Receptor
PDB id Resolution Class Description Source Keywords
1n4k 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE INOSITOL 1,4,5-TRISPHOSPHATE RECEPTOR BINDING CORE IN COMPLEX WITH IP3 MUS MUSCULUS IP3 RECEPTOR IP3-BINDING CORE CALCIUM CHANNELPROTEIN- LIGAND COMPLEX B-TREFOIL FOLD ARMADILLO-LIKE FOLD MEMBRANE PROTEIN
Ref.: STRUCTURE OF THE INOSITOL 1,4,5-TRISPHOSPHATE RECEPTOR BINDING CORE IN COMPLEX WITH ITS LIGAND. NATURE V. 420 696 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I3P A:1000;
Valid;
none;
Kd = 0.09 nM
420.096 C6 H15 O15 P3 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N4K 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE INOSITOL 1,4,5-TRISPHOSPHATE RECEPTOR BINDING CORE IN COMPLEX WITH IP3 MUS MUSCULUS IP3 RECEPTOR IP3-BINDING CORE CALCIUM CHANNELPROTEIN- LIGAND COMPLEX B-TREFOIL FOLD ARMADILLO-LIKE FOLD MEMBRANE PROTEIN
Ref.: STRUCTURE OF THE INOSITOL 1,4,5-TRISPHOSPHATE RECEPTOR BINDING CORE IN COMPLEX WITH ITS LIGAND. NATURE V. 420 696 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1N4K Kd = 0.09 nM 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 196 families.
1 1N4K Kd = 0.09 nM 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 171 families.
1 1N4K Kd = 0.09 nM 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 5MY 0.6 0.933333
10 IP5 0.6 0.933333
11 5IP 0.6 0.933333
12 I5P 0.6 0.933333
13 I4D 0.566667 0.966667
14 IBS 0.511111 0.789474
15 I6P 0.481481 0.933333
16 IHP 0.481481 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N4K; Ligand: I3P; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 1n4k.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RIY NAD 0.02732 0.41152 1.8315
2 2YNE YNE 0.01016 0.4727 1.83727
3 2YNE NHW 0.01016 0.4727 1.83727
4 2BIF SIN 0.03671 0.41582 1.83727
5 3SSO SAH 0.03963 0.41562 2.09974
6 3SWG EPZ 0.01114 0.42788 2.35294
7 3NYC FAD 0.03415 0.42866 2.3622
8 3NYC IAR 0.03415 0.42866 2.3622
9 2VVM FAD 0.02405 0.43133 2.62467
10 3WCA FPS 0.03497 0.40054 2.73973
11 2CXS F6P 0.0334 0.40109 3.14961
12 1KUV CA5 0.01471 0.43039 3.38164
13 4LTN NAI 0.03006 0.40597 3.5533
14 4LTN FMN 0.02724 0.40529 3.5533
15 5H56 TYD 0.04059 0.40366 3.58974
16 5H56 ADP 0.04059 0.40366 3.58974
17 2Z3Y F2N 0.04036 0.42062 3.67454
18 4IEN GDP 0.01812 0.40598 3.68098
19 3ZJ0 ACO 0.0175 0.41959 3.8835
20 1QHO ABD 0.03933 0.40483 3.93701
21 1GHE ACO 0.02513 0.40823 3.9548
22 2PS1 PRP 0.02773 0.40221 3.9823
23 3B00 16A 0.01585 0.40588 4.04412
24 1QF9 ALF 0.02542 0.42132 4.12371
25 1QF9 C5P 0.02542 0.42132 4.12371
26 1QF9 ADP 0.02542 0.42132 4.12371
27 4REP FAD 0.03085 0.42388 4.19948
28 5IH9 6BF 0.03929 0.41123 4.47761
29 2DUA OXL 0.001617 0.42999 4.82759
30 5CFT 51G 0.01692 0.41739 5.40541
31 5CFT APC 0.01472 0.41739 5.40541
32 1YY5 FAD 0.04016 0.4214 5.77428
33 1RSG FAD 0.04858 0.41522 5.77428
34 3G6K FAD 0.04365 0.40927 6.16883
35 3G6K POP 0.03992 0.40927 6.16883
36 4QRH 0O2 0.02643 0.40267 6.66667
37 1FDQ HXA 0.01219 0.43317 6.87023
38 2VVL FAD 0.04116 0.41655 7.61155
39 2E56 MYR 0.03506 0.40539 7.63889
40 3JYN NDP 0.04876 0.4052 7.69231
41 3GXW SIN 0.001715 0.47376 7.76699
42 5ECP ATP 0.0358 0.41593 8.52018
43 5ECP MET 0.03347 0.41593 8.52018
44 5ECP JAA 0.03347 0.41593 8.52018
45 1DQX BMP 0.02837 0.40179 8.61423
46 5IXJ THR 0.04601 0.40662 11.0236
47 2Y8L AMP 0.04652 0.41476 11.4943
48 4BUZ OCZ 0.03971 0.40544 13.4146
49 5F1R 42O 0.02799 0.40573 13.5021
50 3QF7 ANP 0.04181 0.40347 26
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