Receptor
PDB id Resolution Class Description Source Keywords
1SHB 2 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF THE PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 OF V-SRC COMPLEXED WITH TYROSINE-PHOSPHORYLATED P EPTIDES ROUS SARCOMA VIRUS PHOSPHOTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE PHOSPHOTYROSINE RECOGNITION DOMAIN SH2 OF V-SRC COMPLEXED WITH TYROSINE-PHOSPHORYLATED PEPTIDES. NATURE V. 358 646 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PTR LEU ARG VAL ALA B:201;
Valid;
none;
submit data
699.723 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: PTR LEU ARG VAL ALA; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 PTR LEU ARG VAL ALA 1 1
2 ALA PTR ARG 0.528302 0.949153
3 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.519084 0.716418
4 PHE GLU ASP LEU ARG VAL SER SER PHE 0.519084 0.716418
5 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.511111 0.8125
6 GLU LEU LYS TPO GLU ARG TYR 0.477941 0.907692
7 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.475 0.707692
8 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.465116 0.716418
9 ARG ARG ARG VAL ARG 00S 0.460177 0.725806
10 TYR HIS SEP VAL VAL ARG TYR ALA 0.457746 0.791667
11 LYS PRO VAL LEU ARG THR ALA 0.455224 0.626667
12 PHE TYR ARG ALA LEU MET 0.454545 0.772727
13 ARG ARG LEU ILE PHE NH2 0.453782 0.766667
14 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.452174 0.754098
15 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.449275 0.753846
16 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.447761 0.8125
17 ALA ARG THR GLU LEU TYR ARG SER LEU 0.447761 0.787879
18 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.446809 0.796875
19 MET ABA LEU ARG MET THR ALA VAL MET 0.446154 0.652174
20 PHE ARG TYR LEU GLY 0.443548 0.796875
21 SER GLU LEU GLU ILE LYS ARG TYR 0.441176 0.75
22 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.43662 0.825397
23 MET CYS LEU ARG MET THR ALA VAL MET 0.43609 0.676471
24 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.434109 0.8125
25 PHQ LEU VAL ARG TYR 0.434109 0.828125
26 PHE SER ALA PTR VAL SER GLU GLU ASP 0.433071 0.727273
27 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.430769 0.6875
28 TYR PRO LYS ARG ILE ALA 0.428571 0.69863
29 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.428571 0.787879
30 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.427586 0.712121
31 ARG ARG ALA ALA 0.427184 0.728814
32 GLU LEU LYS ARG LYS MET ILE TYR MET 0.426573 0.75
33 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.426471 0.720588
34 MET CYS LEU ARG NLE THR ALA VAL MET 0.426471 0.666667
35 ASN ARG LEU LEU LEU THR GLY 0.426087 0.707692
36 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.424 0.692308
37 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.423729 0.681818
38 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.422819 0.688312
39 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.422535 0.796875
40 LYS ARG ARG LYS SEP VAL 0.422414 0.796875
41 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.421488 0.693548
42 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.421429 0.822581
43 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.419355 0.684211
44 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.418803 0.681818
45 SER PTR VAL ASN VAL GLN ASN 0.417323 0.772727
46 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.416058 0.704225
47 SER GLU ILE GLU PHE ALA ARG LEU 0.416058 0.712121
48 GLU ALA GLN THR ARG LEU 0.416 0.703125
49 HIS MET THR GLU VAL VAL ARG ARG CYS 0.415493 0.653333
50 ACE ALA ARG THR GLU VAL TYR NH2 0.415385 0.78125
51 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.414815 0.764706
52 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.412587 0.644737
53 GLU LEU ARG ARG LYS MET MET TYR MET 0.411765 0.776119
54 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.411348 0.8125
55 PTR VAL PRO MET LEU 0.410448 0.716216
56 ALA ALA LEU THR ARG ALA 0.410256 0.698413
57 ARG GLN ALA SEP LEU SER ILE SER VAL 0.410072 0.787879
58 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.409396 0.772727
59 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.407767 0.711864
60 GLY GLU ALA TPO VAL PTR ALA 0.407692 0.825397
61 SER SER ILE GLU PHE ALA ARG LEU 0.407143 0.727273
62 ALA ARG LYS LEU ASP 0.40708 0.698413
63 ASN ARG LEU ILE LEU THR GLY 0.40678 0.65625
64 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.406667 0.671429
65 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.406504 0.704918
66 ALA ARG TPO LYS 0.405172 0.809524
67 THR ARG ARG GLU THR GLN LEU 0.404959 0.707692
68 GLN ARG SER THR SEP THR 0.404762 0.784615
69 ALA ILE LEU HIS ARG LEU LEU GLN 0.404412 0.661765
70 ARG ARG GLU VAL HIS THR TYR TYR 0.40411 0.69863
71 ASN ARG LEU MET LEU THR GLY 0.403226 0.666667
72 ASP ARG VAL TYR ILE HIS PRO PHE 0.402778 0.71831
73 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.402685 0.661972
74 SER LEU ARG PHE LEU TYR GLU GLY 0.40146 0.75
75 GLU LEU ASN ARG LYS MET ILE TYR MET 0.401316 0.71831
76 DTY ILE ARG LEU LPD 0.4 0.708333
Similar Ligands (3D)
Ligand no: 1; Ligand: PTR LEU ARG VAL 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
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