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: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 XP5 1 1
2 LIO 0.935484 1
3 PLD 0.935484 1
4 PX4 0.935484 1
5 HGP 0.935484 1
6 PC7 0.935484 1
7 6PL 0.935484 1
8 HGX 0.935484 1
9 HXG 0.901639 1
10 PCW 0.816901 0.981481
11 PCK 0.794521 0.946429
12 9PE 0.761194 0.793103
13 PTY 0.746269 0.793103
14 8PE 0.746269 0.793103
15 PEV 0.746269 0.793103
16 PEH 0.746269 0.793103
17 PEF 0.746269 0.793103
18 PSC 0.74359 0.981481
19 PEE 0.710145 0.810345
20 CD4 0.681159 0.727273
21 MC3 0.680556 0.924528
22 PCF 0.680556 0.924528
23 PC1 0.680556 0.924528
24 PD7 0.671875 0.727273
25 PGT 0.661972 0.701754
26 LHG 0.661972 0.701754
27 6OU 0.657895 0.779661
28 L9Q 0.657895 0.779661
29 LOP 0.657895 0.779661
30 P5S 0.643836 0.745763
31 7P9 0.641791 0.727273
32 LPC 0.633803 0.963636
33 LAP 0.633803 0.963636
34 LP3 0.633803 0.963636
35 44G 0.628571 0.701754
36 3PH 0.626866 0.727273
37 F57 0.626866 0.727273
38 6PH 0.626866 0.727273
39 PA8 0.626866 0.773585
40 LPP 0.626866 0.727273
41 7PH 0.626866 0.727273
42 ZPE 0.620253 0.779661
43 PX8 0.617647 0.773585
44 PX2 0.617647 0.773585
45 43Y 0.61194 0.962264
46 PSF 0.611111 0.745763
47 CN3 0.61039 0.727273
48 L9R 0.604938 0.907407
49 POV 0.604938 0.907407
50 GP7 0.595238 0.779661
51 44E 0.590909 0.727273
52 PEK 0.590361 0.779661
53 PIF 0.589744 0.645161
54 D3D 0.5875 0.689655
55 PGW 0.5875 0.689655
56 CN6 0.584416 0.727273
57 PII 0.584416 0.655738
58 PGV 0.580247 0.689655
59 DR9 0.580247 0.689655
60 PC5 0.575342 0.824561
61 P6L 0.573171 0.689655
62 PGK 0.573171 0.666667
63 PIO 0.567901 0.645161
64 IP9 0.567901 0.655738
65 52N 0.567901 0.645161
66 OZ2 0.566265 0.689655
67 P50 0.566265 0.745763
68 42H 0.5625 0.946429
69 PIZ 0.560976 0.655738
70 CDL 0.56 0.722222
71 DGG 0.552941 0.666667
72 D21 0.552632 0.714286
73 M7U 0.552632 0.727273
74 DLP 0.551724 0.907407
75 3PC 0.545455 0.90566
76 3PE 0.545455 0.754386
77 B7N 0.523256 0.645161
78 PDK 0.521277 0.777778
79 AGA 0.518987 0.701754
80 EPH 0.516129 0.779661
81 8ND 0.513889 0.614035
82 PIE 0.483146 0.629032
83 T7X 0.468085 0.645161
84 P3A 0.466667 0.689655
85 LPE 0.441558 0.909091
86 OPC 0.434783 0.963636
87 SPU 0.421687 0.803279
88 OCB 0.410959 0.796296
89 CN5 0.409639 0.745455
90 NKN 0.405405 0.696429
91 NKO 0.405405 0.696429
92 3XU 0.404255 0.809524
93 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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