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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 510 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 391 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 298 families.
1 3W9K Kd = 0.48 uM MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 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 with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 3w9k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2GCG DGY 2.15827
2 1Y7P RIP 2.15827
3 2VHW NAI 2.15827
4 4K49 HFQ 2.20588
5 5HCF BGC 2.8777
6 2AK3 AMP 2.8777
7 1ONI BEZ 2.89855
8 1RYD GLC 3.59712
9 5UQD AKG 3.59712
10 1EWF PC1 3.59712
11 5HV7 RBL 3.59712
12 5MW8 ATP 3.59712
13 1I06 TZL 3.59712
14 2RAB FAD 3.59712
15 3ZJX BOG 3.59712
16 2UYQ SAM 4.31655
17 5ZKC 3C0 4.31655
18 2RCU BUJ 4.31655
19 4UBS DIF 4.31655
20 2WTN FER 4.31655
21 3E70 GDP 4.31655
22 4ITH RCM 5.03597
23 2VEG PMM 5.03597
24 4N7C AEF 5.03597
25 1V97 MTE 5.03597
26 5IKR ID8 5.03597
27 3BY9 SIN 5.03597
28 5L8N 6RQ 5.46875
29 3BL7 DD1 5.7554
30 5OC1 FAD 5.7554
31 4RPO T6C 6.47482
32 4U0I 0LI 6.47482
33 5W1E PHB 6.47482
34 2YG2 FLC 6.47482
35 2YG2 S1P 6.47482
36 6GNO XDI 6.66667
37 3LOO B4P 7.19424
38 4AG8 AXI 7.19424
39 3O0Q GDP 7.19424
40 3O0Q TTP 7.19424
41 3O0Q ADN 7.19424
42 2VWT PYR 7.19424
43 2DUA OXL 7.19424
44 6GQM F8H 7.19424
45 4XMF HSM 7.91367
46 2OFV 242 8.63309
47 2AOU CQA 8.63309
48 6B3V ANP 8.63309
49 4JGP PYR 8.63309
50 1XE7 GUN 9.35252
51 4DO1 ANN 9.35252
52 5DEP UD1 9.35252
53 3LAD FAD 9.35252
54 2GTF P1R 10.0719
55 4TWP AXI 10.0719
56 3NTY NAP 10.0719
57 1KGI T4A 10.2362
58 3NW7 LGV 10.7914
59 4RYV ZEA 11.5108
60 1NYT NAP 12.2302
61 1A8S PPI 12.9496
62 2HK9 NAP 13.6691
63 6MVU K4V 15.1079
64 4J56 FAD 15.1079
65 4XV1 904 15.1079
66 1RM6 PCD 15.8273
67 4D42 NAP 15.8273
68 4D42 W0I 15.8273
69 5UIU 8CG 17.2662
70 5EZU MYR 19.1011
71 4MNS 2AX 21.5827
72 3QFA FAD 24.4604
73 2HQM FAD 30.9353
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