Receptor
PDB id Resolution Class Description Source Keywords
5BVS 2.2 Å NON-ENZYME: BINDING LINOLEATE-BOUND PFABP4 PYGOSCELIS PAPUA FATTY ACID-BINDING PROTEIN BETA-BARREL PROTEIN GENTOO PENG(PYGOSCELIS PAPUA) LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE LIGAND-BINDING SPECIFICITY ACID-BINDING PROTEINS (PFABP4 AND PFABP5) IN GENTOO BIOCHEM.BIOPHYS.RES.COMMUN. V. 465 12 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EIC A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
280.445 C18 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BVS 2.2 Å NON-ENZYME: BINDING LINOLEATE-BOUND PFABP4 PYGOSCELIS PAPUA FATTY ACID-BINDING PROTEIN BETA-BARREL PROTEIN GENTOO PENG(PYGOSCELIS PAPUA) LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE LIGAND-BINDING SPECIFICITY ACID-BINDING PROTEINS (PFABP4 AND PFABP5) IN GENTOO BIOCHEM.BIOPHYS.RES.COMMUN. V. 465 12 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
70% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 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 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
22 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
23 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
24 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
25 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
26 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
27 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
28 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
29 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
30 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
31 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
32 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
33 4WBK - STE C18 H36 O2 CCCCCCCCCC....
34 3WVM - STE C18 H36 O2 CCCCCCCCCC....
35 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
36 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
37 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
38 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
39 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
40 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
41 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
42 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
43 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
44 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
45 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
46 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
47 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
48 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
49 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
50 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
51 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
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: EIC; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 EIC 1 1
2 LNL 0.767442 0.913043
3 VCA 0.725 0.956522
4 ELA 0.725 0.956522
5 NER 0.725 0.956522
6 PAM 0.725 0.956522
7 OLA 0.725 0.956522
8 ACD 0.714286 1
9 MYZ 0.7 0.913043
10 ODD 0.674419 1
11 STE 0.538462 0.913043
12 DCR 0.538462 0.913043
13 11A 0.538462 0.913043
14 KNA 0.538462 0.913043
15 TDA 0.538462 0.913043
16 MYR 0.538462 0.913043
17 F15 0.538462 0.913043
18 PLM 0.538462 0.913043
19 DAO 0.538462 0.913043
20 DKA 0.538462 0.913043
21 F23 0.538462 0.913043
22 RCL 0.537037 0.846154
23 LM8 0.535714 0.958333
24 T25 0.526316 0.741935
25 OCA 0.512821 0.913043
26 EPA 0.510638 0.869565
27 10Y 0.509091 0.677419
28 10X 0.509091 0.677419
29 ODT 0.5 0.869565
30 SHV 0.487179 0.869565
31 EAH 0.47541 0.884615
32 243 0.473684 0.884615
33 DJ3 0.46875 0.741935
34 KTC 0.466667 0.807692
35 6NA 0.461538 0.826087
36 AZ1 0.459459 0.653846
37 OCR 0.457627 0.884615
38 1AG 0.448276 0.647059
39 3X1 0.434783 0.826087
40 EOD 0.423077 0.709677
41 HXA 0.416667 0.782609
42 T24 0.403226 0.807692
43 OLB 0.4 0.647059
44 MVC 0.4 0.647059
45 OLC 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BVS; Ligand: EIC; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 5bvs.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HX1 UMP 0.01272 0.41207 None
2 2ZCQ B65 0.01455 0.4238 3.78788
3 5A5W GUO 0.02065 0.41343 3.78788
4 3B00 16A 0.01226 0.40163 6.06061
5 3U2U UDP 0.0199 0.40702 8.33333
6 5XNA SHV 0.000001168 0.62456 44.697
Pocket No.: 2; Query (leader) PDB : 5BVS; Ligand: EIC; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 5bvs.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XBT 3ZQ 0.007163 0.4106 None
2 4JH6 FCN 0.0111 0.41009 None
3 1X8D RNS 0.02052 0.4012 None
4 1ODM ASV 0.01209 0.40479 1.51515
5 3VV1 GAL FUC 0.003823 0.43739 3.78788
6 1J3R 6PG 0.004757 0.42336 3.78788
7 3KFF XBT 0.01651 0.40598 4.54545
8 3KFF ZBT 0.01651 0.40598 4.54545
9 1SQI 869 0.00737 0.40222 4.54545
10 3FW4 CAQ 0.01235 0.40583 6.06061
11 5KGS 6SR 0.02181 0.41248 7.57576
12 5JNN 6LM 0.009367 0.40839 7.57576
13 3KDJ A8S 0.003334 0.42171 8.33333
14 3G08 FEE 0.03119 0.41082 9.09091
15 2OVD DAO 0.01362 0.41186 9.84848
16 3PUR 2HG 0.02364 0.40129 14.3939
17 4DSU BZI 0.009429 0.4249 17.4603
18 3SCM LGN 0.02066 0.42061 19.697
Feedback