Receptor
PDB id Resolution Class Description Source Keywords
1A1B 2.2 Å EC: 2.7.1.112 C-SRC (SH2 DOMAIN) COMPLEXED WITH ACE-PHOSPHOTYR-GLU-(N,N- DIPENTYL AMINE) HOMO SAPIENS COMPLEX (TRANSFERASE/PEPTIDE)
Ref.: PEPTIDE LIGANDS OF PP60(C-SRC) SH2 DOMAINS: A THERMODYNAMIC AND STRUCTURAL STUDY. BIOCHEMISTRY V. 36 6283 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PTR GLU DIP C:100;
D:100;
Valid;
Valid;
none;
none;
Kd = 0.4 uM
476.638 n/a O=C([...
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 (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
2 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)NC(C....
3 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
4 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)NC(C....
5 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
6 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
9 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
10 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
11 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
12 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
13 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
14 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
15 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
16 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
17 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
18 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)NC(C....
19 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
20 1SHA - PTR VAL PRO MET LEU n/a n/a
21 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
22 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
23 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)NC(C....
24 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)NC(C....
25 1A1A - ACE PTH GLU DIP n/a n/a
26 1SHB - PTR LEU ARG VAL ALA n/a n/a
27 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
28 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)NC(C....
29 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
30 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
31 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
32 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
33 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)NC(C....
34 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
2 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)NC(C....
3 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
4 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)NC(C....
5 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
6 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
9 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
10 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
11 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
12 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
13 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
14 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
15 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
16 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
17 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
18 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)NC(C....
19 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
20 1SHA - PTR VAL PRO MET LEU n/a n/a
21 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
22 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
23 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)NC(C....
24 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)NC(C....
25 1A1A - ACE PTH GLU DIP n/a n/a
26 1SHB - PTR LEU ARG VAL ALA n/a n/a
27 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
28 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)NC(C....
29 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
30 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
31 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
32 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
33 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)NC(C....
34 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
35 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)NC(C....
36 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
37 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)NC(C....
38 1IJR - CC0 C29 H38 N3 O10 P CC(c1ccc(c....
39 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
40 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
41 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
50% Homology Family (75)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 3S9K - CIT C6 H8 O7 C(C(=O)O)C....
2 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)C1C....
3 3IMJ Ka = 2100000 M^-1 AYI C22 H32 N5 O9 P CCC(C)C(C(....
4 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
5 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)C(C(=....
6 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
7 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
8 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
9 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CCC(C)C(C(....
10 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
11 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
12 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)C(C(=....
13 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
14 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
15 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)CC(....
16 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
17 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
18 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
19 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)CC(....
20 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
21 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
22 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
23 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
24 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
25 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
26 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
27 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
28 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
29 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
30 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
31 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
32 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
33 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)NC(C....
34 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
35 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
36 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
37 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
38 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
39 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
40 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
41 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
42 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
43 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
44 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
45 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
46 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
47 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)NC(C....
48 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
49 1SHA - PTR VAL PRO MET LEU n/a n/a
50 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
51 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
52 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)NC(C....
53 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)NC(C....
54 1A1A - ACE PTH GLU DIP n/a n/a
55 1SHB - PTR LEU ARG VAL ALA n/a n/a
56 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
57 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)NC(C....
58 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
59 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
60 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
61 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
62 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)NC(C....
63 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
64 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)NC(C....
65 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
66 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
67 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
68 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)NC(C....
69 1IJR - CC0 C29 H38 N3 O10 P CC(c1ccc(c....
70 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
71 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
72 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
73 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
74 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
75 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PTR GLU DIP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PTR GLU DIP 1 1
2 ACE FTY GLU DIP 0.72093 0.824561
3 ACE PTH GLU DIP 0.612245 0.758065
4 ACE PHE ASP GLU MET GLU GLU CYS 0.48 0.722222
5 ACE 1PA GLU GLU ILE 0.457447 0.755102
6 ACE PTR GLU DIX 0.444444 0.754098
7 ACE MET GLU GLU VAL PHE 0.409524 0.75
8 ACE LEU PHE 0.406977 0.666667
9 ACE LEU PHE PHE GLK CF0 GLU 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O44; Ligand: 852; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 1o44.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4DSU BZI 0.00004301 0.58166
2 1Y8E SVR 0.0001046 0.56345
3 2XG5 EC5 0.0005183 0.51988
4 2XG5 EC2 0.0005183 0.51988
5 3I7V B4P 0.0001511 0.51808
6 1BC5 ACE ASN TRP GLU THR PHE 0.0004427 0.50988
7 4KBA 1QM 0.0002607 0.50969
8 4KBC 1QJ 0.000322 0.50507
9 4KBC 1QJ 0.0004136 0.49961
10 4KBC 1QJ 0.0004136 0.49961
11 3GXW SIN 0.0002766 0.49862
12 4RHS SIA SIA GAL 0.001943 0.48665
13 4KBA 1QM 0.0003811 0.48594
14 4C2C ALA ALA ALA 0.003283 0.4793
15 3SAO DBH 0.007665 0.46582
16 3GXW SIN 0.0003435 0.4615
17 3UZP 0CK 0.001338 0.46023
18 4KQP GLN 0.006419 0.45659
19 2G30 ALA ALA PHE 0.006319 0.45632
20 4L4J NAG NAG BMA MAN NAG 0.005977 0.45631
21 3UYT 0CK 0.00188 0.44927
22 3UYT 0CK 0.001981 0.44823
23 3UZP 0CK 0.002 0.44803
24 3UZP 0CK 0.002 0.44803
25 4FK7 P34 0.007671 0.44583
26 1O9U ADZ 0.01137 0.44485
27 1UNQ 4IP 0.01051 0.44461
28 3QX9 ATP 0.01109 0.44304
29 3UYT 0CK 0.002703 0.44198
30 3QX9 ATP 0.01187 0.44155
31 3ZJX BOG 0.01331 0.43979
32 2ZL7 FUC GAL NGA 0.01509 0.43881
33 2YKL NLD 0.006747 0.4386
34 3QX9 ATP 0.01293 0.43705
35 4CQK PIO 0.01526 0.43607
36 4CQK PIO 0.01568 0.43548
37 1UPR 4IP 0.02138 0.43544
38 3UYT 0CK 0.003757 0.43537
39 3ZJX BOG 0.01568 0.43477
40 3ZJX BOG 0.0161 0.43412
41 2FOJ GLY ALA ARG ALA HIS SER SER 0.01471 0.43399
42 3ZJX BOG 0.01641 0.43364
43 1I1E DM2 0.01526 0.43313
44 4CQK PIO 0.01766 0.43214
45 4CQK PIO 0.01778 0.43198
46 1UYY BGC BGC BGC 0.00918 0.43185
47 1QKQ MAN 0.01909 0.43112
48 4IAW LIZ 0.01399 0.43071
49 4X2K 3WO 0.008627 0.42927
50 4X2J 3WN 0.008627 0.42927
51 3UEC ALA ARG TPO LYS 0.02004 0.42889
52 4CQK PIO 0.0209 0.42831
53 1WW5 SGA BGC 0.0244 0.42784
54 2HBL AMP 0.01949 0.42717
55 3CM2 X23 0.02136 0.42551
56 3BP1 GUN 0.01189 0.42505
57 3H0L ADP 0.01793 0.42499
58 3H0L ADP 0.01962 0.4229
59 2O2U 738 0.01168 0.42278
60 2VDF OCT 0.02987 0.42259
61 3SJK LYS PRO VAL LEU ARG THR ALA 0.02342 0.42221
62 4IAW LIZ 0.01707 0.42205
63 3QBC B55 0.02488 0.42135
64 3H0L ADP 0.02141 0.42089
65 3KYF 5GP 5GP 0.01949 0.41906
66 3PA8 621 0.02874 0.41812
67 3CM2 X23 0.02635 0.41744
68 4RHS SIA SIA GAL 0.03393 0.41703
69 3BP1 GUN 0.02005 0.41699
70 3BP1 GUN 0.02005 0.41699
71 3H0L ADP 0.02164 0.4167
72 4HPP GLU 0.0286 0.41654
73 3ZOS 0LI 0.01844 0.41652
74 4CQK PIO 0.03345 0.41639
75 1YP6 PRZ 0.01141 0.41627
76 3JQ3 ADP 0.02235 0.41597
77 3JQ3 ADP 0.02235 0.41597
78 1I1Q TRP 0.02769 0.41493
79 1I1Q TRP 0.02769 0.41493
80 3H0L ADP 0.02376 0.41458
81 3H0L ADP 0.02391 0.41444
82 3H0L ADP 0.02421 0.41417
83 4CQK PIO 0.03645 0.41417
84 3CM2 X23 0.03004 0.41407
85 2IF8 ADP 0.03439 0.41384
86 1W2D ADP 0.0248 0.41362
87 3H0L ADP 0.02532 0.41315
88 4IAW LIZ 0.02591 0.41263
89 3QBC B55 0.03282 0.41202
90 3WG3 A2G GAL NAG FUC 0.04149 0.41127
91 2CYB TYR 0.04174 0.4111
92 1J78 OLA 0.03211 0.41064
93 1OPB RET 0.01619 0.40906
94 2OH5 ATP 0.04541 0.40885
95 2OH5 ATP 0.04541 0.40885
96 2OH5 ATP 0.04541 0.40885
97 1GPM AMP 0.03446 0.40876
98 1FHX 4IP 0.04308 0.40845
99 4NS0 PIO 0.03512 0.40793
100 3BY9 SIN 0.04761 0.40789
101 3KJD 78P 0.03903 0.40694
102 3CM2 X23 0.03933 0.40692
103 4NZ6 DGL 0.04932 0.40677
104 4LU3 AZM 0.03934 0.40676
105 2WBV SIA 0.0299 0.40454
106 3OUM TOF 0.04946 0.4044
107 1ZX5 LFR 0.02482 0.40381
108 1W6P NDG GAL 0.0479 0.40361
109 2WBV SIA 0.03036 0.40337
110 2PZI AXX 0.03454 0.40264
111 2Z48 NGA 0.04636 0.40263
112 3MBI HSX 0.04726 0.40247
113 1D2S DHT 0.02613 0.40221
114 4MN3 ACE PHE ALA TYR M3L SER NH2 0.03109 0.40166
115 4BQY FNT 0.03625 0.40157
116 2PZI AXX 0.03681 0.40123
117 1QY1 PRZ 0.01843 0.40043
118 1QY1 PRZ 0.01843 0.40043
119 3ACL 3F1 0.02878 0.40017
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