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Receptor
PDB id Resolution Class Description Source Keywords
1ICN 1.74 Å NON-ENZYME: BINDING ESCHERICHIA COLI-DERIVED RAT INTESTINAL FATTY ACID BINDING P WITH BOUND MYRISTATE AT 1.5 A RESOLUTION AND I-FABPARG106--B OUND OLEATE AT 1.74 A RESOLUTION RATTUS NORVEGICUS BINDING PROTEIN(FATTY ACID)
Ref.: ESCHERICHIA COLI-DERIVED RAT INTESTINAL FATTY ACID PROTEIN WITH BOUND MYRISTATE AT 1.5 A RESOLUTION AN I-FABPARG106-->GLN WITH BOUND OLEATE AT 1.74 A RESO J.BIOL.CHEM. V. 268 26375 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:133;
Valid;
none;
submit data
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IFB 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF RAT INTESTINAL FATTY-ACID-BINDING PROTEIN. REFINEMENT AND ANALYSIS OF THE ESCHERICHIA COLI- D RIVED PROTEIN WITH BOUND PALMITATE RATTUS NORVEGICUS FATTY ACID-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF RAT INTESTINAL FATTY-ACID-BINDING PROTEIN. REFINEMENT AND ANALYSIS OF THE ESCHERICHIA COLI-DERIVED PROTEIN WITH BOUND PALMITATE. J.MOL.BIOL. V. 208 327 1989
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
2 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
3 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
2 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
3 2IFB Ki = 3.6 uM 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: OLA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 OLA 1 1
2 NER 1 1
3 ELA 1 1
4 VCA 0.939394 1
5 PAM 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 DCR 0.71875 0.954545
9 F15 0.71875 0.954545
10 EW8 0.71875 0.954545
11 X90 0.71875 0.954545
12 TDA 0.71875 0.954545
13 DKA 0.71875 0.954545
14 STE 0.71875 0.954545
15 MYR 0.71875 0.954545
16 11A 0.71875 0.954545
17 DAO 0.71875 0.954545
18 KNA 0.71875 0.954545
19 PLM 0.71875 0.954545
20 F23 0.71875 0.954545
21 OCA 0.6875 0.954545
22 ODD 0.675 0.956522
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.605263 0.84
27 3X1 0.564103 0.863636
28 ODT 0.555556 0.826087
29 T25 0.54717 0.709677
30 AZ1 0.53125 0.615385
31 10X 0.529412 0.645161
32 10Y 0.529412 0.645161
33 6NA 0.529412 0.863636
34 OLB 0.519231 0.617647
35 OLC 0.519231 0.617647
36 243 0.519231 0.846154
37 MVC 0.490566 0.617647
38 ACD 0.488889 0.956522
39 VA 0.478261 0.692308
40 3LA 0.47619 0.769231
41 78M 0.471698 0.617647
42 78N 0.471698 0.617647
43 EOD 0.468085 0.677419
44 MPG 0.45283 0.617647
45 14V 0.444444 0.714286
46 LEA 0.441176 0.772727
47 T24 0.438596 0.769231
48 BRC 0.435897 0.64
49 14U 0.431818 0.678571
50 M12 0.428571 0.833333
51 UNA 0.421053 0.636364
52 OCD 0.421053 0.636364
53 8YP 0.421053 0.636364
54 D0G 0.4 0.913043
55 BNV 0.4 0.913043
56 BMJ 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IFB; Ligand: PLM; Similar sites found with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 2ifb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2YG2 S1P None
2 4WG0 CHD None
3 1UO5 PIH None
4 5TFZ 7BC None
5 4NS0 PIO None
6 2YG2 FLC None
7 6D61 4AA None
8 2OCI TYC None
9 1JGS SAL None
10 4JGP PYR None
11 5N8V KZZ None
12 3AQT RCO None
13 5Y02 MXN None
14 3RV5 DXC None
15 3L5R 47X None
16 5Y02 HBX None
17 4UP5 94W 2.0202
18 6CB2 OLC 2.29008
19 4MBY BGC SIA GAL 2.29008
20 5K21 6QF 2.29008
21 2D5X L35 2.29008
22 4H69 10Y 3.05344
23 1Q7E MET 3.05344
24 4MGA 27L 3.05344
25 2P7Q GG6 3.05344
26 3ILR SGN 3.05344
27 3ILR IXD 3.05344
28 4QOM PYG 3.05344
29 4K55 H6P 3.22581
30 3W5N RAM 3.81679
31 5IM3 DTP 3.81679
32 4H6B 10X 4.58015
33 1GJW GLC 4.58015
34 4A7W GTP 4.58015
35 2ATJ BHO 4.58015
36 3CH6 NAP 4.58015
37 3CH6 311 4.58015
38 1NSZ GLC 5.34351
39 5W3Y ACO 5.34351
40 2HZL PYR 5.34351
41 5XVS UDP 5.34351
42 2QL9 CIT 6.10687
43 2OVD DAO 6.10687
44 4RYV ZEA 6.10687
45 4FFG LBS 6.10687
46 1Y2F WAI 6.10687
47 3P3N AKG 6.10687
48 1SZO CAX 6.10687
49 5JWP AKG 6.10687
50 1H2K OGA 6.10687
51 1H2M OGA 6.10687
52 2XUM OGA 6.10687
53 1Q19 SSC 6.10687
54 2J1E NDG GAL 6.10687
55 6EGU 43Y 6.10687
56 2GQS C2R 6.10687
57 4JH6 FCN 6.87023
58 4O4Z N2O 6.87023
59 4OGQ 7PH 6.87023
60 5TPU TYD 6.87023
61 3KFF XBT 7.63359
62 3KFF ZBT 7.63359
63 1BO4 SPD 7.63359
64 4ZXA H8N 8.39695
65 2GWH PCI 8.39695
66 1DTL BEP 8.39695
67 6BU0 IHP 9.16031
68 5Y72 DST 9.16031
69 6CGZ HL6 9.16031
70 5N26 CPT 9.92366
71 3QRC SCR 9.92366
72 3N9O OGA 9.92366
73 3PUR 2HG 9.92366
74 3NY4 SMX 9.92366
75 3KP6 SAL 10.687
76 6GNO XDI 10.687
77 3SCH TB6 10.687
78 3DUV KDO 11.4504
79 4V1F BQ1 11.6279
80 5C1M OLC 12
81 4EE7 PIS 12.2137
82 4WGF HX2 12.2137
83 2HZQ STR 12.9771
84 4AZI OAN 13.7405
85 1J3R 6PG 13.7405
86 2YIP YIO 13.7405
87 2WL9 MBD 13.7405
88 1R37 ETX 14.5038
89 5LKC FUC GLA A2G 15.2672
90 6BVK EAV 16.0305
91 6BVI EC4 16.0305
92 6BVL EBY 16.0305
93 6BVM EBV 16.0305
94 3BF8 MLA 16.7939
95 2R5V HHH 17.5573
96 3I4X DST 17.5573
97 3GM5 CIT 18.8679
98 5W7B MYR 19.084
99 4M1U A2G MBG 19.8473
100 3O01 DXC 20.6107
101 1LFO OLA 44.5312
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