Receptor
PDB id Resolution Class Description Source Keywords
3STK 1.55 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN LFABP COMPLEX WITH TWO MOLECULES PALMITIC ACID (HOLO-LFABP) HOMO SAPIENS LFABP PALMITIC ACID FATTY ACID BINDING LIPID BINDING PROT
Ref.: FATTY ACID INDUCED REMODELING WITHIN THE HUMAN LIVE ACID BINDING PROTEIN J.BIOL.CHEM. 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:130;
A:131;
Valid;
Valid;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3STK 1.55 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN LFABP COMPLEX WITH TWO MOLECULES PALMITIC ACID (HOLO-LFABP) HOMO SAPIENS LFABP PALMITIC ACID FATTY ACID BINDING LIPID BINDING PROT
Ref.: FATTY ACID INDUCED REMODELING WITHIN THE HUMAN LIVE ACID BINDING PROTEIN J.BIOL.CHEM. 2011
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3STK - PLM C16 H32 O2 CCCCCCCCCC....
2 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
3 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
4 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
5 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
6 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
7 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
8 3STM - PLM C16 H32 O2 CCCCCCCCCC....
9 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
10 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
11 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
12 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
13 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1LFO Kd ~ 2 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3STK - PLM C16 H32 O2 CCCCCCCCCC....
3 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
4 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
5 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
6 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
7 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
8 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
9 3STM - PLM C16 H32 O2 CCCCCCCCCC....
10 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
11 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
12 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
13 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
14 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5L8O - CHD C24 H40 O5 C[C@H](CCC....
2 1LFO Kd ~ 2 uM OLA C18 H34 O2 CCCCCCCCC=....
3 3STK - PLM C16 H32 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLM; 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 : 3STK; Ligand: PLM; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 3stk.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GC0 PAN 0.004301 0.43281 None
2 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01193 0.40884 None
3 1YRX FMN 0.02123 0.40345 None
4 3L5R 47X 0.01058 0.4108 1.63934
5 3WDX BGC BGC GLC 0.00216 0.43911 3.0303
6 4MNS 2AX 0.001935 0.4198 3.0303
7 3WDX BGC BGC BGC 0.01031 0.41175 3.0303
8 5AAN XOC 0.04915 0.40306 3.78788
9 2NU5 NAG 0.03992 0.41663 5.7377
10 1DZT ATY 0.03065 0.41363 6.81818
11 5NBW 8SK 0.02257 0.40893 6.81818
12 4FFG 0U8 0.03481 0.4025 6.81818
13 3IT7 TLA 0.04224 0.41258 7.57576
14 2VGD XYP XYP XYP FX3 0.01359 0.41628 8.33333
15 1DZK PRZ 0.01159 0.41607 8.33333
16 4HK8 XYP XYP XYP XYP XYP XYP 0.0114 0.40087 8.33333
17 5C3R AKG 0.005119 0.42927 9.09091
18 5C3R HMU 0.005119 0.42927 9.09091
19 4IAW LIZ 0.001108 0.47954 9.84848
20 3BRN SRO 0.01522 0.43082 11.3636
21 1SZO CAX 0.04195 0.40791 11.3636
22 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.002639 0.40331 11.3636
23 2OVD DAO 0.005938 0.453 12.8788
24 2CDO GAL AAL GAL AAL GAL AAL 0.04076 0.4046 14.3939
25 2Y2B AH0 0.0422 0.40696 24.2424
26 1I7M PUT 0.00647 0.42743 29.8507
27 4BVM VCA 0.00001622 0.43906 30.303
28 4BVM PLM 0.00003777 0.42487 30.303
29 1VYF OLA 0.0001642 0.41513 48.4848
30 5LJB RTL 0.0001178 0.41097 48.4848
31 1OPB RET 0.00001395 0.4255 49.2424
32 1KQW RTL 0.00001476 0.42365 49.2424
Pocket No.: 2; Query (leader) PDB : 3STK; Ligand: PLM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3stk.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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