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Receptor
PDB id Resolution Class Description Source Keywords
4A9C 2.1 Å EC: 3.1.3.86 CRYSTAL STRUCTURE OF HUMAN SHIP2 IN COMPLEX WITH BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE HOMO SAPIENS SGC PHOSPHATIDYLINOSITOL SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING HYDROLASE INHIBIT
Ref.: A SYNTHETIC POLYPHOSPHOINOSITIDE HEADGROUP SURROGAT COMPLEX WITH SHIP2 PROVIDES A RATIONALE FOR DRUG DI ACS CHEM.BIOL. V. 7 822 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B5F B:1732;
Valid;
none;
ic50 = 24.8 uM
634.104 C12 H15 O20 P5 c1c(c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A9C 2.1 Å EC: 3.1.3.86 CRYSTAL STRUCTURE OF HUMAN SHIP2 IN COMPLEX WITH BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE HOMO SAPIENS SGC PHOSPHATIDYLINOSITOL SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING HYDROLASE INHIBIT
Ref.: A SYNTHETIC POLYPHOSPHOINOSITIDE HEADGROUP SURROGAT COMPLEX WITH SHIP2 PROVIDES A RATIONALE FOR DRUG DI ACS CHEM.BIOL. V. 7 822 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B5F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B5F 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A9C; Ligand: B5F; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 4a9c.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4PZ2 NAD 2.21519
2 3AKK ADP 2.53165
3 1O9J NAD 2.53165
4 2Y5D NAP 2.8481
5 4RF2 NAP 2.94118
6 2P3C 3TL 3.0303
7 4PU5 ANP 3.16456
8 3Q9T FAY 3.16456
9 2Q2Y MKR 3.16456
10 3DNT ATP 3.48101
11 2Q89 6CS 3.50195
12 3L2B B4P 3.67347
13 5L13 6ZE 3.79747
14 2B8W ALF 5GP 3.79747
15 6GEH FAD 3.90625
16 5W8X UDP 4.11392
17 1Z82 NDP 4.47761
18 2Z23 LYS LYS LYS 4.74684
19 3RHJ NAP 5.06329
20 1DAR GDP 5.06329
21 3OFK SAH 5.09259
22 5IUW IAC 5.6962
23 5IUW NAD 5.6962
24 3HBF MYC 5.6962
25 1YZQ GNP 5.88235
26 5ERR ADP 6.01266
27 1TQ4 GDP 6.01266
28 4HA9 NDP 6.4257
29 2FFQ GSP 6.96203
30 5NNA BZM 7.19697
31 1B7H LYS NLE LYS 8.5443
32 1I7A FLC 9.00901
33 3TCG LYS GLY GLU 9.49367
34 5LEF GTP 15.1515
35 5D6J ATP 29.7297
36 1I9Z 2IP 44.9367
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