Receptor
PDB id Resolution Class Description Source Keywords
3WBG 2.15 Å NON-ENZYME: BINDING STRUCTURE OF THE HUMAN HEART FATTY ACID-BINDING PROTEIN IN C WITH 1-ANILINONAPHTALENE-8-SULPHONIC ACID HOMO SAPIENS BETA BARREL LIPID BINDING PROTEIN
Ref.: STRUCTURE OF THE HUMAN-HEART FATTY-ACID-BINDING PRO COMPLEX WITH THE FLUORESCENT PROBE 1-ANILINONAPHTHALENE-8-SULPHONIC ACID J.SYNCHROTRON RADIAT. V. 20 923 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN B:201;
D:201;
A:201;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
299.344 C16 H13 N O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WBG 2.15 Å NON-ENZYME: BINDING STRUCTURE OF THE HUMAN HEART FATTY ACID-BINDING PROTEIN IN C WITH 1-ANILINONAPHTALENE-8-SULPHONIC ACID HOMO SAPIENS BETA BARREL LIPID BINDING PROTEIN
Ref.: STRUCTURE OF THE HUMAN-HEART FATTY-ACID-BINDING PRO COMPLEX WITH THE FLUORESCENT PROBE 1-ANILINONAPHTHALENE-8-SULPHONIC ACID J.SYNCHROTRON RADIAT. V. 20 923 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
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: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WBG; Ligand: 2AN; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3wbg.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UFS 1TA 0.005525 0.42121 None
2 4E2J MOF 0.001168 0.40956 None
3 3GN8 DEX 0.008998 0.40785 None
4 2R40 EPH 0.007513 0.42251 1.30719
5 3RV5 DXC 0.03965 0.40636 2.24719
6 5L7G 6QE 0.0121 0.40525 3.92157
7 5HCV 60R 0.003865 0.42485 5.22876
8 2XVE FAD 0.04775 0.40936 5.22876
9 4UDB CV7 0.0124 0.40784 5.22876
10 4A7W GTP 0.01582 0.41356 5.88235
11 1JGS SAL 0.003998 0.42405 6.52174
12 2V6O FAD 0.02494 0.42996 6.53595
13 3GYT DL4 0.004071 0.4291 6.53595
14 5G5W R8C 0.00619 0.42512 7.18954
15 4P6X HCY 0.006298 0.41503 7.18954
16 1NHZ 486 0.01094 0.40731 7.18954
17 3PFG TLO 0.03582 0.40228 7.18954
18 1SR7 MOF 0.00411 0.43913 8.49673
19 5BR4 NAD 0.01949 0.40859 8.49673
20 3QVV A3P 0.01449 0.41601 10.4575
21 4M73 SAH 0.006571 0.43511 13.7255
22 4M73 M72 0.03182 0.40213 13.7255
23 1ZDU P3A 0.01291 0.40848 19.6078
24 1YUC EPH 0.01549 0.40326 19.6078
25 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.04441 0.41941 28
26 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 0.02535 0.40608 28
27 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04277 0.40246 28
28 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03248 0.40071 28.5714
29 5XNA SHV 0.000003554 0.46125 31.8841
30 3L9R L9R 0.02567 0.40269 36.7347
Pocket No.: 2; Query (leader) PDB : 3WBG; Ligand: 2AN; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 3wbg.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RY9 1CA 0.001326 0.42776 None
2 4Q9M FPP 0.01335 0.41198 None
3 2QZO KN1 0.004369 0.41643 1.96078
4 2A1L PCW 0.02247 0.41099 1.96078
5 4MGB XDH 0.00272 0.42361 2.61438
6 4TUZ 36J 0.002815 0.42076 2.61438
7 4MG7 27H 0.003154 0.42074 2.61438
8 3UUA 0CZ 0.002333 0.4195 2.61438
9 1YOK P6L 0.01327 0.41545 3.92157
10 1U3R 338 0.004525 0.41373 3.92157
11 1AOE GW3 0.02755 0.40394 3.92157
12 1AOE NDP 0.02755 0.40394 3.92157
13 3OLL EST 0.007374 0.40221 3.92157
14 2I0G I0G 0.04391 0.40113 3.92157
15 2A3I C0R 0.003227 0.42616 5.22876
16 1M2Z DEX 0.005225 0.41483 7.18954
17 4ZOM 4Q3 0.007474 0.41883 8
18 4OAR 2S0 0.006433 0.41075 8.49673
19 3U2U UDP 0.02213 0.40147 8.49673
20 1PZL MYR 0.004868 0.41232 9.15033
21 5APK 76E 0.003507 0.43422 9.43396
22 2ZCQ B65 0.02068 0.41277 9.80392
23 2ZPT A3P 0.0127 0.43057 10.4575
24 3QVV 3QV 0.008334 0.42292 10.4575
25 1M13 HYF 0.007589 0.42245 10.4575
26 4LSJ LSJ 0.008986 0.40593 11.2403
27 2Q1H AS4 0.001946 0.43221 13.7255
28 4M8E 29V 0.002116 0.43633 16.9935
29 4POJ 2VP 0.003779 0.42652 16.9935
30 1FBY REA 0.007644 0.41245 16.9935
31 4HMT NNV 0.01434 0.4042 19.6078
32 1FM9 9CR 0.002402 0.43009 32.6797
33 1RDT L79 0.00309 0.42515 32.6797
34 3H0A 9RA 0.003164 0.42273 32.6797
Pocket No.: 3; Query (leader) PDB : 3WBG; Ligand: 2AN; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 3wbg.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G2N EPH 0.005831 0.41786 1.30719
2 4TWP AXI 0.04874 0.40654 1.30719
3 2C49 ADN 0.006083 0.40799 2.61438
4 3UU7 2OH 0.01739 0.40537 2.61438
5 4XBT FLC 0.007279 0.40451 2.61438
6 3C3N FMN 0.007093 0.42856 3.26797
7 1ZDT PEF 0.007894 0.41632 7.18954
8 4QJR PIZ 0.009719 0.41067 7.18954
9 3BQD DAY 0.009437 0.40496 7.18954
10 1YMT DR9 0.01507 0.40453 7.18954
11 1QIN GIP 0.01411 0.40965 8.49673
12 1EWF PC1 0.02059 0.41016 9.15033
13 1G3M PCQ 0.0252 0.40396 11.1111
14 1G3M A3P 0.0252 0.40396 11.1111
15 3FAL LO2 0.01658 0.40631 16.9935
Pocket No.: 4; Query (leader) PDB : 3WBG; Ligand: 2AN; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 3wbg.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q9M 2ZW 0.009709 0.40265 None
2 5CSD ACD 0.02613 0.40221 3.92157
3 3CV9 VDX 0.01951 0.40052 3.92157
4 1XVB BHL 0.01793 0.41215 13.0719
5 3RDE OYP 0.01066 0.40421 13.7255
6 2EVL GAL SPH EIC 0.04833 0.40042 16.3399
7 4X6F 3XU 0.02973 0.40139 29.5238
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