Receptor
PDB id Resolution Class Description Source Keywords
1FCZ 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID B MS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR. J.MOL.BIOL. V. 302 155 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
156 A:450;
Valid;
none;
Kd = 0.6 nM
362.461 C24 H26 O3 CC1(C...
LMU A:451;
Invalid;
none;
submit data
510.615 C24 H46 O11 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FCZ 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID B MS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR. J.MOL.BIOL. V. 302 155 2000
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - REA C20 H28 O2 CC1=C(C(CC....
7 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - REA C20 H28 O2 CC1=C(C(CC....
7 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
9 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
10 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
11 2LBD - REA C20 H28 O2 CC1=C(C(CC....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
5 3LBD - REA C20 H28 O2 CC1=C(C(CC....
6 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 156; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 156 1 1
2 TTB 0.587302 0.833333
3 EQN 0.5 0.684211
4 564 0.457143 0.964286
5 254 0.452055 0.641026
6 UV8 0.44 0.714286
7 R13 0.426667 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FCZ; Ligand: 156; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 1fcz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P2H MTA 0.01549 0.41108 1.49254
2 4NAT ADP 0.04132 0.40285 1.875
3 1H0A I3P 0.0261 0.41169 1.89873
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03264 0.40759 2.12766
5 4RW3 DKA 0.002691 0.47509 2.55319
6 1TV5 N8E 0.008597 0.43115 2.55319
7 4RW3 TDA 0.03046 0.42279 2.55319
8 4RW3 SHV 0.01857 0.41587 2.55319
9 3GUZ PAF 0.0125 0.42163 2.84091
10 2WTN FER 0.003215 0.448 2.97872
11 4CB5 93G 0.009934 0.41474 2.99401
12 3AQT RCO 0.01041 0.43086 3.26531
13 4XNV BUR 0.01549 0.41503 3.40426
14 3HYW DCQ 0.0304 0.40085 3.40426
15 4MRP GSH 0.005796 0.44165 3.82979
16 5LX9 OLB 0.006244 0.42037 3.82979
17 1AUA BOG 0.03061 0.40235 4.68085
18 4URG C2E 0.0176 0.41555 4.79042
19 3KO0 TFP 0.03479 0.40319 4.9505
20 5D3U TRP 0.005912 0.4396 5.10638
21 1NF8 BOG 0.003062 0.46416 5.31401
22 2QJY UQ2 0.01486 0.41878 5.88235
23 2QCX PF1 0.01776 0.41603 5.95745
24 2Q8H TF4 0.02209 0.42313 6.38298
25 3GXO MQA 0.02412 0.40364 6.77507
26 2WKQ FMN 0.01005 0.40021 6.80851
27 5UC9 MYR 0.01958 0.40825 7.07965
28 5LWY OLB 0.0004076 0.41019 7.56302
29 5EFW FMN 0.006083 0.40983 7.58621
30 4K7O EKZ 0.02624 0.40967 7.7381
31 1GJW GLC 0.01909 0.42352 8.08511
32 3TDC 0EU 0.001725 0.4849 9.3617
33 1XVB 3BR 0.002006 0.4531 9.3617
34 4UCC ZKW 0.04827 0.40245 9.87124
35 3UP3 XCA 0.002195 0.41529 10.6383
36 1A05 IPM 0.005249 0.44512 11.0638
37 2V0U FMN 0.008037 0.4045 12.3288
38 2CB8 MYA 0.02462 0.41082 13.7931
39 1M2Z DEX 0.000009658 0.52696 16.1702
40 4P6W MOF 0.00003752 0.49163 16.1702
41 4P6X HCY 0.00002422 0.47985 16.1702
42 4LSJ LSJ 0.00003728 0.47753 16.1702
43 3RY9 1CA 0.0002417 0.47624 16.1702
44 1M2Z BOG 0.003561 0.47597 16.1702
45 5G5W R8C 0.0000293 0.47152 16.1702
46 3BQD DAY 0.00005713 0.47046 16.1702
47 1NHZ 486 0.0003234 0.44426 16.1702
48 4E2J MOF 0.00002338 0.50013 16.5957
49 3GN8 DEX 0.00005452 0.49463 16.5957
50 5UFS 1TA 0.00008993 0.47594 16.5957
51 2Q1H AS4 0.0003114 0.43272 17.0213
52 2AX9 BHM 0.001213 0.44664 18.2979
53 3V49 PK0 0.0007794 0.43532 18.2979
54 5OCA 9QZ 0.01015 0.43486 21.8487
55 1Y75 NAG 0.01427 0.41524 22.0339
56 4OAR 2S0 0.000001826 0.55808 22.1277
57 1SR7 MOF 0.00002614 0.50667 22.1277
58 5DEY 59T 0.02079 0.40143 22.5532
59 2A3I C0R 0.00004513 0.47494 23.8298
60 5HCV 60R 0.0005623 0.45103 23.8298
61 5L7G 6QE 0.00003231 0.48496 24.2553
62 4UDB CV7 0.00006182 0.47161 24.2553
63 4J26 EST 0.000009236 0.56038 39.5745
64 3BEJ MUF 0.00001021 0.50463 39.5745
65 3DCT 064 0.00002244 0.49815 39.5745
66 2I0G I0G 0.0007235 0.46565 39.5745
67 3OLL EST 0.00002042 0.46488 39.5745
68 4J24 EST 0.00001246 0.46201 39.5745
69 1YYE 196 0.00003512 0.452 39.5745
70 1U3R 338 0.00008378 0.44948 39.5745
71 2YJD YJD 0.00009532 0.44083 39.5745
72 5IXK 6EW 0.001991 0.42739 39.9123
73 3OKI OKI 0.003208 0.41847 39.9142
74 1M13 HYF 0.0001657 0.47301 40.4255
75 4ZOM 4Q3 0.002106 0.45915 40.4444
76 5ICK FEZ 0.00005755 0.49878 40.6114
77 3RUU 37G 0.00001007 0.48306 40.6114
78 3KDU NKS 0.000926 0.45901 41.2766
79 2P54 735 0.001326 0.41315 41.2766
80 3ET1 ET1 0.0009181 0.41217 41.2766
81 3SP6 IL2 0.001212 0.4083 41.2766
82 1RDT L79 0.00009098 0.48506 41.7021
83 3FUR Z12 0.0004122 0.47249 41.7021
84 3G9E RO7 0.0003648 0.46151 41.7021
85 1RDT 570 0.00111 0.42201 41.7021
86 5TWO 7MV 0.001007 0.41584 41.7021
87 3H0A 9RA 0.0002542 0.43382 42.1053
88 4MGA 27L 0.000006568 0.59824 42.5532
89 4MGD 27N 0.00000683 0.5593 42.5532
90 3UUA 0CZ 0.00003392 0.54026 42.5532
91 4MG8 27J 0.00002652 0.53167 42.5532
92 4MG7 27H 0.00000274 0.50021 42.5532
93 3UU7 2OH 0.0004362 0.49825 42.5532
94 4MGB XDH 0.000004058 0.49721 42.5532
95 3UUD EST 0.00001054 0.47116 42.5532
96 5HYR EST 0.00001185 0.46866 42.5532
97 5DX3 EST 0.000007368 0.4677 42.5532
98 5DXE EST 0.00001828 0.46252 42.5532
99 5DXG EST 0.00001249 0.46227 42.5532
100 4MG9 27K 0.000004186 0.45029 42.5532
101 4TUZ 36J 0.00007221 0.42728 42.5532
102 4TV1 36M 0.00003195 0.42354 42.5532
103 1XIU REA 0.00008085 0.49757 42.6087
104 4OIV XX9 0.004983 0.41904 43.3628
105 2R40 20E 0.0001521 0.45653 44.6809
106 3VRV YSD 0.00008829 0.50411 46.1255
107 4DK7 0KS 0.000003054 0.55479 46.383
108 3IPQ 965 0.00000004801 0.54897 46.8085
109 3FAL LO2 0.0000000723 0.53537 47.234
110 3FAL REA 0.0001181 0.50124 47.234
111 5LGA 6VH 0.0000756 0.49193 47.6596
112 5E7V M7E 0.0001261 0.47476 47.6596
113 4Q0A 4OA 0.000718 0.45064 47.6596
114 3L0E G58 0.00000005429 0.60997 48.0851
115 3KFC 61X 0.0000001774 0.51798 48.0851
116 1N46 PFA 0.00006606 0.48098 48.5106
117 4S15 4D8 0.002127 0.42257 49.3617
118 5APJ 76E 0.003055 0.41715 49.3617
119 5NTW 98N 0.005724 0.40711 49.7872
Feedback