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 (2D)
Ligand no: 1; Ligand: XP5; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 XP5 1 1
2 LIO 0.935484 1
3 6PL 0.935484 1
4 HGP 0.935484 1
5 PLD 0.935484 1
6 PX4 0.935484 1
7 PC7 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 PEV 0.746269 0.793103
14 PTY 0.746269 0.793103
15 PEF 0.746269 0.793103
16 8PE 0.746269 0.793103
17 3PE 0.746269 0.793103
18 PEH 0.746269 0.793103
19 PSC 0.74359 0.981481
20 PEE 0.710145 0.810345
21 CD4 0.681159 0.727273
22 MC3 0.680556 0.924528
23 PCF 0.680556 0.924528
24 PC1 0.680556 0.924528
25 PD7 0.671875 0.727273
26 PGT 0.661972 0.701754
27 LHG 0.661972 0.701754
28 L9Q 0.657895 0.779661
29 LOP 0.657895 0.779661
30 6OU 0.657895 0.779661
31 8SP 0.652778 0.745763
32 RXY 0.649351 0.779661
33 P5S 0.643836 0.745763
34 7P9 0.641791 0.727273
35 LP3 0.633803 0.963636
36 LAP 0.633803 0.963636
37 K6G 0.633803 0.963636
38 LPC 0.633803 0.963636
39 44G 0.628571 0.701754
40 F57 0.626866 0.727273
41 7PH 0.626866 0.727273
42 6PH 0.626866 0.727273
43 3PH 0.626866 0.727273
44 LPP 0.626866 0.727273
45 PA8 0.626866 0.773585
46 ZPE 0.620253 0.779661
47 PX2 0.617647 0.773585
48 PX8 0.617647 0.773585
49 43Y 0.61194 0.962264
50 PSF 0.611111 0.745763
51 CN3 0.61039 0.727273
52 L9R 0.604938 0.907407
53 LBN 0.604938 0.907407
54 POV 0.604938 0.907407
55 GP7 0.595238 0.779661
56 44E 0.590909 0.727273
57 PEK 0.590361 0.779661
58 PIF 0.589744 0.645161
59 D3D 0.5875 0.689655
60 PGW 0.5875 0.689655
61 PII 0.584416 0.655738
62 CN6 0.584416 0.727273
63 PGV 0.580247 0.689655
64 DR9 0.580247 0.689655
65 PC5 0.575342 0.824561
66 P6L 0.573171 0.689655
67 PGK 0.573171 0.666667
68 IP9 0.567901 0.655738
69 52N 0.567901 0.645161
70 PIO 0.567901 0.645161
71 OZ2 0.566265 0.689655
72 P50 0.566265 0.745763
73 42H 0.5625 0.946429
74 PIZ 0.560976 0.655738
75 CDL 0.56 0.722222
76 DGG 0.552941 0.666667
77 M7U 0.552632 0.727273
78 PG8 0.552632 0.701754
79 D21 0.552632 0.714286
80 DLP 0.551724 0.907407
81 3PC 0.545455 0.90566
82 B7N 0.523256 0.645161
83 PDK 0.521277 0.777778
84 AGA 0.518987 0.701754
85 EPH 0.516129 0.779661
86 8ND 0.513889 0.614035
87 LPX 0.486842 0.775862
88 PIE 0.483146 0.629032
89 T7X 0.468085 0.645161
90 P3A 0.466667 0.689655
91 PQJ 0.447761 0.886792
92 LPE 0.441558 0.909091
93 OPC 0.434783 0.963636
94 SPU 0.421687 0.803279
95 I35 0.419753 0.606557
96 OCB 0.410959 0.796296
97 CN5 0.409639 0.745455
98 NKO 0.405405 0.696429
99 NKN 0.405405 0.696429
100 3XU 0.404255 0.809524
101 CH5 0.402985 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: XP5; Similar ligands found: 0
No: Ligand Similarity coefficient
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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