Receptor
PDB id Resolution Class Description Source Keywords
2EI4 2.1 Å NON-ENZYME: OTHER TRIMERIC COMPLEX OF ARCHAERHODOPSIN-2 HALOBACTERIUM SP. AUS-2 MEMBRANE PROTEIN RETINAL BACTERIORUBERIN PROTON PUMP TRAPROTEIN
Ref.: STRUCTURAL ROLE OF BACTERIORUBERIN IN THE TRIMERIC OF ARCHAERHODOPSIN-2 J.MOL.BIOL. V. 375 1267 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
22B A:270;
Valid;
none;
submit data
741.136 C50 H76 O4 CC(=C...
GLC L2P A:281;
Invalid;
none;
submit data n/a n/a n/a n/a
RET A:260;
Invalid;
none;
submit data
284.436 C20 H28 O CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EI4 2.1 Å NON-ENZYME: OTHER TRIMERIC COMPLEX OF ARCHAERHODOPSIN-2 HALOBACTERIUM SP. AUS-2 MEMBRANE PROTEIN RETINAL BACTERIORUBERIN PROTON PUMP TRAPROTEIN
Ref.: STRUCTURAL ROLE OF BACTERIORUBERIN IN THE TRIMERIC OF ARCHAERHODOPSIN-2 J.MOL.BIOL. V. 375 1267 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2EI4 - 22B C50 H76 O4 CC(=C/C=C/....
2 2Z55 - 22B C50 H76 O4 CC(=C/C=C/....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2EI4 - 22B C50 H76 O4 CC(=C/C=C/....
2 2Z55 - 22B C50 H76 O4 CC(=C/C=C/....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3VI0 - SOG C14 H28 O5 S CCCCCCCCS[....
2 3VHZ - SOG C14 H28 O5 S CCCCCCCCS[....
3 2EI4 - 22B C50 H76 O4 CC(=C/C=C/....
4 2Z55 - 22B C50 H76 O4 CC(=C/C=C/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 22B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 22B 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EI4; Ligand: 22B; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 2ei4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.01676 0.42921 None
2 4AF5 CIT 0.02593 0.41992 None
3 4B16 NAG 0.01561 0.45662 1.18577
4 2Q1A 2KT 0.04289 0.40913 1.58103
5 3W8S GSH 0.03284 0.41026 1.94175
6 3S9K CIT 0.0006016 0.57016 1.97628
7 2YIV YIV 0.004447 0.47087 1.97628
8 2W3L DRO 0.01233 0.45468 1.97628
9 1I0Z OXM 0.01905 0.44438 1.97628
10 2IZ1 ATR 0.01968 0.4258 1.97628
11 3TKA CTN 0.0004264 0.55506 2.37154
12 2NVK NAP 0.009448 0.43087 2.37154
13 3VOZ 04A 0.003901 0.42145 2.37154
14 2JFV FLC 0.0307 0.41631 2.37154
15 1A5Z OXM 0.04871 0.41626 2.37154
16 1A5Z FBP 0.003971 0.41397 2.37154
17 1X8X TYR 0.02208 0.40581 2.37154
18 4MOB ADP 0.01099 0.40571 2.37154
19 4C2G ALA ALA ALA ALA 0.03346 0.40166 2.37154
20 4RJK PYR 0.004289 0.49836 2.7668
21 1XX4 BAM 0.0084 0.43571 2.7668
22 2EB5 OXL 0.0425 0.40933 2.7668
23 4E28 9MZ 0.04429 0.40844 2.7668
24 4E1M TQ2 0.004073 0.43751 3.01205
25 1A8S PPI 0.008238 0.4222 3.16206
26 3F81 STT 0.01042 0.45865 3.27869
27 3NOJ PYR 0.0197 0.41848 3.36134
28 1NF8 BOG 0.0132 0.43996 3.38164
29 1NF8 ISC 0.006358 0.42485 3.38164
30 1G8S MET 0.02798 0.41829 3.47826
31 1RYD GLC 0.02589 0.41995 3.55731
32 2GN2 C5P 0.001847 0.43401 3.80117
33 2Q37 3AL 0.0352 0.40882 3.8674
34 2DTJ THR 0.008443 0.42388 3.93258
35 2Q8H TF4 0.007643 0.46596 3.95257
36 1T10 F6P 0.03773 0.40738 3.95257
37 1NU4 MLA 0.008007 0.42936 4.12371
38 3VCA PRO 0.005893 0.44286 4.34783
39 3ZF8 GDP 0.01934 0.40831 4.34783
40 1ZJ6 G3D 0.02153 0.40258 4.34783
41 1JOT GAL A2G 0.004103 0.43738 4.51128
42 3ZPG 5GP 0.0002791 0.54379 4.74308
43 2V5E SCR 0.02404 0.44595 4.9505
44 1C1L GAL BGC 0.02234 0.42839 5.10949
45 4W6Z ETF 0.003628 0.48351 5.13834
46 3P47 CYS 0.03238 0.4023 5.13834
47 2JBH 5GP 0.01598 0.41602 5.33333
48 4JCA CIT 0.04594 0.42982 5.38922
49 1GPJ CIT 0.03191 0.41548 5.44554
50 2Z9V PXM 0.00444 0.44585 5.5336
51 2DWU DGL 0.0204 0.41128 5.5336
52 1J2Z SOG 0.008866 0.40938 5.5336
53 1V5F FAD 0.005572 0.40167 5.5336
54 1V5F TPP 0.005572 0.40167 5.5336
55 3QDT A2G GAL 0.01764 0.43958 5.59441
56 3QDY A2G GAL 0.02093 0.43568 5.59441
57 4B9E FAH 0.003979 0.4662 5.92885
58 1RZM E4P 0.04836 0.41126 5.92885
59 4WVH ASP HIS ASP ALA HIS ALA 0.004404 0.44087 6.32411
60 3B9Z CO2 0.01021 0.43973 6.32411
61 1TV5 N8E 0.0273 0.4104 6.32411
62 2ZJ5 ADP 0.04788 0.40241 6.32411
63 4N69 SER 0.001837 0.47595 6.71937
64 2ZWS PLM 0.01229 0.47131 6.71937
65 4AF0 MOA 0.003518 0.40314 7.11462
66 3K3G MMU 0.0003398 0.5002 7.90514
67 1NXJ GLV 0.000446 0.48486 8.3004
68 1NXJ TLA 0.01451 0.40096 8.3004
69 3SQG COM 0.0442 0.43079 8.69565
70 3UEC ALA ARG TPO LYS 0.02643 0.42468 8.69565
71 1DXY COI 0.04508 0.42383 8.69565
72 1UW1 ADP 0.01464 0.42693 8.75
73 2OHV NHL 0.00354 0.44507 9.09091
74 4F4S EFO 0.007471 0.43553 9.21053
75 4Q3F TLA 0.009508 0.44123 9.40171
76 1H8G CHT 0.04029 0.44056 9.47368
77 1SC3 MLI 0.01796 0.43918 9.55056
78 3L6R MLI 0.03476 0.41861 10.2767
79 4M5P MLA 0.03533 0.43638 10.6719
80 2BZ1 TAU 0.0333 0.44553 11.7347
81 2QLX RM4 0.03968 0.41567 16.6667
82 1DL7 NCH 0.03556 0.44382 18.3486
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