Receptor
PDB id Resolution Class Description Source Keywords
1KQW 1.38 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF HOLO-CRBP FROM ZEBRAFISH DANIO RERIO RETINOL VITAMIN A RETINOL-BINDING TRANSPORT PROTEIN
Ref.: IDENTIFICATION AND STRUCTURAL ANALYSIS OF A ZEBRAFISH APO AND HOLO CELLULAR RETINOL-BINDING PROTEIN. J.MOL.BIOL. V. 321 527 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RTL A:135;
Valid;
none;
submit data
286.452 C20 H30 O CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KQW 1.38 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF HOLO-CRBP FROM ZEBRAFISH DANIO RERIO RETINOL VITAMIN A RETINOL-BINDING TRANSPORT PROTEIN
Ref.: IDENTIFICATION AND STRUCTURAL ANALYSIS OF A ZEBRAFISH APO AND HOLO CELLULAR RETINOL-BINDING PROTEIN. J.MOL.BIOL. V. 321 527 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1KQW - RTL C20 H30 O CC1=C(C(CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
2 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
3 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
4 2RCT - RTL C20 H30 O CC1=C(C(CC....
5 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
6 1KQW - RTL C20 H30 O CC1=C(C(CC....
50% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 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 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
22 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
23 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
24 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
25 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
26 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
27 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
28 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
29 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
30 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
31 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
32 2G78 - REA C20 H28 O2 CC1=C(C(CC....
33 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
34 1CBS - REA C20 H28 O2 CC1=C(C(CC....
35 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
36 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
37 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
38 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
39 2G7B - AZE C20 H30 CC=C(/C)C=....
40 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
41 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
42 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
43 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
44 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
45 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
46 4WBK - STE C18 H36 O2 CCCCCCCCCC....
47 3WVM - STE C18 H36 O2 CCCCCCCCCC....
48 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
49 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
50 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
51 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
52 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
53 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
54 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
55 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
56 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
57 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
58 3STM - PLM C16 H32 O2 CCCCCCCCCC....
59 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
61 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
62 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
64 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
65 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
66 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
67 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
68 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
69 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
70 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
71 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
72 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
73 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
74 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
76 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
77 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
78 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
79 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
80 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
81 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
82 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
83 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
84 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
85 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
89 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
90 1CRB - RTL C20 H30 O CC1=C(C(CC....
91 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
92 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
94 2RCT - RTL C20 H30 O CC1=C(C(CC....
95 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
96 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
97 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
98 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
99 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
100 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
101 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
102 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
103 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
104 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RTL; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 RTL 1 1
2 RNE 0.766667 0.709677
3 BCR 0.736842 0.703704
4 AZE 0.711864 0.730769
5 RET 0.688525 0.740741
6 REA 0.671875 0.758621
7 9CR 0.671875 0.758621
8 ETR 0.614286 0.638889
9 OXR 0.57971 0.774194
10 ECH 0.575342 0.645161
11 RET RET 0.518519 0.678571
12 3ON 0.417722 0.71875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KQW; Ligand: RTL; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 1kqw.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SLT NDG GAL 0.001986 0.46346 None
2 1GZW GAL BGC 0.01582 0.41735 None
3 1W6O LAT 0.01623 0.4164 None
4 4XBT FLC 0.007076 0.40887 None
5 1W6P NDG GAL 0.02414 0.40512 None
6 4JH6 FCN 0.0157 0.40463 None
7 5V3D FCN 0.02181 0.40296 None
8 5U83 ZN8 0.02339 0.40022 None
9 3EW2 BTN 0.01046 0.41336 0.746269
10 2XMY CDK 0.01373 0.43101 2.23881
11 5T7I LAT NAG GAL 0.01719 0.40789 2.23881
12 3R6U CHT 0.01056 0.40432 2.23881
13 3T2W BTN 0.005382 0.42289 2.45902
14 4GGZ BTN 0.01236 0.40553 2.6087
15 4IAW LIZ 0.001299 0.4525 2.98507
16 3Q8G PEE 0.02785 0.4103 2.98507
17 2YKL NLD 0.008735 0.40861 2.98507
18 4NS0 PIO 0.03204 0.40118 3.00752
19 1WUB OTP 0.01061 0.42272 3.73134
20 5LXB 7A9 0.01094 0.41399 3.73134
21 1Y0G 8PP 0.01522 0.41516 4.47761
22 3N9O OGA 0.01395 0.41497 4.47761
23 3N9Q OGA 0.01486 0.41329 4.47761
24 1QKQ MAN 0.007943 0.40473 4.47761
25 4W9N TCL 0.01909 0.40472 4.47761
26 4J25 OGA 0.02327 0.40119 4.47761
27 3FLK OXL 0.01578 0.40522 5.22388
28 1F52 ADP 0.01051 0.40485 5.22388
29 1ULE GLA GAL NAG 0.01315 0.42075 5.97015
30 3QRC SCR 0.003212 0.41064 5.97015
31 5DG2 GAL GLC 0.0005904 0.48162 6.71642
32 1C1L GAL BGC 0.005684 0.43813 6.71642
33 4D4U FUC GAL NDG FUC 0.00321 0.43366 6.71642
34 5H9Q TD2 0.004744 0.42437 6.71642
35 3E8T UQ8 0.01816 0.42024 6.71642
36 4D4U FUC NDG GAL FUC 0.02197 0.40086 6.71642
37 1A78 TDG 0.00164 0.46828 7.46269
38 5XNA SHV 0.003481 0.44558 7.46269
39 4EE7 PIS 0.009887 0.41307 7.46269
40 5BVB DOG 0.003836 0.41694 7.57576
41 5D9G GLU ASN LEU TYR PHE GLN 0.007791 0.41967 8.20895
42 5KEW 6SB 0.01278 0.41469 8.20895
43 4WVW SLT 0.01423 0.40165 8.20895
44 1ZOY UQ1 0.002272 0.45295 8.95522
45 4Z28 BTN 0.01273 0.40492 8.95522
46 2OVW CBI 0.02207 0.4015 8.95522
47 2QL9 CIT 0.004872 0.44251 9.27835
48 3WG3 A2G GAL NAG FUC 0.008816 0.42527 9.70149
49 2EB5 OXL 0.009248 0.42364 9.70149
50 4YVN EBS 0.01023 0.41991 9.70149
51 1WW5 SGA BGC 0.0118 0.41792 9.70149
52 4NG2 OHN 0.006747 0.40617 9.73451
53 3DZ6 PUT 0.01193 0.41049 10.4478
54 3AMN CBK 0.008175 0.40755 10.4478
55 1I7M PUT 0.01042 0.40617 10.4478
56 2YMZ LAT 0.0008702 0.4651 11.5385
57 4RW3 IPD 0.01475 0.40598 11.9403
58 1Z03 OCH 0.008371 0.4229 14.1791
59 4L4J NAG NAG BMA MAN NAG 0.006128 0.42701 14.9254
60 3KV5 OGA 0.02351 0.40197 14.9254
61 3GM5 CIT 0.02692 0.40008 14.9254
62 3WV6 GAL BGC 0.001937 0.45805 16.4179
63 2CJP VPR 0.01435 0.41241 17.9104
64 3WIR BGC 0.01536 0.41042 25.3731
65 4BVA T3 0.01417 0.41382 26.1194
66 3STK PLM 0.00001476 0.42365 49.2424
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