Receptor
PDB id Resolution Class Description Source Keywords
1NZL 1.9 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SRC SH2 DOMAIN BOUND TO DOUBLY PHOSPHOR PEPTIDE PQPYEPYIPI ROUS SARCOMA VIRUS (STRAIN SCHMIDT-RUPORGANISM_TAXID: 11889 SH2 DOMAIN PHOSPHOTYROSINE TRANSFERASE
Ref.: STRUCTURAL AND THERMODYNAMIC BASIS FOR THE INTERACT THE SRC SH2 DOMAIN WITH THE ACTIVATED FORM OF THE P BETA-RECEPTOR J.MOL.BIOL. V. 328 655 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:2000;
A:2001;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
PG4 A:3000;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
PRO GLN PTR GLU PTR ILE PRO ALA C:498;
 Valid;
 none;
 Kd = 0.07 uM
1135 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O44 1.7 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85052 HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
37 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
38 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
39 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
40 1CWE - ACE GLN PM3 GLU GLU ILE 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: PRO GLN PTR GLU PTR ILE PRO ALA; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO GLN PTR GLU PTR ILE PRO ALA 1 1
2 PRO GLN PTR GLU GLU ILE PRO ILE 0.878049 0.971014
3 PRO GLN PTR ILE PTR VAL PRO ALA 0.811024 0.985714
4 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.611111 0.927536
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.550633 0.985714
6 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.543624 0.831169
7 ACE GLN PM3 GLU GLU ILE PRO 0.532374 0.884058
8 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.530201 0.851351
9 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.52795 0.917808
10 GLU VAL PTR GLU SER PRO 0.524823 0.864865
11 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.522876 0.848101
12 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.509677 0.830986
13 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.487805 0.85
14 ALA THR PRO PHE GLN GLU 0.479167 0.722222
15 TRP GLU TYR ILE PRO ASN VAL 0.478788 0.789474
16 PTR VAL PRO MET LEU 0.472603 0.851351
17 ACE PTR GLU GLU ILE GLU 0.469231 0.728571
18 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.466258 0.859155
19 ACE TYR PRO ILE GLN GLU THR 0.463576 0.791667
20 LYS PRO PHE PTR VAL ASN VAL NH2 0.45625 0.90411
21 PRO MET GLN SER TPO PRO LEU 0.455128 0.772152
22 PRO SER TYR SEP PRO THR SEP PRO SER 0.454545 0.851351
23 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.454023 0.906667
24 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.452703 0.816901
25 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.452381 0.859155
26 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.452381 0.847222
27 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450617 0.87013
28 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.447853 0.853333
29 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.445205 0.928571
30 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.443038 0.88
31 LYS PRO SEP GLN GLU LEU 0.442857 0.783784
32 ACE PTR GLU GLU ILE ACE 0.442748 0.73913
33 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.441379 0.760563
34 6NA PTR VAL ASN VAL 9PR 0.440789 0.855263
35 LEU PRO SER PHE GLU THR ALA LEU 0.43949 0.733333
36 SER ASP PTR MET ASN MET THR PRO 0.4375 0.822785
37 THR PRO TYR ASP ILE ASN GLN MET LEU 0.437126 0.734177
38 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.437086 0.72973
39 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.435583 0.701299
40 BE2 GLU PTR ILE ASN GLN NH2 0.434211 0.733333
41 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.433333 0.72973
42 PRO ARG GLY TYR PRO GLY GLN VAL 0.433121 0.791667
43 ILE THR ASP GLN VAL PRO PHE SER VAL 0.432927 0.746667
44 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.430303 0.785714
45 LEU ASP GLU PTR VAL ALA THR ARG 0.42963 0.690141
46 SEP GLN GLU PTR 0.425373 0.680556
47 PRO THR SER SER GLU GLN ILE 0.42446 0.648649
48 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.424051 0.772152
49 TRP ASP ILE PRO PHE 0.423358 0.757143
50 LEU THR GLU PTR VAL ALA THR ARG 0.422222 0.662162
51 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.420118 0.74026
52 ASP GLU PTR GLU ASN VAL ASP 0.41958 0.684932
53 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.418605 0.779221
54 ACE PRO ILE GLN GLU GLU 0.41791 0.732394
55 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.416667 0.786667
56 ILE MET ASP GLN VAL PRO PHE SER VAL 0.414201 0.696203
57 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.412791 0.813333
58 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.411111 0.8375
59 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.411043 0.791667
60 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.409938 0.77027
61 ALA PHE ARG ILE PRO LEU THR ARG 0.409639 0.721519
62 GLN ILE MET TYR ASN TYR PRO ALA MET 0.408284 0.779221
63 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.408046 0.837838
64 LEU PRO PRO GLU GLU ARG LEU ILE 0.406452 0.733333
65 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.405714 0.797297
66 ACE PTR GLU GLU GLY 0.40458 0.742857
67 SER PTR VAL ASN VAL GLN ASN 0.401361 0.671053
68 ACE GLN GLU ARG GLU VAL PRO CYS 0.401316 0.675325
69 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.40113 0.775
70 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.4 0.72
71 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.4 0.873239
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO GLN PTR GLU PTR ILE PRO ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O44; Ligand: 852; 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: 1o44.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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