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Receptor
PDB id Resolution Class Description Source Keywords
1H0A 1.7 Å NON-ENZYME: OTHER EPSIN ENTH BOUND TO INS(1,4,5)P3 RATTUS NORVEGICUS ENDOCYTOSIS EPSIN ENTH CLATHRIN TRISKELION COATED VESICLES ALPHA-ALPHA SUPERHELIX INS(1 4 5)P3
Ref.: CURVATURE OF CLATHRIN-COATED PITS DRIVEN BY EPSIN NATURE V. 419 361 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIO A:1159;
A:1160;
A:1161;
A:1162;
A:1163;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
I3P A:1164;
Valid;
none;
Kd = 3.6 uM
420.096 C6 H15 O15 P3 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H0A 1.7 Å NON-ENZYME: OTHER EPSIN ENTH BOUND TO INS(1,4,5)P3 RATTUS NORVEGICUS ENDOCYTOSIS EPSIN ENTH CLATHRIN TRISKELION COATED VESICLES ALPHA-ALPHA SUPERHELIX INS(1 4 5)P3
Ref.: CURVATURE OF CLATHRIN-COATED PITS DRIVEN BY EPSIN NATURE V. 419 361 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1H0A Kd = 3.6 uM I3P C6 H15 O15 P3 [C@H]1([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1H0A Kd = 3.6 uM I3P C6 H15 O15 P3 [C@H]1([C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1H0A Kd = 3.6 uM I3P C6 H15 O15 P3 [C@H]1([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I3P; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 I3P 1 1
2 I3S 1 1
3 4IP 0.724138 0.966667
4 2IP 0.692308 1
5 I0P 0.678571 0.966667
6 ITP 0.655172 1
7 I4P 0.653846 0.933333
8 IP2 0.642857 1
9 5IP 0.6 0.933333
10 IP5 0.6 0.933333
11 I5P 0.6 0.933333
12 5MY 0.6 0.933333
13 I4D 0.566667 0.966667
14 IBS 0.511111 0.789474
15 IHP 0.481481 0.933333
16 I6P 0.481481 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H0A; Ligand: I3P; Similar sites found with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 1h0a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4B5P ACO None
2 5D9J 0N8 None
3 4OAR 2S0 None
4 2FTB OLA None
5 1SR7 MOF None
6 4URN NOV None
7 1ZDT PEF None
8 2ZFU SAH None
9 4H6U ACO None
10 1ESM COA None
11 1NU4 MLA None
12 1UO5 PIH None
13 2QM9 TDZ None
14 2OHV NHL None
15 4Q9M FPP 1.26582
16 2PX6 DH9 1.26582
17 3ETG GTP 1.89873
18 2LBD REA 1.89873
19 1FCZ 156 1.89873
20 1VQ2 DDN 1.89873
21 3KMR EQN 1.89873
22 1KEV NDP 1.89873
23 2E9L PLM 2.53165
24 5OCA 9QZ 2.53165
25 2W14 WR2 2.53165
26 5T67 JHZ 2.53165
27 4EDF UPG 2.53165
28 5B4B LP5 2.53165
29 5U97 PIT 2.53165
30 5HZ9 5M8 2.96296
31 5L13 6ZE 3.16456
32 5SWB NAG BMA MAN MAN MAN MAN 3.16456
33 4X7Y SAH 3.16456
34 1LN1 DLP 3.16456
35 4ZAC 4LU 3.16456
36 3LDQ 3P1 3.16456
37 4AZP A9M 3.62319
38 4RW3 PLM 3.79747
39 4RW3 TDA 3.79747
40 5NM7 GLY 3.79747
41 5ZM0 FAD 3.79747
42 1LEK GLU GLN TYR LYS PHE TYR SER VAL 3.79747
43 5LGA 6VH 3.79747
44 3KRQ 3TR 3.79747
45 2GWH PCI 4.43038
46 4DE2 DN3 4.43038
47 4DE3 DN8 4.43038
48 4I71 AGV 4.43038
49 4URL XAM 5.06329
50 3JRX S1A 5.06329
51 4EI7 GDP 5.06329
52 4OIV XX9 5.06329
53 2GFD RDA 5.06329
54 5GUD NDP 5.06329
55 5GUD 2IT 5.06329
56 5K7H IVC 5.06329
57 4DXJ 0M9 5.06329
58 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 5.06329
59 3W54 RNB 5.06329
60 6D28 NEC 5.06329
61 5HZ5 65X 5.22388
62 1W96 S1A 5.6962
63 6B5G CQY 5.6962
64 6B5G NAD 5.6962
65 3TGE TGE 5.6962
66 3HBV ALA LYS ALA SER GLN ALA ALA 5.6962
67 4M73 M72 5.6962
68 1JGS SAL 5.7971
69 5FM0 WAQ 6.32911
70 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 6.32911
71 5CJH 522 6.32911
72 4E90 7RG 6.32911
73 1U3D FAD 6.32911
74 3KB9 BTM 6.5445
75 2V1O COA 6.62252
76 3W5N RAM 6.96203
77 4PLT OXM 6.96203
78 4PLT NAI 6.96203
79 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.14286
80 4O4Z N2O 7.14286
81 6BA2 7KM 7.59494
82 1VR0 3SL 7.59494
83 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 7.59494
84 3F3E LEU 7.59494
85 3HLX PQQ 7.59494
86 6C1R EFD 7.59494
87 2AX9 BHM 7.59494
88 4ONA UW1 7.59494
89 5HCN DAO 7.59494
90 3G08 FEE 8.22785
91 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 8.22785
92 1TIW FAD 8.22785
93 1TIW TFB 8.22785
94 5AZC PGT 8.22785
95 1A05 IPM 8.22785
96 4WGF HX2 8.22785
97 3KP6 SAL 8.60927
98 4I4B NAD 8.86076
99 3AI3 SOE 8.86076
100 2HHJ 3PG 9.49367
101 1BGQ RDC 9.49367
102 4NMC 2OP 9.49367
103 6C02 APC 9.49367
104 5LOF 70R 9.49367
105 2CJF RP4 10.1911
106 4YWV SSN 10.7595
107 4G6I RS3 10.7595
108 4BFW ZVW 10.7595
109 6F30 UD1 10.7595
110 1J78 VDY 13.2911
111 4P6X HCY 13.2911
112 4INW 1EY 15
113 6DIO NAD 15.8228
114 4G4S LDZ 17.7215
115 5IUW IAC 17.7215
116 1YOK P6L 18.9873
117 1YUC EPH 18.9873
118 1O98 2PG 20.2532
119 1DB1 VDX 23.4177
120 2GTE VA 29.8387
121 5VZ0 2BA 43.038
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