Receptor
PDB id Resolution Class Description Source Keywords
3EM0 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ZEBRAFISH ILEAL BILE ACID-BINDIN PROTEI COMPLEXED WITH CHOLIC ACID (CRYSTAL FORM B). DANIO RERIO ILEAL BILE ACID-BINDING PROTEIN ZEBRAFISH (DANIO RERIO) CHACID LIPID-BINDING TRANSPORT LIPID BINDING PROTEIN
Ref.: THE X-RAY STRUCTURE OF ZEBRAFISH (DANIO RERIO) ILEA ACID-BINDING PROTEIN REVEALS THE PRESENCE OF BINDIN ON THE SURFACE OF THE PROTEIN MOLECULE. J.MOL.BIOL. V. 385 99 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:150;
A:151;
A:152;
A:153;
B:150;
B:151;
B:152;
B:153;
B:500;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
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
3EM0 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ZEBRAFISH ILEAL BILE ACID-BINDIN PROTEI COMPLEXED WITH CHOLIC ACID (CRYSTAL FORM B). DANIO RERIO ILEAL BILE ACID-BINDING PROTEIN ZEBRAFISH (DANIO RERIO) CHACID LIPID-BINDING TRANSPORT LIPID BINDING PROTEIN
Ref.: THE X-RAY STRUCTURE OF ZEBRAFISH (DANIO RERIO) ILEA ACID-BINDING PROTEIN REVEALS THE PRESENCE OF BINDIN ON THE SURFACE OF THE PROTEIN MOLECULE. J.MOL.BIOL. V. 385 99 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
2 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
2 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
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 : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3em0.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3em0.bio2) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3em0.bio2) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3em0.bio2) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: 30
This union binding pocket(no: 5) in the query (biounit: 3em0.bio2) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IEN GDP 0.007148 0.43992 None
2 1TT8 PHB 0.006441 0.41709 None
3 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.03201 0.40438 None
4 3KYG 5GP 5GP 0.008879 0.42836 2.17391
5 5LFV SIA GAL NAG 0.009018 0.45355 2.89855
6 1JL0 PUT 0.007471 0.45255 2.89855
7 1I7M PUT 0.01351 0.42869 2.89855
8 3SK2 GRI 0.0485 0.41709 3.0303
9 2AZ5 307 0.007429 0.43549 3.62319
10 4DS0 A2G GAL NAG FUC 0.02093 0.44062 4.34783
11 3UEC ALA ARG TPO LYS 0.03998 0.42165 4.34783
12 1ZOY UQ1 0.009146 0.45996 5.07246
13 4XMF HSM 0.00586 0.44137 5.7971
14 3I7V B4P 0.01247 0.43014 5.97015
15 2HKA C3S 0.01267 0.42096 6.15385
16 1OFL NGK GCD 0.007435 0.45743 6.52174
17 4KBA 1QM 0.01192 0.44449 6.52174
18 3ZJX BOG 0.01821 0.44149 6.52174
19 2VWA PTY 0.01837 0.44657 6.93069
20 4LH7 NMN 0.0356 0.42456 7.24638
21 2BCG GER 0.04815 0.4112 7.97101
22 5V4R MGT 0.01948 0.4399 9.42029
23 1RYD GLC 0.01358 0.44989 10.1449
24 4Q3F TLA 0.0452 0.42865 10.2564
25 2VDF OCT 0.003664 0.46565 11.5942
26 4IAW LIZ 0.01134 0.44138 12.3188
27 3NKS ACJ 0.03647 0.40449 12.3188
28 1XL8 152 0.01805 0.44018 13.7681
29 3QSB 743 0.01954 0.42876 13.7681
30 2G30 ALA ALA PHE 0.001527 0.46133 15.2174
Pocket No.: 6; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3em0.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3em0.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: 22
This union binding pocket(no: 8) in the query (biounit: 3em0.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IA9 ANP 0.01138 0.41891 None
2 4CQK PIO 0.04438 0.41438 None
3 1KDK DHT 0.008924 0.41475 1.44928
4 1GEG GLC 0.01691 0.40915 1.44928
5 4MPO AMP 0.02491 0.43445 2.89855
6 3RV5 DXC 0.003546 0.40825 3.37079
7 3GXO MQA 0.03722 0.41345 4.34783
8 4U0W 16G 0.01927 0.41111 5.07246
9 3AJH BL3 0.02192 0.40541 5.7971
10 4BG4 ADP 0.01312 0.41919 6.52174
11 3T4L ZEA 0.004216 0.44293 7.24638
12 3KYF 5GP 5GP 0.03792 0.40937 7.24638
13 2GC0 PAN 0.01013 0.42461 8.69565
14 5MRH Q9Z 0.01786 0.43076 9.42029
15 3B6R ADP 0.02079 0.41266 9.42029
16 2CDO GAL AAL GAL AAL GAL AAL 0.01709 0.44444 10.1449
17 4L4V 1VY 0.0223 0.41115 10.1449
18 1DZK PRZ 0.02872 0.40887 10.1449
19 4FFG 0U8 0.02235 0.42968 13.0435
20 4RF7 ARG 0.006382 0.42124 13.0435
21 1OF4 BMA BMA BMA BMA BMA 0.03993 0.41692 13.7681
22 4H6B 10X 0.04 0.40474 18.1159
Pocket No.: 9; Query (leader) PDB : 3EM0; Ligand: CHD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3em0.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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