Receptor
PDB id Resolution Class Description Source Keywords
4F5B 1.57 Å EC: 2.7.1.112 TRIPLE MUTANT SRC SH2 DOMAIN BOUND TO PHOSPHOTYROSINE HOMO SAPIENS SH2 DOMAIN CELL SIGNALLING PHOSPHOTYROSINE PROTEIN BINDIN
Ref.: SUPERBINDER SH2 DOMAINS ACT AS ANTAGONISTS OF CELL SIGNALING. SCI.SIGNAL. V. 5 RA68 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PTR A:301;
Valid;
none;
submit data
261.168 C9 H12 N O6 P c1cc(...
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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; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PTR 1 1
2 0A1 0.659091 0.666667
3 TYS 0.571429 0.77551
4 DTY 0.521739 0.675
5 TYR 0.521739 0.675
6 4AF 0.520833 0.609756
7 7N8 0.489796 0.738095
8 BPM 0.488889 0.666667
9 88L 0.478261 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: PTR; Similar ligands found: 157
No: Ligand Similarity coefficient
1 TFQ 0.9680
2 SYD 0.9301
3 TEF 0.9248
4 C5F 0.9239
5 6DH 0.9221
6 SQG 0.9135
7 BP5 0.9118
8 20N 0.9113
9 M28 0.9057
10 T11 0.9052
11 M6R 0.9025
12 B15 0.9023
13 HGK 0.9021
14 0F3 0.9017
15 8V8 0.9010
16 W1G 0.9010
17 BFL 0.9007
18 3VR 0.9005
19 9JH 0.8967
20 1OU 0.8956
21 72D 0.8955
22 90M 0.8947
23 6PG 0.8943
24 IBP 0.8936
25 2OX 0.8918
26 EPE 0.8916
27 PV4 0.8912
28 HDI 0.8908
29 FLP 0.8889
30 YI6 0.8885
31 G6Q 0.8882
32 G1L 0.8881
33 NPX 0.8875
34 AJ1 0.8875
35 S6P 0.8874
36 D25 0.8872
37 JVD 0.8870
38 S62 0.8867
39 14N 0.8862
40 2L7 0.8862
41 TFM 0.8857
42 MKN 0.8856
43 LC1 0.8856
44 4CF 0.8853
45 M25 0.8851
46 RYJ 0.8845
47 UN3 0.8835
48 QTD 0.8833
49 DVK 0.8832
50 PPN 0.8829
51 F6R 0.8825
52 VFJ 0.8823
53 RYY 0.8823
54 EZL 0.8822
55 BX4 0.8819
56 EUH 0.8817
57 1OT 0.8817
58 EFR 0.8815
59 3W3 0.8814
60 3W6 0.8814
61 S45 0.8809
62 QTK 0.8807
63 AJG 0.8803
64 J1K 0.8802
65 FCW 0.8801
66 BC5 0.8800
67 109 0.8795
68 UA5 0.8787
69 AZY 0.8785
70 G8V 0.8783
71 1CE 0.8780
72 N4E 0.8777
73 PTB 0.8772
74 NK5 0.8768
75 E9P 0.8767
76 250 0.8766
77 FQY 0.8765
78 9F5 0.8763
79 613 0.8759
80 PQM 0.8757
81 S8G 0.8753
82 1Q1 0.8752
83 GJG 0.8751
84 D1G 0.8750
85 L4K 0.8738
86 CT0 0.8733
87 NPS 0.8732
88 A5K 0.8730
89 EYY 0.8723
90 A7Q 0.8722
91 F02 0.8720
92 5TT 0.8716
93 9VQ 0.8714
94 7KE 0.8712
95 AZM 0.8710
96 657 0.8703
97 35K 0.8698
98 QTJ 0.8697
99 REG 0.8697
100 R10 0.8696
101 BSV 0.8693
102 LG6 0.8687
103 L02 0.8687
104 AGP 0.8677
105 HHB 0.8674
106 SNV 0.8670
107 7ZO 0.8670
108 FZ6 0.8670
109 52F 0.8670
110 A6Z 0.8669
111 9X3 0.8668
112 S8P 0.8665
113 OLU 0.8655
114 0MB 0.8655
115 16G 0.8649
116 NNG 0.8646
117 K97 0.8646
118 L15 0.8645
119 4JE 0.8644
120 JL7 0.8639
121 SGN 0.8636
122 QBP 0.8636
123 EZ1 0.8627
124 OSP 0.8624
125 2O8 0.8621
126 8EU 0.8620
127 1FE 0.8619
128 3EB 0.8618
129 4NP 0.8618
130 RYV 0.8616
131 NFZ 0.8615
132 Q8G 0.8609
133 651 0.8608
134 Q8D 0.8608
135 TBJ 0.8608
136 49P 0.8607
137 RCV 0.8606
138 T1N 0.8601
139 YZ9 0.8600
140 2P3 0.8596
141 YE6 0.8587
142 4NS 0.8580
143 6C5 0.8579
144 S0J 0.8578
145 6FG 0.8576
146 VD9 0.8573
147 4UM 0.8557
148 NG6 0.8553
149 K4V 0.8553
150 0QA 0.8545
151 5NR 0.8542
152 AM4 0.8540
153 BZM 0.8540
154 RPI 0.8533
155 RZ0 0.8530
156 27K 0.8521
157 IS2 0.8508
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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