Receptor
PDB id Resolution Class Description Source Keywords
1BRP 2.5 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE TRIGONAL FORM OF HUMAN PLASMA RETINOL-BINDING PROTEIN AT 2.5 ANGSTROMS RESOLUTION HOMO SAPIENS RETINOL TRANSPORT
Ref.: CRYSTAL STRUCTURE OF THE TRIGONAL FORM OF HUMAN PLASMA RETINOL-BINDING PROTEIN AT 2.5 A RESOLUTION. J.MOL.BIOL. V. 230 613 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RTL A:183;
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
1ERB 1.9 Å NON-ENZYME: TRANSPORT THE INTERACTION OF N-ETHYL RETINAMIDE WITH PLASMA RETINOL- BINDING PROTEIN (RBP) AND THE CRYSTAL STRUCTURE OF THE R ETINOID-RBP COMPLEX AT 1.9 ANGSTROMS RESOLUTION BOS TAURUS RETINOL TRANSPORT
Ref.: THE INTERACTION OF N-ETHYL RETINAMIDE WITH PLASMA RETINOL-BINDING PROTEIN (RBP) AND THE CRYSTAL STRUCTURE OF THE RETINOID-RBP COMPLEX AT 1.9-A RESOLUTION. J.BIOL.CHEM. V. 268 24873 1993
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1FEM - REA C20 H28 O2 CC1=C(C(CC....
2 1RBP Ki = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
3 1KT5 - RTL C20 H30 O CC1=C(C(CC....
4 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
5 1BRP - RTL C20 H30 O CC1=C(C(CC....
6 1FEN - AZE C20 H30 CC=C(/C)C=....
7 1HBP - RTL C20 H30 O CC1=C(C(CC....
8 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
9 1KT6 - RTL C20 H30 O CC1=C(C(CC....
10 1AQB - RTL C20 H30 O CC1=C(C(CC....
11 1KT7 - RTL C20 H30 O CC1=C(C(CC....
12 1KT4 - RTL C20 H30 O CC1=C(C(CC....
13 1KT3 - 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 : 1ERB; Ligand: ETR; Similar sites found: 154
This union binding pocket(no: 1) in the query (biounit: 1erb.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N5S ADL 0.0005932 0.46867 None
2 1W6P NDG GAL 0.001403 0.44365 None
3 4WUJ FMN 0.002881 0.42891 None
4 3IWD M2T 0.01482 0.42652 None
5 3T50 FMN 0.006458 0.41325 None
6 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.006539 0.41301 None
7 3OJI PYV 0.01048 0.40071 None
8 2R5V HHH 0.01084 0.41733 1.63934
9 4XCB AKG 0.02145 0.41468 1.63934
10 4QM9 CYS 0.04007 0.40095 1.7341
11 2CDO GAL AAL GAL AAL GAL AAL 0.01939 0.42605 2.18579
12 4Z3E GAL NGA GLA BGC GAL 0.01416 0.4217 2.18579
13 3GUZ PAF 0.004232 0.44968 2.27273
14 4KBA 1QM 0.009101 0.42961 2.73224
15 1ZB6 GST 0.001553 0.41994 2.73224
16 2OVW CBI 0.01885 0.41765 2.73224
17 4J25 OGA 0.03057 0.40738 2.73224
18 3ZGJ RMN 0.03173 0.40565 2.73224
19 3HZL 6PC 0.01541 0.41986 2.77078
20 5K21 6QF 0.01805 0.41028 2.83688
21 5E89 TD2 0.01681 0.40096 2.8777
22 4JH6 FCN 0.02353 0.40838 2.89855
23 4L4J NAG NAG BMA MAN NAG 0.01955 0.42321 3.16742
24 2XG5 EC5 0.01333 0.42889 3.27869
25 2XG5 EC2 0.01333 0.42889 3.27869
26 5ISY NAD 0.007032 0.42652 3.27869
27 4W9N TCL 0.02038 0.41586 3.27869
28 5X7Q GLC GLC GLC GLC GLC 0.03037 0.40688 3.27869
29 3B00 16A 0.02124 0.40672 3.27869
30 4CCW VKC 0.02097 0.40443 3.27869
31 4XH0 ADP 0.03558 0.40373 3.27869
32 4KCT PYR 0.03 0.40292 3.27869
33 4Q3F TLA 0.03164 0.41092 3.4188
34 1QFT HSM 0.01218 0.40752 3.42857
35 3P7N FMN 0.001224 0.44549 3.82514
36 4QDF 30Q 0.002729 0.43782 3.82514
37 1H8S AIC 0.01118 0.42503 3.82514
38 4R78 AMP 0.01362 0.42063 3.82514
39 1VFS DCS 0.005833 0.41523 3.82514
40 1A0T SUC 0.0272 0.40951 3.82514
41 1U0A BGC BGC BGC BGC 0.01151 0.40866 3.82514
42 5TG5 JW8 0.03052 0.40702 3.82514
43 3G08 FEE 0.01269 0.40514 3.82514
44 1CHM CMS 0.04153 0.40045 3.82514
45 2Z6D FMN 0.009425 0.40591 3.84615
46 1L5Y BEF 0.0262 0.40251 3.87097
47 4Q0K GA3 0.01268 0.41026 4.32099
48 4EES FMN 0.007597 0.40684 4.34783
49 2QHV OC9 0.002411 0.45916 4.37158
50 5KJW 53C 0.004275 0.45402 4.37158
51 2QHS OCA 0.003577 0.44546 4.37158
52 1SQ5 PAU 0.009124 0.43428 4.37158
53 3GL0 HXX 0.009331 0.42052 4.37158
54 4XDA RIB 0.01721 0.41131 4.37158
55 2WKQ FMN 0.008188 0.40864 4.37158
56 5FXD H7Y 0.01198 0.40785 4.37158
57 1I1E DM2 0.03382 0.40417 4.37158
58 3PDT ADP 0.01721 0.4039 4.37158
59 1UYY BGC BGC 0.02164 0.41448 4.58015
60 5WSY 7UC 0.0273 0.40504 4.62428
61 5TFZ 7BC 0.02065 0.41131 4.66667
62 2ZHL NAG GAL GAL NAG 0.01188 0.41539 4.72973
63 5AIG VPR 0.009718 0.42377 4.8
64 4FFG 0U8 0.003155 0.46716 4.91803
65 3NZ1 3NY 0.00313 0.45635 4.91803
66 5V1B 8UY 0.02294 0.41313 4.91803
67 2G50 PYR 0.02017 0.41006 4.91803
68 1Y9Q MED 0.03526 0.40092 4.91803
69 1GT4 UNA 0.0006392 0.46716 5.03145
70 1WUB OTP 0.003751 0.41885 5.05618
71 5H9Q TD2 0.002534 0.44433 5.16129
72 5T7I LAT NAG GAL 0.00643 0.44223 5.16129
73 5DG2 GAL GLC 0.004239 0.41415 5.18518
74 1ULE GLA GAL NAG 0.003382 0.45692 5.33333
75 1Y0G 8PP 0.001041 0.4419 5.46448
76 5L2J 6UL 0.003706 0.43463 5.46448
77 5L2J 70E 0.003978 0.43463 5.46448
78 5C3R AKG 0.005634 0.41944 5.46448
79 5C3R HMU 0.005634 0.41944 5.46448
80 3JQ3 ADP 0.012 0.41918 5.46448
81 4YMJ 4EJ 0.02871 0.40951 5.46448
82 1ZZ7 S0H 0.02845 0.40816 5.46448
83 3CV2 OXL 0.02581 0.40628 5.46448
84 4BG4 ARG 0.03204 0.40521 5.46448
85 2HW1 FRU 0.03479 0.40423 5.46448
86 5F6U 5VK 0.002958 0.46198 5.73248
87 3BRN SRO 0.00771 0.44042 5.73248
88 5EPA AKG 0.01535 0.42237 5.73477
89 5LUN OGA 0.002321 0.45484 6.01093
90 4EK7 BGC 0.01033 0.40741 6.01093
91 3KYF 5GP 5GP 0.02253 0.40543 6.01093
92 5H2U 1N1 0.01422 0.40437 6.01093
93 3KFF XBT 0.004187 0.45206 6.17284
94 3KFF ZBT 0.004187 0.45206 6.17284
95 5NBW 8SK 0.004862 0.43434 6.55738
96 4S1D 41M 0.01982 0.4165 6.55738
97 1LNM DTX 0.007957 0.40596 6.55738
98 4D4U FUC NDG GAL FUC 0.03444 0.40227 6.55738
99 2V0U FMN 0.008671 0.40753 6.84932
100 2YMZ LAT 0.005258 0.40166 6.92308
101 2Z6C FMN 0.004126 0.42195 6.97674
102 2YKL NLD 0.0004273 0.48577 7.10383
103 3ZJX BOG 0.01238 0.42994 7.10383
104 5TH5 MET 0.0352 0.40324 7.10383
105 1SQL GUN 0.02635 0.41132 7.53425
106 3T4L ZEA 0.002139 0.43862 7.65027
107 4R38 RBF 0.001787 0.43435 7.85714
108 4H6B 10Y 0.002525 0.45302 8.19672
109 4H6B 10X 0.003749 0.43985 8.19672
110 5TCI MLI 0.02363 0.42121 8.19672
111 3O2K DST 0.02305 0.41302 8.19672
112 4Z2S NDG 0.02659 0.41205 8.4507
113 4Z2S NAG 0.02659 0.41205 8.4507
114 2OFD NGA 0.0393 0.40236 8.4507
115 3WDX BGC BGC BGC 0.01258 0.40029 8.74317
116 5SVV FMN 0.004468 0.41694 8.75912
117 2PR5 FMN 0.005445 0.41657 9.09091
118 5L6G XYP 0.02891 0.40462 9.83607
119 5OO5 UUA 0.001248 0.45365 10.4839
120 4XIZ LPP 0.003216 0.41148 10.5882
121 3RGA LSB 0.004696 0.42684 10.929
122 3TFC PEP 0.04028 0.40011 10.929
123 2CM4 RCL 0.002569 0.42394 11.3333
124 3H0L ADP 0.007247 0.43469 11.4754
125 4CU7 GIF 0.0193 0.40882 11.4754
126 4D52 GIV 0.02831 0.40597 11.4754
127 4IP7 FLC 0.03682 0.4022 11.4754
128 4D52 GXL 0.03198 0.40075 11.4754
129 5EFW FMN 0.00991 0.40493 11.6667
130 4WOE ADP 0.002248 0.46955 12.0219
131 2YG2 S1P 0.003953 0.41927 12.2093
132 1DZK PRZ 0.00029 0.48313 12.7389
133 4NAE 1GP 0.02303 0.4171 13.1148
134 2ET1 GLV 0.000746 0.49556 13.6612
135 2G30 ALA ALA PHE 0.00001469 0.60418 14.2077
136 1I82 BGC BGC 0.0007137 0.49695 14.7541
137 4U0W 16G 0.0083 0.41175 14.7541
138 5ML3 DL3 0.004296 0.41117 14.7651
139 4ZSI 4R1 0.0009957 0.45821 15.2047
140 4ZSI GLP 0.004178 0.42921 15.2047
141 5MX4 HPA 0.0116 0.42752 15.847
142 5MRH Q9Z 0.03123 0.40201 15.847
143 3A6T 8OG 0.002331 0.44101 16.2791
144 5KEW 6SB 0.007478 0.44022 18.0556
145 5V3D FCN 0.03838 0.40372 18.6207
146 5JSP DQY 0.001354 0.48108 19.6721
147 4IAW LIZ 0.01395 0.41591 28.4153
148 1EPB REA 0.001132 0.45562 28.6585
149 4H2X G5A 0.007785 0.40962 29.1262
150 4H2W AMP 0.0138 0.40498 29.1262
151 4H2W 5GP 0.01484 0.4002 29.1262
152 5HA0 LTD 0.003761 0.40467 34.6154
153 2OVD DAO 0.001041 0.48679 38.4615
154 2HZQ STR 0.00000685 0.60425 40.2299
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