Receptor
PDB id Resolution Class Description Source Keywords
4I9J 1.85 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO DIC4PC STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE DIC4PC BINDING LYASE HYDROLASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
XP5 A:502;
A:503;
A:504;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
482.568 C22 H45 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
9 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
10 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XP5; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 XP5 1 1
2 PLD 0.935484 1
3 LIO 0.935484 1
4 HGX 0.935484 1
5 HGP 0.935484 1
6 PC7 0.935484 1
7 6PL 0.935484 1
8 PCW 0.816901 0.981481
9 PCK 0.794521 0.946429
10 9PE 0.761194 0.793103
11 PEV 0.746269 0.793103
12 PTY 0.746269 0.793103
13 8PE 0.746269 0.793103
14 PEF 0.746269 0.793103
15 PEH 0.746269 0.793103
16 PSC 0.74359 0.981481
17 PEE 0.710145 0.810345
18 CD4 0.681159 0.727273
19 PCF 0.680556 0.924528
20 PC1 0.680556 0.924528
21 MC3 0.680556 0.924528
22 PD7 0.671875 0.727273
23 LHG 0.661972 0.701754
24 PGT 0.661972 0.701754
25 LOP 0.657895 0.779661
26 L9Q 0.657895 0.779661
27 6OU 0.657895 0.779661
28 P5S 0.643836 0.745763
29 7P9 0.641791 0.727273
30 LP3 0.633803 0.963636
31 LAP 0.633803 0.963636
32 LPC 0.633803 0.963636
33 44G 0.628571 0.701754
34 6PH 0.626866 0.727273
35 F57 0.626866 0.727273
36 7PH 0.626866 0.727273
37 LPP 0.626866 0.727273
38 3PH 0.626866 0.727273
39 ZPE 0.620253 0.779661
40 PX2 0.617647 0.773585
41 PX8 0.617647 0.773585
42 43Y 0.61194 0.962264
43 PSF 0.611111 0.745763
44 CN3 0.61039 0.727273
45 L9R 0.604938 0.907407
46 POV 0.604938 0.907407
47 GP7 0.595238 0.779661
48 44E 0.590909 0.727273
49 PEK 0.590361 0.779661
50 PIF 0.589744 0.645161
51 D3D 0.5875 0.689655
52 PGW 0.5875 0.689655
53 CN6 0.584416 0.727273
54 PII 0.584416 0.655738
55 DR9 0.580247 0.689655
56 PGV 0.580247 0.689655
57 PC5 0.575342 0.824561
58 PGK 0.573171 0.666667
59 P6L 0.573171 0.689655
60 IP9 0.567901 0.655738
61 52N 0.567901 0.645161
62 PIO 0.567901 0.645161
63 P50 0.566265 0.745763
64 OZ2 0.566265 0.689655
65 42H 0.5625 0.946429
66 PIZ 0.560976 0.655738
67 CDL 0.56 0.722222
68 DGG 0.552941 0.666667
69 M7U 0.552632 0.727273
70 D21 0.552632 0.714286
71 DLP 0.551724 0.907407
72 3PE 0.545455 0.754386
73 3PC 0.545455 0.90566
74 B7N 0.523256 0.645161
75 PDK 0.521277 0.777778
76 AGA 0.518987 0.701754
77 EPH 0.516129 0.779661
78 8ND 0.513889 0.614035
79 PIE 0.483146 0.629032
80 T7X 0.468085 0.645161
81 P3A 0.466667 0.689655
82 LPE 0.441558 0.909091
83 OPC 0.434783 0.963636
84 SPU 0.421687 0.803279
85 OCB 0.410959 0.796296
86 CN5 0.409639 0.745455
87 NKN 0.405405 0.696429
88 NKO 0.405405 0.696429
89 3XU 0.404255 0.809524
90 CH5 0.402985 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I90; Ligand: CHT; 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: 4i90.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I90; Ligand: CHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4i90.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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