Receptor
PDB id Resolution Class Description Source Keywords
3VG7 1.44 Å NON-ENZYME: BINDING STRUCTURE OF HUMAN LFABP AT HIGH RESOLUTION FROM S-SAD HOMO SAPIENS LFABP S-SAD COPPER KALPHA PALMITIC ACID LIPID BINDING PR
Ref.: UTILITY OF ANION AND CATION COMBINATIONS FOR PHASIN PROTEIN STRUCTURES. J.STRUCT.FUNCT.GENOM. V. 13 135 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:201;
A:202;
 Valid;
Valid;
 none;
none;
 submit data
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
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 552 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 197 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 (133)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1G74 Kd = 0.3 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3FR5 ic50 = 0.069 uM I4A C22 H22 N2 O3 c1cc(cc(c1....
3 1LIE - PPI C3 H6 O2 CCC(=O)O
4 3FR4 ic50 = 0.049 uM F8A C21 H18 F3 N O2 c1ccc(c(c1....
5 2HNX - PLM C16 H32 O2 CCCCCCCCCC....
6 1ADL Kd = 4.4 uM ACD C20 H32 O2 CCCCCC=C/C....
7 5EDB Ki = 0.1 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
8 1TOU ic50 = 1 uM B1V C12 H14 F3 N3 O2 S c1c(nc(nc1....
9 1LID - OLA C18 H34 O2 CCCCCCCCC=....
10 1LIF - STE C18 H36 O2 CCCCCCCCCC....
11 3JSQ - HNE C9 H16 O2 CCCCC[C@H]....
12 1TOW ic50 = 0.57 uM CRZ C16 H15 N O2 c1ccc2c(c1....
13 5EDC Ki = 0.022 uM 5M7 C21 H19 Cl N2 O2 c1ccc(cc1)....
14 5HZ8 Ki = 0.016 uM 65Z C21 H18 Cl2 N2 O2 c1ccc(cc1)....
15 3HK1 Ki = 0.67 uM B64 C14 H11 N O5 S2 COC(=O)c1c....
16 1LIC - PPI C3 H6 O2 CCC(=O)O
17 2NNQ Ki < 2 nM T4B C31 H26 N2 O3 CCc1c(c(nn....
18 3FR2 ic50 = 0.59 uM 8CA C20 H19 N O2 c1ccc(cc1)....
19 2ANS Kd = 1.2 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
20 5HZ6 Ki = 0.016 uM 65Y C22 H22 Cl N O2 CC(C)c1ccc....
21 5L8O - CHD C24 H40 O5 C[C@H](CCC....
22 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
23 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
24 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
25 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
26 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
27 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
28 6LJW - EHO C13 H11 N O2 c1ccc(cc1)....
29 6LJX Ki = 50690.3 nM EHO C13 H11 N O2 c1ccc(cc1)....
30 6LJU Kd = 60.1 nM EHU C20 H17 Cl N2 O2 CNc1ccc(c(....
31 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
32 6LJT Kd = 34.4 nM EH6 C19 H14 Cl N O2 c1ccc(cc1)....
33 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
34 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
35 6LJS Kd = 110.6 nM EHR C19 H15 N O2 c1ccc(cc1)....
36 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
37 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
38 6LJV Kd = 37.4 nM EHC C21 H16 Cl N O3 c1ccc(c(c1....
39 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
40 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
41 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
42 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
43 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
44 2G78 - REA C20 H28 O2 CC1=C(C(CC....
45 2CBS ic50 = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
46 1CBS - REA C20 H28 O2 CC1=C(C(CC....
47 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
48 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
49 3CBS ic50 = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
50 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
51 2G7B - AZE C20 H30 CC=C(/C)C=....
52 6MOR - RET C20 H28 O CC1=C(C(CC....
53 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
54 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
55 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
56 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
57 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
58 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
59 4WBK - STE C18 H36 O2 CCCCCCCCCC....
60 3WVM - STE C18 H36 O2 CCCCCCCCCC....
61 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
62 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
63 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
64 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
68 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
70 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
71 3STM - PLM C16 H32 O2 CCCCCCCCCC....
72 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
73 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
74 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
75 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
76 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
77 6E6K - HVD C21 H30 O2 CCCCCc1cc(....
78 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
79 6E5W - HVD C21 H30 O2 CCCCCc1cc(....
80 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
81 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
82 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
83 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
84 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
85 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
86 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
87 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
88 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
89 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
90 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
91 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
92 6E6M Ki = 1662 nM 8CB C17 H22 O2 Cc1cc(c(c(....
93 6E5L Ki = 76.3 nM HVD C21 H30 O2 CCCCCc1cc(....
94 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
95 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
96 6E5T Ki = 236.3 nM HVJ C17 H22 O2 Cc1cc(cc(c....
97 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
98 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
99 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
100 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
101 1CRB - RTL C20 H30 O CC1=C(C(CC....
102 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
103 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
104 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
105 2RCT - RTL C20 H30 O CC1=C(C(CC....
106 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
107 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
108 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
109 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
110 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
111 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
112 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
113 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
114 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
115 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
116 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
117 6XU5 - PLM C16 H32 O2 CCCCCCCCCC....
118 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
119 6XVQ - PLM C16 H32 O2 CCCCCCCCCC....
120 6XVY - PLM C16 H32 O2 CCCCCCCCCC....
121 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
122 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
123 6XVR - PLM C16 H32 O2 CCCCCCCCCC....
124 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
125 6XUA - PLM C16 H32 O2 CCCCCCCCCC....
126 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
127 6S2M - PLM C16 H32 O2 CCCCCCCCCC....
128 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
129 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
130 6S2S - PLM C16 H32 O2 CCCCCCCCCC....
131 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
132 6XUW - PLM C16 H32 O2 CCCCCCCCCC....
133 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 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 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 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 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3STK; Ligand: PLM; 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: 3stk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3STK; Ligand: PLM; 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: 3stk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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