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Receptor
PDB id Resolution Class Description Source Keywords
2CBS 2.1 Å NON-ENZYME: TRANSPORT CELLULAR RETINOIC ACID BINDING PROTEIN II IN COMPLEX WITH A SYNTHETIC RETINOIC ACID (RO-13 6307) HOMO SAPIENS RETINOIC-ACID TRANSPORT TRANSPORT PROTEIN
Ref.: STRUCTURES OF CELLULAR RETINOIC ACID BINDING PROTEINS I AND II IN COMPLEX WITH SYNTHETIC RETINOIDS. ACTA CRYSTALLOGR.,SECT.D V. 55 1850 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R13 A:200;
 Valid;
 none;
 Ki = 6 nM
338.483 C23 H30 O2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FR3 1.48 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF CELLULAR RETINOIC ACID BINDING PROTEIN COMPLEX WITH ALL-TRANS-RETINOIC ACID AT 1.48 ANGSTROMS RESO HOMO SAPIENS CRABPII RETINOIC ACID RETINOIDS BETA BARREL HIGH RESOLUTTRANSPORT PROTEIN
Ref.: THE STRUCTURE OF APO-WILD-TYPE CELLULAR RETINOIC AC BINDING PROTEIN II AT 1.4 A AND ITS RELATIONSHIP TO BINDING AND NUCLEAR TRANSLOCATION. J.MOL.BIOL. V. 363 687 2006
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2G78 - REA C20 H28 O2 CC1=C(C(CC....
2 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
3 1CBS - REA C20 H28 O2 CC1=C(C(CC....
4 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
5 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
6 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
7 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
8 2G7B - AZE C20 H30 CC=C(/C)C=....
9 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 2G78 - REA C20 H28 O2 CC1=C(C(CC....
2 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
3 1CBS - REA C20 H28 O2 CC1=C(C(CC....
4 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
5 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
6 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
7 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
8 2G7B - AZE C20 H30 CC=C(/C)C=....
9 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
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: R13; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 R13 1 1
2 TTB 0.521739 0.962963
3 UV8 0.467532 0.8125
4 ARL 0.463768 0.730769
5 156 0.426667 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FR3; Ligand: REA; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 2fr3.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 2YLD CMO None
3 5DG2 GAL GLC None
4 5ZZO FLC None
5 2VWA PTY None
6 4NPL AKG None
7 4I90 CHT 2.18978
8 5C1M OLC 2.91971
9 4G86 BNT 2.91971
10 3QRC SCR 2.91971
11 3EYK EYK 2.91971
12 3B6C SDN 2.91971
13 6FOF LAT 2.91971
14 1RV1 IMZ 3.52941
15 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.64964
16 3QVV 3QV 4.37956
17 3WUD GLC GAL 4.41176
18 1A78 TDG 4.47761
19 1O4T OXL 4.51128
20 2D6M LBT 5.10949
21 3M3E GAL A2G NPO 5.10949
22 5OSW DIU 5.10949
23 6GSG RCO 5.10949
24 1LN1 DLP 5.10949
25 1WW5 SGA BGC 5.10949
26 1SJD NPG 5.10949
27 3HAV ATP 5.10949
28 5LV1 78T 5.10949
29 6GMN F4E 5.15464
30 4HBM 0Y7 5.83333
31 5SXS NIZ 5.83942
32 2A1L PCW 5.83942
33 4Y9J UCC 5.83942
34 6BR8 PGV 5.83942
35 6BR9 PGV 5.83942
36 1OIJ AKG 5.83942
37 3NV3 GAL NAG MAN 6.56934
38 1TV5 N8E 6.56934
39 5V4R MGT 6.56934
40 1ZS6 ADP 6.56934
41 2AJ4 GLA 6.56934
42 3KO0 TFP 6.93069
43 4WGF HX2 7.29927
44 6HL7 CP 7.29927
45 1YRO UDP 7.31707
46 1ZED PNP 8.0292
47 5H9Q TD2 8.0292
48 5OCA 9QZ 8.0292
49 3AJ4 SEP 8.03571
50 3RUG DB6 8.08081
51 3G08 FEE 8.08081
52 5N9X THR 9.48905
53 6B21 C9V 9.48905
54 4N9I PCG 9.48905
55 2YMZ LAT 10
56 3HUJ AGH 10.219
57 3VV1 GAL FUC 11.6788
58 3WV6 GAL BGC 12.4088
59 3WV6 GAL GLC 12.4088
60 3W5N RAM 12.4088
61 1CEB AMH 12.5
62 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 13.1387
63 2BHW NEX 13.1387
64 4OGQ 7PH 13.8686
65 4OGQ 1O2 13.8686
66 4F4S EFO 14.4737
67 5LX9 OLB 14.5985
68 3SQP 3J8 14.5985
69 1H16 PYR 14.5985
70 3E70 GDP 15.3285
71 1EWF PC1 15.3285
72 3KP6 SAL 16.0584
73 3R7F CP 16.7883
74 5LWY OLB 16.8067
75 1R6N 434 19.708
76 1UO5 PIH 23.5294
77 5ZCO CHD 25.5319
78 2DYR PGV 25.5319
79 5ZCO PGV 25.5319
80 5Z84 PGV 25.5319
81 5Z84 CHD 25.5319
82 5XNA SHV 40.146
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