Receptor
PDB id Resolution Class Description Source Keywords
1IIU 2.5 Å NON-ENZYME: TRANSPORT CHICKEN PLASMA RETINOL-BINDING PROTEIN (RBP) GALLUS GALLUS RBP RETINOL TRANSPORT PROTEIN
Ref.: STRUCTURE OF CHICKEN PLASMA RETINOL-BINDING PROTEIN BIOCHIM.BIOPHYS.ACTA V.1550 64 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:177;
Invalid;
none;
submit data
112.411 Cd [Cd+2...
RTL A:176;
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
1IIU 2.5 Å NON-ENZYME: TRANSPORT CHICKEN PLASMA RETINOL-BINDING PROTEIN (RBP) GALLUS GALLUS RBP RETINOL TRANSPORT PROTEIN
Ref.: STRUCTURE OF CHICKEN PLASMA RETINOL-BINDING PROTEIN BIOCHIM.BIOPHYS.ACTA V.1550 64 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1IIU - RTL C20 H30 O CC1=C(C(CC....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H19 F3 N4 O S c1ccc(c(c1....
2 4PSQ ic50 = 0.44 uM 2WL C21 H21 Cl N4 O c1ccc(cc1)....
3 1FEM - REA C20 H28 O2 CC1=C(C(CC....
4 1RBP Ki = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
5 1KT5 - RTL C20 H30 O CC1=C(C(CC....
6 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
7 1BRP - RTL C20 H30 O CC1=C(C(CC....
8 1FEN - AZE C20 H30 CC=C(/C)C=....
9 1HBP - RTL C20 H30 O CC1=C(C(CC....
10 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
11 1KT6 - RTL C20 H30 O CC1=C(C(CC....
12 1AQB - RTL C20 H30 O CC1=C(C(CC....
13 1KT7 - RTL C20 H30 O CC1=C(C(CC....
14 1KT4 - RTL C20 H30 O CC1=C(C(CC....
15 1KT3 - RTL C20 H30 O CC1=C(C(CC....
16 1IIU - RTL C20 H30 O CC1=C(C(CC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H19 F3 N4 O S c1ccc(c(c1....
2 4PSQ ic50 = 0.44 uM 2WL C21 H21 Cl N4 O c1ccc(cc1)....
3 1FEM - REA C20 H28 O2 CC1=C(C(CC....
4 1RBP Ki = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
5 1KT5 - RTL C20 H30 O CC1=C(C(CC....
6 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
7 1BRP - RTL C20 H30 O CC1=C(C(CC....
8 1FEN - AZE C20 H30 CC=C(/C)C=....
9 1HBP - RTL C20 H30 O CC1=C(C(CC....
10 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
11 1KT6 - RTL C20 H30 O CC1=C(C(CC....
12 1AQB - RTL C20 H30 O CC1=C(C(CC....
13 1KT7 - RTL C20 H30 O CC1=C(C(CC....
14 1KT4 - RTL C20 H30 O CC1=C(C(CC....
15 1KT3 - RTL C20 H30 O CC1=C(C(CC....
16 1IIU - 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 : 1IIU; Ligand: RTL; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 1iiu.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W6P NDG GAL 0.01845 0.40878 None
2 3E8N ATP 0.01445 0.40813 None
3 5D9G GLU ASN LEU TYR PHE GLN 0.02276 0.40182 None
4 4XBT 3ZQ 0.01591 0.40169 None
5 5EW9 5VC 0.04918 0.40967 1.14943
6 4MNS 2AX 0.02138 0.40368 1.25786
7 2CM4 RCL 0.004075 0.40719 2
8 2ZHL NAG GAL GAL NAG 0.008734 0.41414 2.02703
9 5HZX 2GE 0.01085 0.41369 2.29885
10 5CPR 539 0.01449 0.41171 2.29885
11 5F6U 5VK 0.00175 0.47228 2.54777
12 5TFZ 7BC 0.01205 0.41574 2.66667
13 4D4U FUC GAL 0.009984 0.42623 2.87356
14 5CAD PCA 0.01552 0.42507 2.87356
15 4P7X YCP 0.009434 0.40147 2.87356
16 5V1B 8UY 0.0171 0.41245 3.44828
17 2X34 UQ8 0.01762 0.40675 3.44828
18 4BJZ P3A 0.03709 0.40582 3.44828
19 4XIZ LPP 0.01018 0.40469 3.52941
20 3ZJX BOG 0.007012 0.43608 4.02299
21 1ZB6 DIN 0.003306 0.42072 4.02299
22 1ZB6 GST 0.003789 0.41957 4.02299
23 4KBA 1QM 0.01228 0.41533 4.02299
24 5MX4 HPA 0.0206 0.40719 4.02299
25 2Y6Q I7T 0.02358 0.4017 4.02299
26 4R38 RBF 0.00437 0.40077 4.28571
27 4ZS4 ATP 0.00437 0.41271 4.5977
28 3L9R L9Q 0.007196 0.41252 4.5977
29 3L9R L9R 0.009486 0.41055 4.5977
30 4BQY FNT 0.005294 0.40569 4.5977
31 4WVW SLT 0.003147 0.45997 4.86111
32 4WO4 JLS 0.01311 0.40728 5
33 3G08 FEE 0.0167 0.41247 5.05051
34 4XH0 ADP 0.01698 0.4141 5.17241
35 5H2U 1N1 0.01042 0.40663 5.17241
36 1WUB OTP 0.01512 0.40633 5.17241
37 3RUG DB6 0.02263 0.40174 5.39216
38 5AIG VPR 0.02146 0.40311 5.6
39 2CDO GAL AAL GAL AAL GAL AAL 0.01587 0.42021 5.625
40 1Y0G 8PP 0.01224 0.41051 5.74713
41 3NZ1 3NY 0.01655 0.40781 5.74713
42 5DG2 GAL GLC 0.009863 0.41324 5.92593
43 4R78 AMP 0.00885 0.42246 6.89655
44 3SCM LGN 0.0238 0.40597 6.89655
45 5L2J 6UL 0.004067 0.44766 7.47126
46 5L2J 70E 0.004339 0.44766 7.47126
47 5TH5 MET 0.02026 0.40863 7.47126
48 2XMY CDK 0.03071 0.40526 7.47126
49 1GT4 UNA 0.0009169 0.4123 7.54717
50 3T4L ZEA 0.002357 0.40391 8.04598
51 2IGA XX3 0.009734 0.40087 8.04598
52 5T7I LAT NAG GAL 0.002555 0.45818 8.3871
53 5H9Q TD2 0.00216 0.45613 8.3871
54 2YNE NHW 0.01092 0.43037 8.62069
55 2YNE YNE 0.01092 0.43037 8.62069
56 5C5T AKG 0.01577 0.40985 8.62069
57 4S1D 41M 0.02513 0.40378 8.62069
58 2X32 OTP 0.02318 0.40125 8.62069
59 1IA9 ANP 0.002143 0.42617 9.1954
60 1D6H COA 0.01507 0.40818 9.1954
61 2YKL NLD 0.000225 0.42002 10.3448
62 5FU3 BGC BGC BGC 0.02209 0.40933 11.3208
63 1DZK PRZ 0.000755 0.41615 12.1019
64 5ML3 DL3 0.01025 0.40905 13.4228
65 5U98 1KX 0.002097 0.45761 13.7931
66 3SXF BK5 0.008336 0.4097 13.7931
67 3KFF XBT 0.004121 0.44428 14.1975
68 5MRH Q9Z 0.01237 0.41517 15.5172
69 1REQ DCA 0.0173 0.40456 16.092
70 1EPB REA 0.003968 0.42209 28.6585
71 5HA0 LTD 0.001342 0.40318 40.3846
72 2HZQ STR 0.000004612 0.44306 42.5287
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