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)N[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)N[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)N[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)N[C@....
24 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[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)N[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)N[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)N[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)N[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)N[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)N[C@....
24 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[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)N[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)N[C@....
34 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
35 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
36 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
37 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
38 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
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 = 1.2e+06 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
3 3IMJ Ka = 2.1e+06 M^-1 AYI C22 H32 N5 O9 P CC[C@H](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@@H....
6 3S8O Ka = 6.96e+06 M^-1 ACE PTR 02K ASN NH2 n/a n/a
7 3OVE Ka = 3.7e+06 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 CC[C@H](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 = 1e+06 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
13 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
14 3N8M Ka = 6.5e+06 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)C[C....
16 3S8N Ka = 1.61e+06 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)C[C....
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 = 1e+07 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)N[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)N[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)N[C@....
53 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[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)N[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)N[C@....
63 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
64 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[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)N[C@....
69 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
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
Pocket no: 1; Query (leader) PDB : 1O44; Ligand: 852; Similar sites found: 108
This union binding pocket (no: 1) in the query (biounit: 1o44.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1O44 852 8.332e-18 1
2 1LKK ACE 6.285e-11 0.65366
3 1SKJ UR2 2.012e-11 0.60757
4 1LCK GLU 1.25e-08 0.54576
5 3TL0 LEU 1.872e-06 0.52653
6 1JYQ MAZ 0.0001502 0.4859
7 4P9Z NMI 2.515e-06 0.46275
8 1R1Q ACE 3.243e-07 0.46223
9 2I0D MUT 0.009838 0.43086
10 2RAB FAD 0.02584 0.4
11 1H9O PTR 7.321e-05 0.39296
12 1RSG FAD 0.02818 0.38543
13 1YY5 FAD 0.03472 0.38333
14 2IVF MGD 0.03596 0.37573
15 3ZW2 GLA 0.04443 0.37178
16 2F1K NAP 0.02337 0.37092
17 4KBA 1QM 0.003405 0.36761
18 3SXS PP2 0.01779 0.3565
19 2Q4H AMP 0.01757 0.3537
20 1LO0 BC1 0.01431 0.35145
21 3OJO NAD 0.04692 0.35126
22 1WDK NAD 0.03391 0.34783
23 1UYY BGC 0.04872 0.34679
24 4TU8 DU 0.01708 0.3459
25 1AV5 AP2 0.0163 0.34563
26 1S68 AMP 0.00588 0.34508
27 4INI AMP 0.008459 0.3448
28 4AZT LY2 0.003607 0.3437
29 3N1S 5GP 0.01824 0.3437
30 1ZVW PRP 0.04491 0.34169
31 2PZI AXX 0.003635 0.34027
32 3V8S 0HD 0.02254 0.33818
33 4BBF O19 0.02887 0.33814
34 4AZW ATP 0.04559 0.33746
35 4MTI 2DX 0.01464 0.33722
36 1JD5 ALA 0.04553 0.33656
37 4EOY ASN 0.01924 0.3364
38 2PUL ACP 0.02857 0.33555
39 1BC5 ACE 0.004003 0.33338
40 4AGQ P96 0.04565 0.33254
41 3CM2 X23 0.007691 0.33253
42 1M0W ANP 0.04017 0.33144
43 2GQS ADP 0.02642 0.33129
44 3ZHF ASN 0.01769 0.33051
45 3IVV ASP 0.04394 0.32764
46 3FDZ 3PG 0.03692 0.32744
47 2QK4 ATP 0.01399 0.32651
48 2XOC ADP 0.007016 0.3236
49 2VN9 GVD 0.01714 0.32183
50 4HCZ GLY 0.01383 0.32095
51 4RHS SIA 0.001467 0.3203
52 4HCZ SER 0.01422 0.32025
53 1Y0L HAN 0.04407 0.32015
54 2ZWI C5P 0.04053 0.31963
55 4KBC 1QJ 0.01264 0.31901
56 1LVM GLU 0.02 0.31852
57 2A19 ANP 0.04657 0.3184
58 3AGY GLY 0.01773 0.31796
59 2XOC ADE 0.01281 0.31777
60 2DS8 ALA 0.01613 0.31775
61 3UW4 MAA 0.0479 0.31761
62 1I31 PHE 0.007397 0.31742
63 2PEH ARG 0.04253 0.31646
64 4BBE 3O4 0.03161 0.3157
65 3AGY GLY 0.02714 0.31546
66 3D9T ALA 0.01728 0.31543
67 1JOC ITP 0.005484 0.31511
68 3D9T ALA 0.02722 0.3151
69 1I1E DM2 0.02602 0.31403
70 1CBK ROI 0.0361 0.31202
71 1UNQ 4IP 0.02815 0.31171
72 4BTV RB3 0.01612 0.31046
73 2QLU ADE 0.007604 0.31007
74 2V3S GLY 0.04132 0.30953
75 3QBC B55 0.01549 0.30948
76 1DL7 NCH 0.04121 0.30946
77 3MWE TLA 0.03465 0.30929
78 2P3I MNA 0.01961 0.30902
79 2XG5 EC5 0.04302 0.30879
80 3R7F CP 0.01951 0.30862
81 3C0G 3AM 0.04502 0.30841
82 1G51 AMP 0.036 0.30687
83 2JLD ALA 0.04736 0.30605
84 3CQL NAG 0.03736 0.30573
85 1WBP ADP 0.03913 0.30549
86 3AJ4 SEP 0.008918 0.3047
87 2WZ5 MET 0.002843 0.30453
88 4CQK PIO 0.03327 0.30358
89 2VJ0 PHE 0.03562 0.30356
90 2UYQ SAM 0.01275 0.30249
91 2G30 ALA 0.007394 0.30156
92 1JPA ANP 0.007646 0.3014
93 2Z9I GLY 0.03476 0.3013
94 2XG5 EC2 0.01243 0.30013
95 1OCU PIB 0.01609 0.30005
96 4IKN ASP 0.04341 0.29983
97 3WH2 FLC 0.03029 0.2972
98 1H6H PIB 0.008245 0.29661
99 4DS0 A2G 0.03339 0.2946
100 2BGC DTU 0.03345 0.2934
101 3P13 RIP 0.04615 0.29142
102 4OUJ LBT 0.03384 0.29117
103 4UXU MLK 0.01863 0.29002
104 4CS9 AMP 0.003125 0.28977
105 3KL3 BDP 0.01292 0.28783
106 4PTN PYR 0.01061 0.28594
107 4A3X LAT 0.03518 0.28413
108 3BFF FPM 0.0236 0.28154
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