 5KJK 6T1 7
51 3IVV ASP GLU VAL THR SER THR THR SER SER SER 7
52 1SM4 FAD 7
53 3MHP FAD 7
54 1QFY FAD 7
55 1QFY NAP 7
56 3VO1 FAD 7
57 3DJF BC3 7
58 5TV6 PML 7
59 2VPE ALA ARG THR MLY GLN THR ALA 7.93651
60 2FXU BID 8
61 4G1V FAD 8
62 3NEM AMO 8
63 1BKJ FMN 8
64 1G51 AMO 8
65 4DQL FAD 8
66 2PID YSA 8
67 3R5J ACE ALA ASP VAL ALA ASA 8
68 5UBG PRT 9
69 5GXU FAD 9
70 4ITH RCM 9
71 2R14 FMN 9
72 5CCM SAM 10
73 5CCM 4ZX 10
74 5TUZ 7L6 10
75 5TUZ SAM 10
76 5OGX FAD 10
77 2P3C 3TL 10.101
78 1BC5 ACE ASN TRP GLU THR PHE 11
79 3RS8 ALA TRP LEU PHE GLU ALA 11
80 4Z87 GDP 13
81 2VNF ALA ARG THR M3L GLN THR ALA ARG LYS SER 13.3333
82 3G5N PB2 14
83 43CA NPO 14
84 5LIA 6XN 17
85 4RVU NDP 17
86 4LO6 SIA GAL 17
87 5U3B 7TD 19
88 5MW4 5JU 19
89 5WXH ALA ARG THR M3L GLN THR ALA 19.0476
90 4HVA 4HV 20
91 5LMK 6ZK 20
92 2RDG NDG FUC SIA GAL 21
93 1NMB NAG NAG BMA MAN MAN MAN MAN 21
94 6E8I PTR 27
95 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 50
Pocket No.: 2; Query (leader) PDB : 1R1Q; Ligand: ACE ARG GLU PTR VAL ASN VAL; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 1r1q.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2D37 FMN None
2 2D37 NAD None
3 4NAT ADP None
4 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU None
5 4WN5 MVC None
6 2O4C NAD None
7 2XOC ADP 2
8 1RP0 AHZ 3
9 1E19 ADP 4
10 2A0W DIH 5
11 6C4A PYR 5
12 4CS4 AXZ 6
13 4B0T ADP 7
14 4B74 1LH 11
15 1EU1 GLC 11
16 2JEV NHQ 13
17 3DLG GWE 15
18 3FHR P4O 19
19 1U1I NAD 19
20 5U98 1KX 21.2121
21 3GXW SIN 25
22 2AEB ABH 26
23 1V25 ANP 27
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