Receptor
PDB id Resolution Class Description Source Keywords
1FCY 1.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARBETA/GAMMA- S ELECTIVE RETINOID CD564 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
564 A:450;
Valid;
none;
Kd = 3 nM
386.483 C26 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 (131)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
3 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
4 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
5 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
6 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
7 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
8 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
9 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
10 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
11 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
12 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
13 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
14 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
15 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
16 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
17 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
18 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
19 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
25 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
26 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
27 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
28 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
29 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
30 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
31 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
32 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
33 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
34 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
37 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
38 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
39 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
40 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
41 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
42 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
44 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
45 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
46 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
47 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
48 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
49 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
50 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
51 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
52 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
53 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
54 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
55 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
56 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
57 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
58 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
59 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
60 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
61 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
62 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
63 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
64 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
65 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
66 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
67 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
68 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
69 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
70 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
71 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
72 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
73 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
74 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
75 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
76 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
77 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
78 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
79 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
80 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
81 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
82 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
83 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
84 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
85 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
86 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
87 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
88 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
89 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
90 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
91 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
92 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
93 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
94 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
95 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
96 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
97 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
98 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
99 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
100 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
101 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
102 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
103 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
104 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
105 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
106 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
107 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
108 2PIN - LEG C15 H20 O CCCCCCc1cc....
109 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
110 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
111 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
112 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
114 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
115 3CS4 - COV C28 H44 O4 C[C@]12CCC....
116 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
117 3M7R - VDX C27 H44 O3 C[C@H](CCC....
118 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
119 3TKC - FMV C28 H40 O4 C[C@H](c1c....
120 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
121 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
122 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
123 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
124 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
125 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
126 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
127 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
128 2LBD - REA C20 H28 O2 CC1=C(C(CC....
129 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
130 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
131 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 564; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 564 1 1
2 254 0.65625 0.657895
3 184 0.542857 0.928571
4 TTB 0.470588 0.8
5 EQN 0.457143 0.702703
6 156 0.457143 0.964286
7 NDD 0.45098 0.607143
8 UV8 0.44 0.685714
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
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