Receptor
PDB id Resolution Class Description Source Keywords
3B2I 1.86 Å NON-ENZYME: BINDING IODIDE DERIVATIVE OF HUMAN LFABP HOMO SAPIENS LFABP IODIDE-SAD COPPER KALPHA PALMITIC ACID LIPID BINDIPROTEIN
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
IOD A:130;
A:131;
A:132;
A:133;
A:134;
A:135;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
PLM A:150;
A:151;
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 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 (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
22 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
23 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
24 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
25 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
26 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
27 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
28 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
29 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
30 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
31 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
32 2G78 - REA C20 H28 O2 CC1=C(C(CC....
33 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
34 1CBS - REA C20 H28 O2 CC1=C(C(CC....
35 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
36 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
37 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
38 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
39 2G7B - AZE C20 H30 CC=C(/C)C=....
40 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
41 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
42 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
43 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
44 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
45 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
46 4WBK - STE C18 H36 O2 CCCCCCCCCC....
47 3WVM - STE C18 H36 O2 CCCCCCCCCC....
48 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
49 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
50 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
51 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
52 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
53 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
54 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
55 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
56 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
57 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
58 3STM - PLM C16 H32 O2 CCCCCCCCCC....
59 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
61 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
62 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
64 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
65 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
66 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
67 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
68 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
69 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
70 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
71 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
72 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
73 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
74 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
76 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
77 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
78 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
79 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
80 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
81 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
82 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
83 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
84 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
85 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
89 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
90 1CRB - RTL C20 H30 O CC1=C(C(CC....
91 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
92 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
94 2RCT - RTL C20 H30 O CC1=C(C(CC....
95 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
96 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
97 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
98 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
99 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
100 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
101 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
102 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
103 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
104 1KQW - RTL C20 H30 O CC1=C(C(CC....
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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