Receptor
PDB id Resolution Class Description Source Keywords
1FDQ 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN BRAIN FATTY ACID BINDING PROTEIN HOMO SAPIENS OMEGA-3 N-3 LONG CHAIN POLY UNSATURATED FATTY ACID LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE AND THERMODYNAMIC ANALYSIS OF HUMAN BRAIN FATTY ACID-BINDING PROTEIN. J.BIOL.CHEM. V. 275 27045 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXA A:133;
B:633;
Valid;
Valid;
none;
none;
Kd = 53.4 nM
328.488 C22 H32 O2 CCC=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FDQ 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN BRAIN FATTY ACID BINDING PROTEIN HOMO SAPIENS OMEGA-3 N-3 LONG CHAIN POLY UNSATURATED FATTY ACID LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE AND THERMODYNAMIC ANALYSIS OF HUMAN BRAIN FATTY ACID-BINDING PROTEIN. J.BIOL.CHEM. V. 275 27045 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
2 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=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: HXA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HXA 1 1
2 EPA 0.666667 0.9
3 LNL 0.590909 0.857143
4 ACD 0.466667 0.782609
5 EIC 0.416667 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FDQ; Ligand: HXA; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 1fdq.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OVD DAO 0.0001183 0.53934 None
2 2CDP GAL AAL GAL AAL GAL AAL 0.005818 0.43625 None
3 3M3E GAL A2G NPO 0.01064 0.43441 None
4 3VV1 GAL FUC 0.009378 0.43221 None
5 4JH6 FCN 0.009304 0.4305 None
6 5K21 6QF 0.01881 0.41069 None
7 1JAY F42 0.0225 0.40677 None
8 4CQK PIO 0.0347 0.40618 None
9 4BPZ GLC BGC BGC 0.02767 0.40603 None
10 2GL0 ADN 0.03967 0.40172 None
11 2B1Q TRE 0.005323 0.44802 2.29008
12 1QPR PHT 0.01018 0.43778 2.29008
13 4GJY OGA 0.02136 0.42153 2.29008
14 1NKI PPF 0.01796 0.42009 2.29008
15 4H6B 10Y 0.02385 0.40937 3.05344
16 4H6B 10X 0.02522 0.40063 3.05344
17 1K4M CIT 0.04 0.40413 3.81679
18 5JSP DQY 0.01642 0.42485 4.58015
19 1U6R IOM 0.02038 0.42101 4.58015
20 1L7P SEP 0.01888 0.41463 4.58015
21 3RGA LSB 0.01416 0.40581 4.58015
22 1DDU DDU 0.02983 0.40433 4.58015
23 4URG C2E 0.04135 0.40211 4.58015
24 2E40 LGC 0.04429 0.40004 4.58015
25 3BP1 GUN 0.01433 0.43761 5.34351
26 2FCU AKG 0.01367 0.42864 5.34351
27 4IMO PWZ 0.02142 0.41561 5.34351
28 5D8U 0N8 0.02233 0.40693 5.34351
29 3KP6 SAL 0.00886 0.4465 6.10687
30 2AGC DAO 0.006916 0.43714 6.10687
31 1SQI 869 0.00547 0.42518 6.10687
32 4O4Z N2O 0.02462 0.41586 6.10687
33 4OVZ P85 0.03162 0.41369 6.10687
34 1N4K I3P 0.01219 0.43317 6.87023
35 4IAW LIZ 0.01921 0.41023 6.87023
36 4FUS CBI 0.03292 0.40726 6.87023
37 5L7V GNL 0.03874 0.40228 6.87023
38 1F52 ADP 0.02387 0.40181 6.87023
39 5NBW 8SK 0.02001 0.4056 7.63359
40 3FAL REA 0.025 0.40445 7.63359
41 2W9S TOP 0.04387 0.40006 7.63359
42 5FXD H7Y 0.00495 0.42722 8.39695
43 5TFZ 7BC 0.01907 0.41441 8.39695
44 3LJU IP9 0.02358 0.41897 9.16031
45 2JIG PD2 0.03415 0.40126 9.16031
46 3A51 VDY 0.02511 0.40073 9.16031
47 1SQK LAR 0.02024 0.40909 9.92366
48 4JGT PYR 0.02946 0.40113 10.687
49 1O6U PLM 0.007692 0.42202 11.4504
50 4UEC MGT 0.02399 0.41812 11.4504
51 5T48 MGP 0.03125 0.40961 11.4504
52 4C1M NIH 0.0302 0.40246 11.4504
53 1VRP IOM 0.02371 0.41716 12.9771
54 4ZU4 4TG 0.005888 0.41647 12.9771
55 4MZU TYD 0.03558 0.40365 12.9771
56 3OQJ 3CX 0.03849 0.40242 13.7405
57 3RE4 TO1 0.02979 0.40059 13.7405
58 3PUR 2HG 0.01767 0.42339 15.2672
59 1I82 BGC BGC 0.02114 0.41923 16.0305
60 1DZK PRZ 0.01051 0.41188 16.0305
61 2QL9 CIT 0.02862 0.40258 16.7939
62 1N5S ADL 0.01283 0.40782 16.9643
63 1LFO OLA 0.004204 0.42304 45.3125
64 5XNA SHV 0.00000475 0.62177 48.0916
Pocket No.: 2; Query (leader) PDB : 1FDQ; Ligand: HXA; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 1fdq.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SI2 PBD 0.009563 0.41708 None
2 1X8D RNS 0.02389 0.40945 1.92308
3 3KFF XBT 0.01464 0.42061 2.29008
4 3KFF ZBT 0.01464 0.42061 2.29008
5 4QM9 CYS 0.0268 0.40622 2.29008
6 5LUB 3Y7 0.03626 0.40342 3.05344
7 3AVR OGA 0.01209 0.42794 4.58015
8 3ZDS HQ9 0.0348 0.40287 4.58015
9 3PGU OLA 0.02326 0.40198 4.58015
10 5EPQ OLA 0.009899 0.40882 5.34351
11 2XEM SSV 0.01767 0.40794 5.34351
12 4EE7 PIS 0.005923 0.44273 6.10687
13 4OR7 25U 0.01004 0.42015 6.10687
14 4WOE ADP 0.01708 0.41889 6.10687
15 2QX0 PH2 0.03529 0.40777 6.10687
16 3K3K A8S 0.007516 0.40409 6.10687
17 1I06 TZL 0.01248 0.42425 6.11111
18 3W21 AKG 0.02084 0.41409 6.87023
19 2R5V HHH 0.01681 0.40519 7.63359
20 4UWH JXM 0.01746 0.40079 7.63359
21 4GLW NMN 0.006881 0.45871 8.39695
22 1I7A FLC 0.006677 0.40547 9.90991
23 5TVM PUT 0.0196 0.41831 10.687
24 1OBD AMP 0.04555 0.4075 10.687
25 3I4X DST 0.02823 0.40158 10.687
26 1Q6I FK5 0.02243 0.4067 12.2137
27 2UXR ICT 0.03265 0.4023 12.2137
28 5KDX GAL TNR 0.00924 0.43289 13.7405
29 2HAW 2PN 0.04014 0.40006 15.2672
30 3ML5 AZM 0.03582 0.40202 16.0305
31 3BRN SRO 0.02314 0.41299 30.5344
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