Receptor
PDB id Resolution Class Description Source Keywords
3OKI 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN FXR IN COMPLEX WITH (2S)-2-[2-(4- CHLOROPHENYL)-1H-BENZIMIDAZOL-1-YL]-N,2-DICYCLOHEXYLETHANAM HOMO SAPIENS NUCLEAR RECEPTOR CHOLESTEROL BILE ACID DNA-BINDING NUCLERECEPTOR TRANSCRIPTION LIGAND BINDING DOMAIN TRANSCRIPTIOREGULATION COACTIVATOR FXR ALTERNATIVE SPLICING HORMONE
Ref.: DISCOVERY OF NOVEL AND ORALLY ACTIVE FXR AGONISTS F POTENTIAL TREATMENT OF DYSLIPIDEMIA & DIABETES BIOORG.MED.CHEM.LETT. V. 21 191 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OKI A:2;
C:1;
Valid;
Valid;
none;
none;
ic50 = 0.07 uM
450.015 C27 H32 Cl N3 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OKI 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN FXR IN COMPLEX WITH (2S)-2-[2-(4- CHLOROPHENYL)-1H-BENZIMIDAZOL-1-YL]-N,2-DICYCLOHEXYLETHANAM HOMO SAPIENS NUCLEAR RECEPTOR CHOLESTEROL BILE ACID DNA-BINDING NUCLERECEPTOR TRANSCRIPTION LIGAND BINDING DOMAIN TRANSCRIPTIOREGULATION COACTIVATOR FXR ALTERNATIVE SPLICING HORMONE
Ref.: DISCOVERY OF NOVEL AND ORALLY ACTIVE FXR AGONISTS F POTENTIAL TREATMENT OF DYSLIPIDEMIA & DIABETES BIOORG.MED.CHEM.LETT. V. 21 191 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
7 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
7 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
8 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OKI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OKI 1 1
2 OKH 0.717647 0.87931
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OKI; Ligand: OKI; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 3oki.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUQ AJD 0.003675 0.42891 None
2 3E3U NVC 0.01036 0.4284 None
3 3JUQ AKD 0.003942 0.42449 None
4 1FK5 OLA 0.0131 0.40451 None
5 1G27 BB1 0.02433 0.40058 1.78571
6 1XM4 PIL 0.008172 0.43749 2.14592
7 3W54 RNB 0.02406 0.40376 3.00429
8 2B96 ANN 0.006739 0.4203 4.06504
9 1LQY BB2 0.02766 0.40083 4.34783
10 4B1X LAB 0.04653 0.40558 5.15021
11 5LX9 OLB 0.001492 0.47025 6.00858
12 2VWA PTY 0.01357 0.43924 7.92079
13 1TV5 N8E 0.001125 0.49795 9.01288
14 1TMX HGX 0.004952 0.42632 9.87124
15 4DXD 9PC 0.01839 0.40341 10.3004
16 5L2J 6UL 0.004836 0.40328 12.2449
17 4I67 G G G RPC 0.006881 0.44559 12.6437
18 3RY9 1CA 0.0001521 0.50861 29.6137
19 5L7G 6QE 0.00002829 0.40367 30.9013
20 1JGS SAL 0.03464 0.40694 35.7143
21 4ZOM 4Q3 0.001226 0.42995 36.8889
22 2NPA MMB 0.0009966 0.4576 37.3391
23 3KDU NKS 0.0005045 0.42706 37.3391
24 3GZ9 D32 0.000028 0.46539 37.7682
25 2QE4 JJ3 0.0009371 0.42041 38.1974
26 3FUR Z12 0.00002572 0.47007 40.3433
27 2P4Y C03 0.00004531 0.46599 40.3433
28 3G9E RO7 0.000009862 0.4579 40.3433
29 1FM9 570 0.0002411 0.40299 40.3433
30 3UU7 2OH 0.001461 0.49175 40.7725
31 1DB1 VDX 0.0001009 0.42418 43.7768
32 5AAV GW5 0.0008687 0.42422 44.206
33 3VRV YSD 0.000009452 0.48767 45.0644
34 5LGA 6VH 0.00009282 0.43144 45.0644
35 5E7V M7E 0.00006446 0.42231 45.0644
36 2O4J VD4 0.0001576 0.40468 45.0644
37 3KFC 61X 0.00001893 0.44605 47.2103
38 3IPQ 965 0.00001955 0.43942 47.6395
39 3FAL LO2 0.00001963 0.44561 48.0687
Pocket No.: 2; Query (leader) PDB : 3OKI; Ligand: OKI; Similar sites found: 71
This union binding pocket(no: 2) in the query (biounit: 3oki.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.004148 0.41981 None
2 5B4B LP5 0.008526 0.40868 2.14592
3 3LDW ZOL 0.01398 0.40033 2.14592
4 5AZC PGT 0.01893 0.42596 2.33333
5 3D9F FAD 0.01586 0.41562 3.00429
6 3D9F N6C 0.01586 0.41562 3.00429
7 2OBD PCW 0.006352 0.41435 3.00429
8 5D3U TRP 0.01169 0.41925 3.43348
9 3E85 BSU 0.01702 0.404 3.79747
10 1J78 OLA 0.02868 0.41663 4.29185
11 1J78 VDY 0.02285 0.40009 4.29185
12 1EWF PC1 0.009837 0.41592 5.15021
13 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01515 0.40219 5.15021
14 1PZO CBT 0.01834 0.40251 6.43777
15 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.03017 0.40942 6.86695
16 3G08 FEE 0.01134 0.42328 7.01754
17 3L9R L9R 0.01221 0.40531 7.14286
18 3LN0 52B 0.02199 0.40737 7.29614
19 5CSD ACD 0.01566 0.40261 7.54717
20 2ALG HP6 0.005027 0.40665 7.6087
21 2ALG DAO 0.005027 0.40665 7.6087
22 3KRR DQX 0.03831 0.40255 8.58369
23 4IAE 1DX 0.01211 0.40431 8.99471
24 4HBM 0Y7 0.02131 0.40227 9.16667
25 4IGH 1EA 0.0281 0.41093 9.44206
26 4IGH ORO 0.0281 0.41093 9.44206
27 4IGH FMN 0.0281 0.41093 9.44206
28 4WT2 3UD 0.01044 0.40215 10.4762
29 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.0063 0.42055 11.1588
30 4OMJ 2TX 0.008342 0.41158 11.1588
31 1OLM VTQ 0.00886 0.40391 11.1588
32 4X6F 3XU 0.01194 0.41106 11.4286
33 4WO4 JLS 0.01106 0.41357 12
34 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.01473 0.41062 12
35 5U98 1KX 0.01297 0.42337 12.1212
36 3HUJ AGH 0.01632 0.4111 12.1212
37 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.01954 0.4049 12.1212
38 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.01569 0.42139 12.2449
39 3RUG DB6 0.01881 0.40821 12.4464
40 5ECP ATP 0.02348 0.40118 13.3047
41 3WHB DCC 0.01481 0.40264 13.9175
42 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.005255 0.4304 15.4506
43 2AX9 BHM 0.01756 0.40434 24.8927
44 3GYT DL4 0.0007341 0.44605 30.4721
45 1PZL MYR 0.001698 0.41481 32.4895
46 5HCV 60R 0.003837 0.4098 33.4764
47 2A3I C0R 0.005867 0.40378 33.4764
48 3FS1 MYR 0.001206 0.41534 33.4783
49 5NTW 98N 0.006054 0.41657 38.6266
50 1FCZ 156 0.003208 0.41847 39.9142
51 2LBD REA 0.003786 0.417 39.9142
52 3B1M KRC 0.002286 0.42123 40.3433
53 2HFP NSI 0.002955 0.42001 40.3433
54 1RDT 570 0.005032 0.41165 40.3433
55 3ET3 ET1 0.005028 0.40482 40.3433
56 4HEE 14R 0.00296 0.41457 40.7725
57 3T03 3T0 0.001457 0.41396 40.7725
58 4MG7 27H 0.002745 0.4066 40.7725
59 4MG8 27J 0.001903 0.40321 40.7725
60 4DM8 REA 0.007036 0.40212 40.7725
61 4J26 EST 0.001021 0.40822 42.8571
62 4J24 EST 0.001151 0.4071 42.8571
63 2YJD YJD 0.002269 0.40436 42.8571
64 1U3R 338 0.003555 0.40229 42.8571
65 2R40 20E 0.003379 0.41914 44.3609
66 1M13 HYF 0.003755 0.42581 44.6352
67 5GIC DLC 0.00574 0.41498 45.0644
68 4Q0A 4OA 0.002743 0.41171 45.0644
69 3KMZ EQO 0.003444 0.42189 48.0687
70 3KMR EQN 0.002584 0.41252 48.0687
71 1DKF OLA 0.002104 0.40049 48.0687
72 2E2R 2OH 0.004326 0.42677 50
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