Receptor
PDB id Resolution Class Description Source Keywords
5GJI 0.9 Å EC: 2.-.-.- PI3K P85 N-TERMINAL SH2 DOMAIN/CD28-DERIVED PEPTIDE COMPLEX HOMO SAPIENS ANTIGENS PHOSPHOPEPTIDES SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES AND THERMODYNAMIC ANALYSIS REVEA DISTINCT MECHANISMS OF CD28 PHOSPHOPEPTIDE BINDING SRC HOMOLOGY 2 (SH2) DOMAINS OF THREE ADAPTOR PROTE J. BIOL. CHEM. V. 292 1052 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:501;
A:503;
A:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SER ASP PTR MET ASN MET THR PRO B:189;
Valid;
Atoms found MORE than expected: % Diff = 1.058;
submit data
1035.04 n/a S(CCC...
GOL B:201;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GJI 0.9 Å EC: 2.-.-.- PI3K P85 N-TERMINAL SH2 DOMAIN/CD28-DERIVED PEPTIDE COMPLEX HOMO SAPIENS ANTIGENS PHOSPHOPEPTIDES SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES AND THERMODYNAMIC ANALYSIS REVEA DISTINCT MECHANISMS OF CD28 PHOSPHOPEPTIDE BINDING SRC HOMOLOGY 2 (SH2) DOMAINS OF THREE ADAPTOR PROTE J. BIOL. CHEM. V. 292 1052 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6WM1 Ka = 26000000 M^-1 ACE PTR 02K ASN PRA n/a n/a
7 6WO2 Ka = 16000000 M^-1 ACE PTR 02K ASN U67 n/a n/a
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 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
22 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
23 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
24 1SHA - PTR VAL PRO MET LEU n/a n/a
25 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
26 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
27 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
28 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
29 1A1A - ACE PTH GLU DIP n/a n/a
30 1SHB - PTR LEU ARG VAL ALA n/a n/a
31 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
32 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
33 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
34 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
35 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
36 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
37 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
38 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
39 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
40 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
41 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
42 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
43 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
44 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
45 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
46 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
47 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
48 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
49 3MXY Kd = 384.8 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
50 3WA4 - SER ASP PTR MET ASN MET THR PRO n/a n/a
51 3MXC Kd = 286.1 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
52 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
53 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
54 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
55 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
56 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
57 1TZE ic50 = 0.148 uM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
58 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
59 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
60 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
61 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
62 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
63 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
64 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
65 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
66 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
67 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER ASP PTR MET ASN MET THR PRO; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 SER ASP PTR MET ASN MET THR PRO 1 1
2 ASP GLY PTR MET PRO 0.590909 0.92
3 GLU VAL PTR GLU SER PRO 0.577778 0.894737
4 THR PRO TYR ASP ILE ASN GLN MET LEU 0.525641 0.857143
5 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.519481 0.907895
6 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.517483 0.769231
7 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.509934 0.909091
8 SER ARG ASP HIS SER ARG THR PRO MET 0.503067 0.804878
9 PTR VAL PRO MET LEU 0.5 0.881579
10 ILE MET ASP GLN VAL PRO PHE SER VAL 0.490566 0.818182
11 ASP ILE ASN TYS TYS THR SER GLU PRO 0.490066 0.825581
12 SER PTR VAL ASN VAL GLN ASN 0.489051 0.75
13 ASP ILE ASN TYR TYR THR SER GLU PRO 0.48366 0.820513
14 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.481707 0.883117
15 GLN ILE MET TYR ASN TYR PRO ALA MET 0.475 0.810127
16 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.467532 0.906667
17 ASP GLU PTR GLU ASN VAL ASP 0.467153 0.697368
18 THR PRO GLN ASP LEU ASN THR MET LEU 0.466667 0.815789
19 GLN MET PRO THR GLU ASP GLU TYR 0.464968 0.855263
20 LYS PRO PHE PTR VAL ASN VAL NH2 0.462025 0.835443
21 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.461538 0.820513
22 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.461078 0.848101
23 SER PRO ILE VAL PRO SER PHE ASP MET 0.459119 0.820513
24 6NA PTR VAL ASN VAL 9PR 0.456376 0.860759
25 LEU PRO PHE ASP LYS THR THR ILE MET 0.451219 0.807692
26 ASP PHE ALA ASN THR PHE LEU PRO 0.450331 0.769231
27 LEU PRO PHE ASP LYS SER THR ILE MET 0.449704 0.820513
28 PRO GLN PTR GLU GLU ILE PRO ILE 0.449367 0.844156
29 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.448052 0.805195
30 LEU PRO PHE ASP ARG THR THR ILE MET 0.446429 0.771084
31 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.446429 0.835443
32 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.440217 0.914634
33 ILE THR ASP GLN VAL PRO PHE SER VAL 0.438272 0.779221
34 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.4375 0.828947
35 PRO GLN PTR GLU PTR ILE PRO ALA 0.4375 0.822785
36 ACE GLN PM3 GLU GLU ILE PRO 0.425676 0.766234
37 PRO GLN PTR ILE PTR VAL PRO ALA 0.425 0.8125
38 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.424242 0.8125
39 SER THR SEP PRO THR PHE ASN LYS 0.422619 0.868421
40 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.421384 0.884615
41 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.421384 0.815789
42 LEU ASN PHE PRO ILE SER PRO 0.416107 0.782051
43 ALA SER ASN GLU ASP MET GLU THR MET 0.416058 0.666667
44 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.410112 0.886076
45 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.409836 0.72619
46 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.409357 0.794872
47 SER LEU PHE HIS 22G THR PRO 0.408046 0.777778
48 ASN ASP THR SER GLN THR SER SER PRO SER OPE 0.406061 0.868421
49 ASP ILE ALA TYR TYR THR SER GLU PRO 0.403846 0.807692
50 PHE ASN PHE PRO GLN ILE THR 0.403846 0.75641
51 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.403614 0.898734
52 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.402685 0.78481
53 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.40113 0.788235
54 SER LEU LYS ILE ASP ASN MET ASP 0.4 0.662338
55 GLU PHE SER PRO 0.4 0.72
Similar Ligands (3D)
Ligand no: 1; Ligand: SER ASP PTR MET ASN MET THR PRO; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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