Receptor
PDB id Resolution Class Description Source Keywords
2QO5 1.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE CYSTEINE 91 THREONINE MUTANT OF ZEBRAFISH LIVER BILE ACID-BINDING PROTEIN COMPLEXED WITH C HOLIC ACID DANIO RERIO LIVER BILE ACID-BINDING PROTEIN BABP FATTY ACID-BINDING PROTEIN FABP LIVER (BASIC) FATTY ACID-BINDING PROTEIN CHOLIC ACID CHOLATE BILE ACID C91T MUTANT LIPID-BINDINGTRANSPORT LIPID BINDING PROTEIN
Ref.: A SINGLE AMINO ACID MUTATION IN ZEBRAFISH (DANIO RERIO) LIVER BILE ACID-BINDING PROTEIN CAN CHANGE THE STOICHIOMETRY OF LIGAND BINDING. J.BIOL.CHEM. V. 282 31008 2007
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...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QO4 1.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ZEBRAFISH LIVER BILE ACID-BINDING PROTE COMPLEXED WITH CHOLIC ACID DANIO RERIO LIVER BILE ACID-BINDING PROTEIN BABP FATTY ACID-BINDING PRFABP LIVER (BASIC) FATTY ACID-BINDING PROTEIN CHOLIC ACIDCHOLATE BILE ACID LIPID-BINDING TRANSPORT LIPID BINDING
Ref.: A SINGLE AMINO ACID MUTATION IN ZEBRAFISH (DANIO RE LIVER BILE ACID-BINDING PROTEIN CAN CHANGE THE STOI OF LIGAND BINDING. J.BIOL.CHEM. V. 282 31008 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 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....
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 : 2QO4; Ligand: CHD; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 2qo4.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HN1 TYD 0.008024 0.43068 None
2 3JZ0 CLY 0.009936 0.42737 None
3 1N5S ADL 0.007091 0.42126 None
4 3AGC RCC 0.0007998 0.41914 None
5 3UUA 0CZ 0.009658 0.41861 None
6 4JH6 FCN 0.02682 0.40797 None
7 4URG C2E 0.03885 0.40698 None
8 4X5S AZM 0.03723 0.40325 None
9 2VWA PTY 0.02223 0.41689 2.9703
10 3BRN SRO 0.009593 0.43878 3.1746
11 2V57 PRL 0.03404 0.41325 3.1746
12 4COQ SAN 0.03901 0.40094 3.1746
13 3QRC SCR 0.003023 0.44259 3.96825
14 3RGA LSB 0.008954 0.41649 3.96825
15 3WDX BGC BGC GLC 0.005924 0.41437 3.96825
16 2GWH PCI 0.02226 0.40827 3.96825
17 4POS NAG SIA GAL 0.0289 0.4025 3.96825
18 1Z6K OAA 0.03576 0.4011 3.96825
19 1DZT ATY 0.01615 0.42431 4.7619
20 5CJF 520 0.02352 0.40338 4.7619
21 1ZOY UQ1 0.02679 0.40962 5.55556
22 4CFS HQD 0.02724 0.40022 5.55556
23 1O6U PLM 0.007293 0.42069 6.34921
24 3BF8 MLA 0.02 0.41326 6.34921
25 4CJN QNZ 0.03039 0.40947 6.34921
26 4PBG BGP 0.02537 0.40923 7.14286
27 3MTX PGT 0.004096 0.40081 7.93651
28 2OVD DAO 0.03389 0.40607 8.73016
29 3VMG 9CA 0.01364 0.41511 9.56522
30 1I7E IBS 0.01772 0.42395 10.3175
31 2OVW CBI 0.02019 0.41866 11.1111
32 4W9N TCL 0.03463 0.40611 11.1111
33 4UBS DIF 0.03452 0.40637 11.9048
34 5UC9 MYR 0.0183 0.41662 13.4921
35 1A05 IPM 0.01464 0.42693 14.2857
36 4A7W GTP 0.02264 0.42649 14.2857
37 2AGC DAO 0.01153 0.42701 15.0794
38 3ZGJ RMN 0.02256 0.41608 15.0794
39 3FAL REA 0.0186 0.41222 15.873
40 2AXR ABL 0.01731 0.42571 16.6667
41 2R0D 4IP 0.04117 0.40207 16.6667
42 2VFT SOR 0.003908 0.44641 20.6349
43 2HZQ STR 0.006073 0.44941 23.0159
44 4YVN EBS 0.03178 0.4089 25.3968
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