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Receptor
PDB id Resolution Class Description Source Keywords
2Q9S 2.3 Å NON-ENZYME: BINDING LINOLEIC ACID BOUND TO FATTY ACID BINDING PROTEIN 4 MUS MUSCULUS BETA CLAMSHELL LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ACTIVATION OF FATTY ACID-BINDI PROTEIN 4. J.MOL.BIOL. V. 372 1246 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EIC A:601;
Valid;
none;
submit data
280.445 C18 H32 O2 CCCCC...
SO4 A:501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QM9 2.31 Å NON-ENZYME: BINDING TROGLITAZONE BOUND TO FATTY ACID BINDING PROTEIN 4 MUS MUSCULUS BETA CLAMSHELL LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ACTIVATION OF FATTY ACID-BINDI PROTEIN 4 J.MOL.BIOL. V. 372 1246 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
2 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
70% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 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 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
23 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
24 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
25 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
26 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
27 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
28 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
29 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
30 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
31 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
32 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
33 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
34 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
35 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
36 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
37 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
38 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
39 4WBK - STE C18 H36 O2 CCCCCCCCCC....
40 3WVM - STE C18 H36 O2 CCCCCCCCCC....
41 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
42 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
43 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
44 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
45 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
46 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
47 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
48 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
49 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
50 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
51 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
52 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
53 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
54 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
55 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
56 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
57 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
58 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
59 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
60 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (113)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
29 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
30 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
31 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
32 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
33 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
34 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
35 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
36 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
37 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
38 2G78 - REA C20 H28 O2 CC1=C(C(CC....
39 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
40 1CBS - REA C20 H28 O2 CC1=C(C(CC....
41 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
42 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
43 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
44 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
45 2G7B - AZE C20 H30 CC=C(/C)C=....
46 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
47 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
48 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
49 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
50 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
51 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
52 4WBK - STE C18 H36 O2 CCCCCCCCCC....
53 3WVM - STE C18 H36 O2 CCCCCCCCCC....
54 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
55 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
56 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
57 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
58 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
59 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
61 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
62 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
64 3STM - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
68 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
70 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
71 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
72 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
73 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
74 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
76 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
77 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
78 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
79 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
80 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
81 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
82 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
83 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
84 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
85 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
89 1CRB - RTL C20 H30 O CC1=C(C(CC....
90 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
91 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
92 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 2RCT - RTL C20 H30 O CC1=C(C(CC....
94 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
95 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
96 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
97 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
98 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
99 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
100 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
101 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
102 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
103 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
104 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
105 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
106 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
107 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
108 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
109 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
110 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
111 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
112 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
113 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EIC; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 EIC 1 1
2 LNL 0.767442 0.913043
3 OLA 0.725 0.956522
4 PAM 0.725 0.956522
5 ELA 0.725 0.956522
6 VCA 0.725 0.956522
7 NER 0.725 0.956522
8 ACD 0.714286 1
9 MYZ 0.7 0.913043
10 ODD 0.674419 1
11 PLM 0.538462 0.913043
12 TDA 0.538462 0.913043
13 F15 0.538462 0.913043
14 X90 0.538462 0.913043
15 EW8 0.538462 0.913043
16 DCR 0.538462 0.913043
17 DKA 0.538462 0.913043
18 STE 0.538462 0.913043
19 KNA 0.538462 0.913043
20 MYR 0.538462 0.913043
21 11A 0.538462 0.913043
22 F23 0.538462 0.913043
23 DAO 0.538462 0.913043
24 RCL 0.537037 0.846154
25 LM8 0.535714 0.958333
26 T25 0.526316 0.741935
27 OCA 0.512821 0.913043
28 EPA 0.510638 0.869565
29 10Y 0.509091 0.677419
30 10X 0.509091 0.677419
31 ODT 0.5 0.869565
32 SHV 0.487179 0.869565
33 EAH 0.47541 0.884615
34 243 0.473684 0.884615
35 DJ3 0.46875 0.741935
36 KTC 0.466667 0.807692
37 6NA 0.461538 0.826087
38 AZ1 0.459459 0.653846
39 OCR 0.457627 0.884615
40 1AG 0.448276 0.647059
41 3X1 0.434783 0.826087
42 EOD 0.423077 0.709677
43 HXA 0.416667 0.782609
44 T24 0.403226 0.807692
45 MVC 0.4 0.647059
46 OLC 0.4 0.647059
47 OLB 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QM9; Ligand: TDZ; Similar sites found with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 2qm9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2E5Y ATP None
2 3AQT RCO None
3 4MG9 27K None
4 1ZB6 GST None
5 1UO5 PIH None
6 3UUA 0CZ None
7 4WG0 CHD None
8 4IAW LIZ None
9 1YRX FMN None
10 4TV1 36M None
11 2AG4 LP3 None
12 1H0A I3P None
13 2QA8 GEN None
14 6CZI 38E None
15 5ML3 DL3 0.671141
16 5EPA AKG 1.29032
17 3FW4 CAQ 2.80899
18 6GNO XDI 2.96296
19 2P7Q GG6 3.00752
20 4RF7 ARG 3.22581
21 4B1M FRU FRU 3.22581
22 3PUR 2HG 3.22581
23 6BJ0 G6P 3.22581
24 2X1L MET 3.22581
25 2JIG PD2 3.22581
26 1DTL BEP 3.22581
27 4IMO PWZ 3.22581
28 5W7B MYR 3.5461
29 1V7R CIT 3.87097
30 6D61 4AA 3.87097
31 2FCU AKG 3.87097
32 1UZ4 IFL 3.87097
33 4J25 OGA 3.87097
34 1J78 VDY 3.87097
35 4NAT 2W5 3.87097
36 2YIP YIO 4.34783
37 5C1M OLC 4.51613
38 3M3E GAL A2G NPO 4.51613
39 5LXB 7A9 4.51613
40 3NJQ NJQ 4.51613
41 3ZGJ RMN 4.51613
42 4YZ5 DAN 4.51613
43 5W3Y IHP 4.51613
44 4QM9 CYS 4.51613
45 5YX4 HCC 5.16129
46 2GPT TLA 5.16129
47 5YW0 SIN 5.16129
48 5BYK OAQ 5.16129
49 5BYK A3P 5.16129
50 2BP1 FLC 5.16129
51 4EKQ NPO 5.16129
52 5Y02 HBX 5.60748
53 3RV5 DXC 5.61798
54 3VV1 GAL FUC 5.80645
55 2GJ5 VD3 5.80645
56 2HZL PYR 5.80645
57 2YP9 SIA CMO 5.80645
58 5EO8 TFU 5.80645
59 1BZL GCG 5.80645
60 2WHL MAN BMA BMA 5.80645
61 2Z5Y HRM 6.45161
62 4V1F BQ1 6.97674
63 1QKQ MAN 7.04225
64 4WGF HX2 7.09677
65 5INJ 6C7 7.09677
66 1SQI 869 7.09677
67 3NZ1 3NY 7.74194
68 5LDQ NAP 7.74194
69 1N5S ADL 8.03571
70 1Y7P RIP 8.07175
71 5FUI APY 8.33333
72 2OVD DAO 8.3871
73 4YVN EBS 8.3871
74 1GJW GLC 8.3871
75 4E2J MOF 8.3871
76 5N8V KZZ 8.69565
77 1ZPD CIT 9.03226
78 4XNV BUR 9.03226
79 1Q7E MET 9.67742
80 2R40 EPH 9.67742
81 3NNT DQA 10.3226
82 5K21 6QF 10.6383
83 3O01 DXC 10.9677
84 5JSP DQY 10.9677
85 5TZO 7V7 10.9677
86 1Q19 SSC 11.6129
87 5HCN DAO 11.6129
88 1YYE 196 11.6129
89 3KP6 SAL 11.9205
90 2D5X L35 12.0567
91 2Y69 CHD 12.7907
92 1L0I PSR 12.8205
93 5FXD H7Y 13.5484
94 4EE7 PIS 14.1935
95 5B09 4MX 14.4231
96 3B00 16A 16.7742
97 4A7W GTP 17.5
98 4OGQ 7PH 18.0645
99 1NU4 MLA 18.5567
100 6FA4 D1W 28.3871
101 1T0S BML 29.0323
102 1LFO OLA 32.8125
103 5TPV TYD 35.2941
104 5XNA SHV 45.6522
Pocket No.: 2; Query (leader) PDB : 2QM9; Ligand: TDZ; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 2qm9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2AG4 OLA None
2 1OCU PIB None
3 1I82 BGC BGC None
4 2QLX RM4 None
5 3N7S 3N7 1.73913
6 4N7C AEF 1.93548
7 2WMC MGP 1.93548
8 4URG C2E 2.58065
9 4X6K 3XR 3.22581
10 6AYU MLI 3.87097
11 5OSW DIU 4.51613
12 5Y4K AKR 4.51613
13 3D91 REM 4.51613
14 4JUI EGR 5.16129
15 2QL9 CIT 6.45161
16 3KDJ A8S 7.09677
17 3RY9 1CA 9.03226
18 1RV1 IMZ 9.41177
19 6BVM EBV 10.3226
20 2UXR ICT 10.9677
21 1U3R 338 11.6129
22 2CDO GAL AAL GAL AAL GAL AAL 12.9032
23 5ZCO CHD 12.9412
24 5LNW HG3 17.4194
25 4QXB OGA 18.7097
26 5BVB DOG 22.7273
27 2WPF WPF 25.1613
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