Receptor
PDB id Resolution Class Description Source Keywords
2FT9 2.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF AXOLOTL (AMBYSTOMA MEXICANUM) LIVER BILE ACID-BINDING PROTEIN BOUND TO CHOLIC ACID AMBYSTOMA MEXICANUM LIVER BILE ACID-BINDING PROTEIN LIVER BASIC FATTY ACID- BINDING PROTEIN AXOLOTL CHOLIC ACID LIPID BINDING PROTEI
Ref.: CRYSTAL STRUCTURE OF AXOLOTL (AMBYSTOMA MEXICANUM) LIVER BILE ACID-BINDING PROTEIN BOUND TO CHOLIC AND OLEIC ACID PROTEINS V. 64 79 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:130;
A:131;
Valid;
Valid;
none;
none;
submit data
408.571 C24 H40 O5 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FTB 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF AXOLOTL (AMBYSTOMA MEXICANUM) LIVER BILE ACID-BINDING PROTEIN BOUND TO OLEIC ACID AMBYSTOMA MEXICANUM LIVER BILE ACID-BINDING PROTEIN LIVER BASIC FATTY ACID- BINDING PROTEIN AXOLOTL OLEIC ACID BABP LB-FABP LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF AXOLOTL (AMBYSTOMA MEXICANUM) LIVER BILE ACID-BINDING PROTEIN BOUND TO CHOLIC AND OLEIC ACID PROTEINS V. 64 79 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
2 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
2 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
3 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
4 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
5 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
6 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
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: CHD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CHD 1 1
2 GCH 0.785714 0.714286
3 DXC 0.609195 1
4 JN3 0.6 1
5 4OA 0.478261 0.972222
6 CHO 0.474747 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FTB; Ligand: OLA; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 2ftb.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H0A I3P 0.02032 0.42528 None
2 3KFF XBT 0.02314 0.4212 None
3 4UCC ZKW 0.04366 0.40178 None
4 4J8T DOG 0.03319 0.40152 None
5 5OO5 UUA 0.01927 0.40656 2.41935
6 5C79 PBU 0.0431 0.41038 4
7 5D3X 4IP 0.04274 0.4075 4
8 5GNX BGC 0.04853 0.40491 4
9 4U0W 16G 0.00431 0.43397 4.8
10 2YIP YIO 0.01135 0.42472 4.8
11 2CDO GAL AAL GAL AAL GAL AAL 0.0342 0.42259 4.8
12 4XOE KGM 0.02568 0.42027 4.8
13 5CJF 520 0.02846 0.40491 4.8
14 5EZ1 ICB 0.007236 0.43558 5.6
15 4RW3 PLM 0.03682 0.41967 5.6
16 4HK8 XYP XYP XYP XYP XYP XYP 0.005387 0.41614 5.6
17 5C3R AKG 0.01885 0.40383 5.6
18 5C3R HMU 0.01885 0.40383 5.6
19 4Q3F TLA 0.02522 0.43098 5.98291
20 5AAN XOC 0.01611 0.43116 6.4
21 1GP6 DH2 0.005267 0.41072 6.4
22 3WDX BGC BGC GLC 0.01195 0.40686 6.4
23 2Y2B AH0 0.04472 0.40436 6.4
24 5NGL NOJ BGC 0.04088 0.40388 6.4
25 5D9G GLU ASN LEU TYR PHE GLN 0.02876 0.41202 7.2
26 1KDK DHT 0.01084 0.40294 7.2
27 5CX8 TG6 0.0201 0.42371 8
28 4IE6 UN9 0.00286 0.41327 8
29 4Y3O OGA 0.04836 0.4017 8
30 5KEW 6SB 0.02698 0.41856 8.51064
31 5EWK P34 0.02193 0.42294 9.6
32 4KBA 1QM 0.04306 0.40267 11.2
33 3RV5 DXC 0.0003513 0.52646 11.236
34 4BQY FNT 0.01137 0.40784 12.8
35 4D5B ACX 0.01001 0.40732 13.6
36 1JL0 PUT 0.001055 0.47704 17.6
37 5KOD IAC 0.04755 0.40655 17.6
38 5AIG VPR 0.04409 0.40212 18.4
39 4JH6 FCN 0.002949 0.46411 19.2
40 1H4H XYP XYS XYP 0.02449 0.40152 19.2
41 1Z03 OCH 0.03835 0.40924 20
42 1ZOY UQ1 0.0156 0.43453 28
43 5XNA SHV 0.0008295 0.50018 49.6
Feedback