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 1443 families.
1 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4CQK - PIO C25 H49 O19 P3 CCCCCCCC(=....
2 5KK4 - 44E C15 H29 O8 P CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 44E; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 44E 1 1
2 PD7 0.88 1
3 LPP 0.846154 1
4 6PH 0.846154 1
5 7PH 0.846154 1
6 3PH 0.846154 1
7 F57 0.846154 1
8 7P9 0.830189 1
9 M7U 0.721311 1
10 D21 0.721311 0.976744
11 44G 0.683333 0.911111
12 PX8 0.672414 0.930233
13 PX2 0.672414 0.930233
14 PSF 0.66129 0.803922
15 CD4 0.609375 0.953488
16 TGL 0.603774 0.690476
17 PEF 0.6 0.788462
18 PTY 0.6 0.788462
19 8PE 0.6 0.788462
20 PEV 0.6 0.788462
21 PEH 0.6 0.788462
22 PGT 0.590909 0.911111
23 XP5 0.590909 0.727273
24 PEE 0.590909 0.773585
25 9PE 0.590909 0.788462
26 LHG 0.590909 0.911111
27 CDL 0.575758 0.863636
28 HGP 0.573529 0.727273
29 P5S 0.573529 0.803922
30 PLD 0.573529 0.727273
31 PC7 0.573529 0.727273
32 HGX 0.573529 0.727273
33 6PL 0.573529 0.727273
34 LIO 0.573529 0.727273
35 PIF 0.56338 0.857143
36 PII 0.557143 0.836735
37 CN3 0.541667 0.953488
38 PIO 0.540541 0.857143
39 IP9 0.540541 0.875
40 52N 0.540541 0.857143
41 3PE 0.536232 0.711538
42 PIZ 0.533333 0.875
43 AGA 0.528571 0.869565
44 6OU 0.527027 0.773585
45 L9Q 0.527027 0.773585
46 LOP 0.527027 0.773585
47 PCF 0.521127 0.685185
48 PC1 0.521127 0.685185
49 MC3 0.521127 0.685185
50 PGW 0.52 0.891304
51 D3D 0.52 0.891304
52 CN6 0.513889 0.953488
53 DR9 0.513158 0.891304
54 PGV 0.513158 0.891304
55 DDR 0.508475 0.697674
56 L2C 0.508475 0.697674
57 FAW 0.508475 0.697674
58 DGA 0.508475 0.697674
59 PGK 0.506494 0.854167
60 P6L 0.506494 0.891304
61 PCW 0.506494 0.714286
62 OZ2 0.5 0.891304
63 P50 0.5 0.803922
64 B7N 0.493671 0.82
65 PCK 0.493671 0.689655
66 ZPE 0.493506 0.773585
67 NKO 0.491803 0.953488
68 NKN 0.491803 0.953488
69 DGG 0.4875 0.854167
70 GP7 0.47561 0.773585
71 3PC 0.472222 0.666667
72 P3A 0.469136 0.851064
73 PEK 0.469136 0.773585
74 PIE 0.469136 0.764706
75 PSC 0.464286 0.714286
76 POV 0.4625 0.672727
77 L9R 0.4625 0.672727
78 PC5 0.457143 0.603448
79 LBR 0.454545 0.644444
80 T7X 0.436782 0.82
81 DB4 0.43662 0.795918
82 DLP 0.435294 0.672727
83 PBU 0.432432 0.795918
84 PDK 0.428571 0.683333
85 NKP 0.428571 0.931818
86 EPH 0.422222 0.773585
87 SQD 0.414634 0.609375
88 5P5 0.413333 0.795918
89 PIB 0.413333 0.795918
90 G2A 0.403509 0.659091
91 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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