Receptor
PDB id Resolution Class Description Source Keywords
5XJ8 2.41 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF PLSY (YGIH), AN INTEGRAL MEMBRANE GLYCE PHOSPHATE ACYLTRANSFERASE - THE LYSPHOSPHATIDIC ACID FORM AQUIFEX AEOLICUS 1-HEXADECANOYL-SN-GLYCERO-3-PHOSPHATE 1-PALMITOYL-2-HYDROXYGLYCERO-3-PHOSPHATE GLYCERYLPHOSPHATE ACYLTRANSFERASE GPAMESO LIPID CUBIC PHASE LIPIDIC CUBIC PHASE LIPID METABOLLYSOPHOPHATIDIC ACID LYSO PA LYSOPA 16:0 LYSO PA MONOACYLGLYCEROL PALMITOYL LYSOPHOSPHATIDIC ACID PA(16:0/PHOSPHOLIPID BIOSYNTHESIS PLSY YGIH TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE COMMITTED STEP OF BACT PHOSPHOLIPID BIOSYNTHESIS. NAT COMMUN V. 8 1691 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NKO B:302;
Valid;
none;
submit data
410.483 C19 H39 O7 P CCCCC...
PO4 B:301;
A:301;
A:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XJ8 2.41 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF PLSY (YGIH), AN INTEGRAL MEMBRANE GLYCE PHOSPHATE ACYLTRANSFERASE - THE LYSPHOSPHATIDIC ACID FORM AQUIFEX AEOLICUS 1-HEXADECANOYL-SN-GLYCERO-3-PHOSPHATE 1-PALMITOYL-2-HYDROXYGLYCERO-3-PHOSPHATE GLYCERYLPHOSPHATE ACYLTRANSFERASE GPAMESO LIPID CUBIC PHASE LIPIDIC CUBIC PHASE LIPID METABOLLYSOPHOPHATIDIC ACID LYSO PA LYSOPA 16:0 LYSO PA MONOACYLGLYCEROL PALMITOYL LYSOPHOSPHATIDIC ACID PA(16:0/PHOSPHOLIPID BIOSYNTHESIS PLSY YGIH TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE COMMITTED STEP OF BACT PHOSPHOLIPID BIOSYNTHESIS. NAT COMMUN V. 8 1691 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5XJ8 - NKO C19 H39 O7 P CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5XJ8 - NKO C19 H39 O7 P CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5XJ8 - NKO C19 H39 O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NKO; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 NKN 1 1
2 NKO 1 1
3 NKP 0.833333 0.976744
4 LPX 0.706897 0.803922
5 PGM 0.672414 0.888889
6 LAP 0.645161 0.732143
7 LP3 0.645161 0.732143
8 LPC 0.645161 0.732143
9 K6G 0.645161 0.732143
10 EKG 0.627451 0.681818
11 1QW 0.627451 0.681818
12 GYM 0.627451 0.681818
13 LPP 0.610169 0.953488
14 3PH 0.610169 0.953488
15 F57 0.610169 0.953488
16 6PH 0.610169 0.953488
17 7PH 0.610169 0.953488
18 7P9 0.6 0.953488
19 S12 0.571429 0.803922
20 42H 0.56338 0.719298
21 PD7 0.55 0.953488
22 CD4 0.545455 0.953488
23 OLC 0.533333 0.666667
24 OLB 0.533333 0.666667
25 M7U 0.529412 0.953488
26 D21 0.529412 0.931818
27 PX2 0.52381 0.886364
28 PX8 0.52381 0.886364
29 CDL 0.514706 0.863636
30 MVC 0.508197 0.666667
31 PA8 0.507937 0.886364
32 LHG 0.507246 0.911111
33 PGT 0.507246 0.911111
34 TGL 0.5 0.651163
35 87O 0.5 0.813953
36 CN6 0.5 0.953488
37 8PE 0.492754 0.788462
38 PEH 0.492754 0.788462
39 PEF 0.492754 0.788462
40 PEV 0.492754 0.788462
41 3PE 0.492754 0.788462
42 PTY 0.492754 0.788462
43 CN5 0.492754 0.931818
44 44E 0.491803 0.953488
45 78M 0.491803 0.666667
46 78N 0.491803 0.666667
47 DGA 0.491525 0.659091
48 L2C 0.491525 0.659091
49 FAW 0.491525 0.659091
50 1EM 0.491525 0.659091
51 DDR 0.491525 0.659091
52 CN3 0.486486 0.953488
53 9PE 0.485714 0.788462
54 PVC 0.483871 0.659574
55 1WV 0.47541 0.666667
56 P5S 0.472222 0.803922
57 PEE 0.464789 0.773585
58 PG8 0.464789 0.869565
59 8SP 0.458333 0.803922
60 PX4 0.452055 0.696429
61 PC7 0.452055 0.696429
62 HGP 0.452055 0.696429
63 6PL 0.452055 0.696429
64 LIO 0.452055 0.696429
65 HGX 0.452055 0.696429
66 PLD 0.452055 0.696429
67 D3D 0.448718 0.891304
68 PGW 0.448718 0.891304
69 DR9 0.443038 0.891304
70 PGV 0.443038 0.891304
71 PII 0.44 0.8
72 LBR 0.439394 0.644444
73 PGK 0.4375 0.854167
74 P6L 0.4375 0.891304
75 L9Q 0.435897 0.773585
76 LOP 0.435897 0.773585
77 6OU 0.435897 0.773585
78 AGA 0.432432 0.869565
79 OZ2 0.432099 0.891304
80 RXY 0.43038 0.773585
81 PIF 0.428571 0.82
82 PIZ 0.425 0.836735
83 ZPE 0.425 0.773585
84 P3A 0.421687 0.851064
85 DGG 0.421687 0.854167
86 52N 0.4125 0.82
87 PIO 0.4125 0.82
88 IP9 0.4125 0.836735
89 G2A 0.410714 0.659091
90 2JT 0.410714 0.659091
91 44G 0.408451 0.911111
92 MC3 0.407895 0.654545
93 PCF 0.407895 0.654545
94 PC1 0.407895 0.654545
95 XP5 0.405405 0.696429
96 PEK 0.404762 0.773585
97 PCW 0.402439 0.684211
98 BQ9 0.4 0.644444
Similar Ligands (3D)
Ligand no: 1; Ligand: NKO; 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 : 5XJ8; Ligand: NKO; 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: 5xj8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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