Receptor
PDB id Resolution Class Description Source Keywords
3W9K 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THERMOACIDOPHILE-SPECIFIC PROTEIN STK_0 COMPLEXED WITH MYRISTIC ACID SULFOLOBUS TOKODAII HELIX-GRIP FOLD FATTY ACID BINDING LIPID BINDING PROTEIN
Ref.: A THERMOACIDOPHILE-SPECIFIC PROTEIN FAMILY, DUF3211 FUNCTIONS AS A FATTY ACID CARRIER WITH NOVEL BINDIN J.BACTERIOL. 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:201;
Valid;
none;
Kd = 0.48 uM
228.371 C14 H28 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W9K 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THERMOACIDOPHILE-SPECIFIC PROTEIN STK_0 COMPLEXED WITH MYRISTIC ACID SULFOLOBUS TOKODAII HELIX-GRIP FOLD FATTY ACID BINDING LIPID BINDING PROTEIN
Ref.: A THERMOACIDOPHILE-SPECIFIC PROTEIN FAMILY, DUF3211 FUNCTIONS AS A FATTY ACID CARRIER WITH NOVEL BINDIN J.BACTERIOL. 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3W9K Kd = 0.48 uM MYR C14 H28 O2 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3W9K Kd = 0.48 uM MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3W9K Kd = 0.48 uM MYR C14 H28 O2 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W9K; Ligand: MYR; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 3w9k.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y7P RIP 0.0003778 0.44438 2.15827
2 3E85 BSU 0.008167 0.43254 2.15827
3 4K49 HFQ 0.02112 0.40795 2.20588
4 5HCF BGC 0.004238 0.42402 2.8777
5 5UQD AKG 0.006518 0.43047 3.59712
6 5MW8 ATP 0.009348 0.41051 3.59712
7 3ZJX BOG 0.01496 0.40623 3.59712
8 5DQ8 FLF 0.01519 0.41037 4.31655
9 2RCU BUJ 0.03987 0.40841 4.31655
10 4ITH RCM 0.0006179 0.41588 5.03597
11 5IKR ID8 0.01042 0.40089 5.03597
12 4U0I 0LI 0.01188 0.41555 6.47482
13 2YG2 FLC 0.01815 0.40141 6.47482
14 2YG2 S1P 0.01482 0.40112 6.47482
15 3LOO B4P 0.01228 0.42064 7.19424
16 3O0Q TTP 0.03491 0.41657 7.19424
17 3O0Q ADN 0.03582 0.41657 7.19424
18 4XMF HSM 0.005348 0.44392 7.91367
19 3LAD FAD 0.04122 0.40089 9.35252
20 3NTY NAP 0.03773 0.40025 10.0719
21 1KGI T4A 0.0145 0.40313 10.2362
22 3NW7 LGV 0.02781 0.41043 10.7914
23 1V9N NDP 0.01066 0.42027 11.5108
24 4RYV ZEA 0.01035 0.40513 11.5108
25 1NYT NAP 0.01609 0.40392 12.2302
26 2HK9 NAP 0.01729 0.4038 13.6691
27 4J56 FAD 0.03305 0.40742 15.1079
28 4XV1 904 0.02037 0.40652 15.1079
29 1RM6 PCD 0.02146 0.41351 15.8273
30 4D42 W0I 0.03211 0.41188 15.8273
31 4D42 NAP 0.03211 0.41188 15.8273
32 5UIU 8CG 0.00951 0.42148 17.2662
33 4MNS 2AX 0.001997 0.47092 21.5827
34 3QFA FAD 0.02833 0.40917 24.4604
35 2HQM FAD 0.03358 0.40542 30.9353
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