Receptor
PDB id Resolution Class Description Source Keywords
5TVI 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NON-SPECIFIC LIPID TRANSFER PROTEIN REV CANONICAL LIPID BINDING: POSSIBLE RELEVANCE IN MODULATING A LLERGENICITY SOLANUM MELONGENA SOLANUM MELONGENA NON-SPECIFIC LIPID TRANSFER PROTEIN PLAN
Ref.: CRYSTAL STRUCTURE OF NONSPECIFIC LIPID TRANSFER PRO SOLANUM MELONGENA PROTEINS V. 85 1820 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR V:102;
Valid;
none;
submit data
228.371 C14 H28 O2 CCCCC...
O8N W:101;
Valid;
none;
submit data
410.76 C28 H58 O CCCCC...
GOL V:101;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TVI 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NON-SPECIFIC LIPID TRANSFER PROTEIN REV CANONICAL LIPID BINDING: POSSIBLE RELEVANCE IN MODULATING A LLERGENICITY SOLANUM MELONGENA SOLANUM MELONGENA NON-SPECIFIC LIPID TRANSFER PROTEIN PLAN
Ref.: CRYSTAL STRUCTURE OF NONSPECIFIC LIPID TRANSFER PRO SOLANUM MELONGENA PROTEINS V. 85 1820 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5TVI - O8N C28 H58 O CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5TVI - O8N C28 H58 O CCCCCCCCCC....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2B5S - HP6 C7 H16 CCCCCCC
2 2ALG - HP6 C7 H16 CCCCCCC
3 1UVB - PAM C16 H30 O2 CCCCCCC=C/....
4 1UVA - MYR C14 H28 O2 CCCCCCCCCC....
5 1UVC - STE C18 H36 O2 CCCCCCCCCC....
6 1FK1 - DAO C12 H24 O2 CCCCCCCCCC....
7 1FK2 - MYR C14 H28 O2 CCCCCCCCCC....
8 1FK3 - PAM C16 H30 O2 CCCCCCC=C/....
9 1MZM - PLM C16 H32 O2 CCCCCCCCCC....
10 1FK4 - STE C18 H36 O2 CCCCCCCCCC....
11 1FK0 - DKA C10 H20 O2 CCCCCCCCCC....
12 1FK7 - RCL C18 H34 O3 CCCCCC[C@H....
13 1FK5 - OLA C18 H34 O2 CCCCCCCCC=....
14 1FK6 - LNL C18 H30 O2 CCC=CCC=CC....
15 1BWO - LPC C22 H47 N O7 P CCCCCCCCCC....
16 1MID - LAP C20 H43 N O7 P CCCCCCCCCC....
17 5TVI - O8N C28 H58 O CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Ligand no: 2; Ligand: O8N; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 PL3 1 1
2 OC9 1 1
3 O8N 1 1
4 DE1 1 1
5 1DO 1 1
6 F09 1 1
7 HE4 0.944444 1
8 HE2 0.789474 0.952381
9 PE9 0.631579 0.904762
10 ODI 0.611111 0.666667
11 HEZ 0.555556 0.666667
12 1BO 0.526316 0.761905
13 B8M 0.5 0.913043
14 BOM 0.441176 0.826087
15 BDD 0.44 0.666667
16 JAO 0.419355 0.863636
17 MYR 0.413793 0.75
18 11A 0.413793 0.75
19 STE 0.413793 0.75
20 F23 0.413793 0.75
21 12H 0.413793 0.615385
22 F15 0.413793 0.75
23 PLM 0.413793 0.75
24 TDA 0.413793 0.75
25 DAO 0.413793 0.75
26 DKA 0.413793 0.75
27 KNA 0.413793 0.75
28 DCR 0.413793 0.75
29 BHL BHL 0.4 0.666667
30 C10 0.4 0.714286
31 CE1 0.4 0.714286
32 CE9 0.4 0.714286
33 C8E 0.4 0.714286
34 32M 0.4 0.714286
35 N8E 0.4 0.714286
36 1EX 0.4 0.782609
37 BHL 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TVI; Ligand: MYR; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 5tvi.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G9E RO7 0.005149 0.49342 None
2 4NKT 2KH 0.003758 0.47265 None
3 1W2Y DUN 0.003951 0.46 None
4 1OQC FAD 0.009638 0.4582 None
5 4MRT COA 0.002277 0.44712 None
6 4B7P 9UN 0.03392 0.44365 None
7 4U0S ADP 0.004525 0.44307 None
8 3T03 3T0 0.01345 0.44117 None
9 2EW5 Y12 0.01435 0.41217 None
10 4P6X HCY 0.009959 0.40249 None
11 5IN4 6CK 0.001773 0.48251 3.26087
12 3JRS A8S 0.003374 0.45535 3.26087
13 1FDJ 13P 0.004273 0.40406 3.26087
14 2YNC YNC 0.009355 0.47658 4.34783
15 1P0H ACO 0.02166 0.4523 4.34783
16 4IGH 1EA 0.02533 0.43826 4.34783
17 4IGH FMN 0.02533 0.43826 4.34783
18 4IGH ORO 0.02533 0.43826 4.34783
19 2BHW LUX 0.01707 0.42911 4.34783
20 2XN3 ID8 0.005944 0.4198 4.34783
21 3SVJ 4LI 0.01583 0.41876 4.34783
22 1SR7 MOF 0.008426 0.4549 5.43478
23 1YMT DR9 0.003094 0.44684 6.52174
24 3EWK FAD 0.01255 0.44283 6.52174
25 4E90 7RG 0.02223 0.41501 6.52174
26 2Q2Y MKR 0.007874 0.45806 7.6087
27 2Q2Y ADP 0.008142 0.45806 7.6087
28 3G4G D71 0.01754 0.43996 7.6087
29 3BQD DAY 0.008364 0.41911 7.6087
30 4LSJ LSJ 0.008016 0.41789 7.6087
31 5G3N X28 0.004935 0.41427 7.6087
32 4RW3 PLM 0.002743 0.41016 7.6087
33 1J1R ADE 0.00001205 0.40575 8.69565
34 3FS1 MYR 0.01691 0.4198 9.78261
35 1ZPD CIT 0.001415 0.46463 10.8696
36 5AZC PGT 0.04554 0.43778 10.8696
37 1RX0 2MC 0.02339 0.41323 10.8696
38 5UI2 EQ3 0.01389 0.43595 11.9565
39 5OCA 9QZ 0.001406 0.41148 13.0435
40 3BJC WAN 0.002346 0.48333 14.1304
41 5V13 JH3 0.003847 0.4474 14.1304
42 4URX FK1 0.0009447 0.42154 14.1304
43 3WCA FPS 0.007584 0.4316 15.2174
44 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.0002027 0.43603 16.3043
45 5C1M CLR 0.008381 0.44978 19.5652
Pocket No.: 2; Query (leader) PDB : 5TVI; Ligand: O8N; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 5tvi.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XZ3 ICF 0.001821 0.4319 None
2 4D42 NAP 0.04446 0.42807 None
3 4D42 W0I 0.04446 0.42807 None
4 4TMK T5A 0.02577 0.42522 None
5 2HW2 RFP 0.0309 0.41295 None
6 1CMC SAM 0.04027 0.4073 None
7 2EW5 Y12 0.02631 0.40613 None
8 2O5L MNR 0.02858 0.40521 None
9 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.04563 0.40063 None
10 4ZGM 32M 0.009438 0.40658 2.17391
11 5V3Y 5V8 0.003294 0.44864 3.26087
12 3KDU NKS 0.03174 0.4262 3.26087
13 2VSS ACO 0.01334 0.42209 3.26087
14 1NFQ NAI 0.01751 0.42091 3.26087
15 5I2E 67D 0.04717 0.41569 3.26087
16 4BAE RWX 0.02027 0.40302 3.26087
17 2P1C GG3 0.003595 0.45852 4.34783
18 1AE1 NAP 0.02416 0.42116 4.34783
19 3SVJ 4LI 0.02764 0.41356 4.34783
20 4DXJ IPE 0.04475 0.40239 4.34783
21 4DXJ 0M9 0.04437 0.40072 4.34783
22 4N9Z V3L 0.002326 0.43591 5.43478
23 4UMJ BFQ 0.005673 0.41374 5.74324
24 1YXM ADE 0.005969 0.42549 6.52174
25 4QGE 35O 0.01289 0.4227 6.52174
26 2AK3 AMP 0.01714 0.40071 6.52174
27 2Z7I 742 0.01263 0.45943 7.6087
28 4UCC ZKW 0.002803 0.42686 7.6087
29 5G3N X28 0.02526 0.41202 7.6087
30 5KD8 TNR 0.01383 0.40754 7.6087
31 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.02516 0.40375 7.6087
32 1PS9 NAP 0.03887 0.40293 7.6087
33 1VPV PLM 0.02103 0.4137 10.8696
34 2WA2 SAM 0.002256 0.45859 13.0435
35 1VL0 NAI 0.03217 0.41381 13.0435
36 5CUQ NSC 0.0004319 0.51371 15.2174
37 3WCA FPS 0.0454 0.40165 15.2174
Feedback