Receptor
PDB id Resolution Class Description Source Keywords
5KK4 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE PLANT DEFENSIN NSD7 BOUND TO PHOSPH ACID NICOTIANA SUAVEOLENS X NICOTIANA TABACORGANISM_TAXID: 157071 DEFENSIN PHOSPHOLIPID OLIGOMER PHOSPHATIDIC ACID ANTIMICPROTEIN
Ref.: BINDING OF PHOSPHATIDIC ACID BY NSD7 MEDIATES THE F OF HELICAL DEFENSIN-LIPID OLIGOMERIC ASSEMBLIES AND PERMEABILIZATION. PROC.NATL.ACAD.SCI.USA V. 113 11202 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44E D:103;
D:102;
C:101;
F:101;
E:102;
F:102;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
368.36 C15 H29 O8 P CCCCC...
EDO F:104;
B:102;
F:106;
D:101;
C:106;
C:105;
F:103;
A:101;
D:104;
D:105;
D:107;
D:106;
B:103;
F:105;
E:101;
C:103;
A:102;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 C:102;
A:103;
E:103;
B:105;
B:101;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ACT C:104;
A:104;
B:104;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KK4 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE PLANT DEFENSIN NSD7 BOUND TO PHOSPH ACID NICOTIANA SUAVEOLENS X NICOTIANA TABACORGANISM_TAXID: 157071 DEFENSIN PHOSPHOLIPID OLIGOMER PHOSPHATIDIC ACID ANTIMICPROTEIN
Ref.: BINDING OF PHOSPHATIDIC ACID BY NSD7 MEDIATES THE F OF HELICAL DEFENSIN-LIPID OLIGOMERIC ASSEMBLIES AND PERMEABILIZATION. PROC.NATL.ACAD.SCI.USA V. 113 11202 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
3 6MRY - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
3 6MRY - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 44E; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 44E 1 1
2 PD7 0.88 1
3 3PH 0.846154 1
4 6PH 0.846154 1
5 F57 0.846154 1
6 7PH 0.846154 1
7 LPP 0.846154 1
8 7P9 0.830189 1
9 M7U 0.721311 1
10 D21 0.721311 0.976744
11 PA8 0.684211 0.930233
12 44G 0.683333 0.911111
13 PX8 0.672414 0.930233
14 PX2 0.672414 0.930233
15 HXG 0.66129 0.727273
16 PSF 0.66129 0.803922
17 CD4 0.609375 0.953488
18 TGL 0.603774 0.690476
19 PTY 0.6 0.788462
20 PEF 0.6 0.788462
21 PEH 0.6 0.788462
22 PEV 0.6 0.788462
23 8PE 0.6 0.788462
24 XP5 0.590909 0.727273
25 PEE 0.590909 0.773585
26 PGT 0.590909 0.911111
27 9PE 0.590909 0.788462
28 LHG 0.590909 0.911111
29 CDL 0.575758 0.863636
30 P5S 0.573529 0.803922
31 6PL 0.573529 0.727273
32 HGX 0.573529 0.727273
33 PLD 0.573529 0.727273
34 PC7 0.573529 0.727273
35 LIO 0.573529 0.727273
36 PX4 0.573529 0.727273
37 HGP 0.573529 0.727273
38 PIF 0.56338 0.857143
39 PII 0.557143 0.836735
40 CN3 0.541667 0.953488
41 IP9 0.540541 0.875
42 PIO 0.540541 0.857143
43 52N 0.540541 0.857143
44 3PE 0.536232 0.711538
45 PIZ 0.533333 0.875
46 AGA 0.528571 0.869565
47 6OU 0.527027 0.773585
48 LOP 0.527027 0.773585
49 L9Q 0.527027 0.773585
50 PC1 0.521127 0.685185
51 PCF 0.521127 0.685185
52 MC3 0.521127 0.685185
53 PGW 0.52 0.891304
54 D3D 0.52 0.891304
55 CN6 0.513889 0.953488
56 DR9 0.513158 0.891304
57 PGV 0.513158 0.891304
58 1EM 0.508475 0.697674
59 L2C 0.508475 0.697674
60 DDR 0.508475 0.697674
61 DGA 0.508475 0.697674
62 FAW 0.508475 0.697674
63 PCW 0.506494 0.714286
64 PGK 0.506494 0.854167
65 P6L 0.506494 0.891304
66 OZ2 0.5 0.891304
67 P50 0.5 0.803922
68 B7N 0.493671 0.82
69 PCK 0.493671 0.689655
70 ZPE 0.493506 0.773585
71 NKO 0.491803 0.953488
72 NKN 0.491803 0.953488
73 DGG 0.4875 0.854167
74 GP7 0.47561 0.773585
75 3PC 0.472222 0.666667
76 PEK 0.469136 0.773585
77 P3A 0.469136 0.851064
78 PIE 0.469136 0.764706
79 PSC 0.464286 0.714286
80 L9R 0.4625 0.672727
81 POV 0.4625 0.672727
82 PC5 0.457143 0.603448
83 LBR 0.454545 0.644444
84 T7X 0.436782 0.82
85 DB4 0.43662 0.795918
86 DLP 0.435294 0.672727
87 PBU 0.432432 0.795918
88 NKP 0.428571 0.931818
89 PDK 0.428571 0.683333
90 EPH 0.422222 0.773585
91 SQD 0.414634 0.609375
92 PIB 0.413333 0.795918
93 5P5 0.413333 0.795918
94 G2A 0.403509 0.659091
95 2JT 0.403509 0.659091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KK4; Ligand: 44E; 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: 5kk4.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KK4; Ligand: 44E; 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: 5kk4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KK4; Ligand: 44E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kk4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KK4; Ligand: 44E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5kk4.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5KK4; Ligand: 44E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5kk4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5KK4; Ligand: 44E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5kk4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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