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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:130;
Valid;
none;
submit data
408.571 C24 H40 O5 C[C@H...
GOL A:145;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPA A:140;
A:141;
A:142;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
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 510 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 391 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 (113)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 5L8O - CHD C24 H40 O5 C[C@H](CCC....
22 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
23 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
24 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
25 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
26 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
27 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
28 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
29 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
30 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
31 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
32 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
33 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
34 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
35 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
36 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
37 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
38 2G78 - REA C20 H28 O2 CC1=C(C(CC....
39 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
40 1CBS - REA C20 H28 O2 CC1=C(C(CC....
41 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
42 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
43 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
44 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
45 2G7B - AZE C20 H30 CC=C(/C)C=....
46 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
47 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
48 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
49 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
50 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
51 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
52 4WBK - STE C18 H36 O2 CCCCCCCCCC....
53 3WVM - STE C18 H36 O2 CCCCCCCCCC....
54 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
55 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
56 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
57 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
58 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
59 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
61 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
62 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
64 3STM - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
68 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
70 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
71 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
72 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
73 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
74 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
76 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
77 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
78 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
79 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
80 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
81 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
82 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
83 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
84 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
85 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
89 1CRB - RTL C20 H30 O CC1=C(C(CC....
90 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
91 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
92 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 2RCT - RTL C20 H30 O CC1=C(C(CC....
94 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
95 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
96 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
97 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
98 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
99 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
100 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
101 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
102 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
103 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
104 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
105 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
106 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
107 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
108 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
109 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
110 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
111 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
112 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
113 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 with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 2qo4.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1RV1 IMZ None
2 1SGJ OAA None
3 1N5S ADL None
4 3UUA 0CZ None
5 3AQT RCO None
6 5DQ8 FLF None
7 3W9R A8S None
8 5XJD 87L None
9 5AMH EF2 None
10 4WGF HX2 None
11 6BU0 IHP None
12 4URG C2E None
13 5JSP DQY None
14 4JH6 FCN None
15 5N8V KZZ None
16 4X5S AZM None
17 1Y9Q MED None
18 4MG9 27K None
19 3KP6 SAL 2.38095
20 4UMJ BFQ 2.38095
21 2RG0 CBI 2.38095
22 3M3E GAL A2G NPO 2.38095
23 2YVE MBT 2.38095
24 2VWA PTY 2.9703
25 3BRN SRO 3.1746
26 5LXB 7A9 3.1746
27 4G7A AZM 3.1746
28 2V57 PRL 3.1746
29 4COQ SAN 3.1746
30 6CB2 OLC 3.96825
31 1FHW I5P 3.96825
32 2GWH PCI 3.96825
33 3QRC SCR 3.96825
34 3OUM TOF 3.96825
35 4POS NAG SIA GAL 3.96825
36 1Z6K OAA 3.96825
37 4M1U A2G MBG 4.7619
38 4ZU4 4TG 4.7619
39 5YIF 8VR 4.7619
40 2P7Q GG6 5.55556
41 5IM3 DTP 5.55556
42 4O4Z N2O 5.55556
43 1ZOY UQ1 5.55556
44 5KO1 6UY 5.55556
45 5Y02 MXN 5.60748
46 1Y75 NAG 5.9322
47 1O6U PLM 6.34921
48 5HCA BGC 6.34921
49 3BF8 MLA 6.34921
50 4TR9 38D 6.34921
51 5UGW GSH 6.34921
52 4CJN QNZ 6.34921
53 6FS8 E4Z 6.34921
54 1B4N GUA 6.34921
55 5C1M OLC 6.4
56 5OCG 9R5 7.14286
57 4F06 PHB 7.14286
58 6FA4 D1W 7.14286
59 5FPN KYD 7.14286
60 2WMC MGP 7.14286
61 1UMZ BGC BGC XYS BGC XYS GAL 7.14286
62 5EY0 GTP 7.14286
63 2HZL PYR 7.14286
64 1SU2 ATP 7.14286
65 4MBY BGC SIA GAL 7.93651
66 4ZU5 THM 7.93651
67 5J32 IPM 8.73016
68 5EO8 TFU 8.73016
69 3RV5 DXC 8.98876
70 1NKI PPF 9.52381
71 3NB0 G6P 9.52381
72 4IAW LIZ 9.52381
73 3VMG 9CA 9.56522
74 2OVW CBI 11.1111
75 4S00 AKR 11.1111
76 1SDW IYT 11.1111
77 5CKS GAL 11.1111
78 4W9N TCL 11.1111
79 4KIL 1R5 11.1111
80 4UBS DIF 11.9048
81 4OGQ 7PH 11.9048
82 1Z0N BCD 12.5
83 5W7B MYR 12.766
84 4YEF 4CQ 13.4831
85 5L6G XYP 13.4921
86 5UC9 MYR 13.4921
87 4A7W GTP 14.2857
88 5X7Q GLC GLC GLC GLC GLC 15.0794
89 2AGC DAO 15.0794
90 3FAL REA 15.873
91 1W0O SIA 15.873
92 3HP9 CF1 16.6667
93 2AXR ABL 16.6667
94 2R09 4IP 16.6667
95 5XQW 8EU 17.4603
96 1H3F TYE 19.0476
97 2VFT SOR 20.6349
98 4RYV ZEA 20.6349
99 2HZQ STR 23.0159
100 2GGX NPJ 23.0159
101 1Z03 OCH 24.6032
102 4YVN EBS 25.3968
103 1ZPD CIT 27.7778
104 5XNA SHV 46.8254
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