Receptor
PDB id Resolution Class Description Source Keywords
5DJU 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LOV2 (C450A) DOMAIN IN COMPLEX WITH ZDK STAPHYLOCOCCUS AUREUS PROTEIN BINDING PROTEIN ENGINEERING SIGNALING PROTEIN PHOLIGHT-INDUCED SIGNAL TRANSDUCTION LOV2 AFFIBODY COMPLEX
Ref.: LOVTRAP: AN OPTOGENETIC SYSTEM FOR PHOTOINDUCED PRO DISSOCIATION. NAT.METHODS V. 13 755 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:602;
A:603;
C:603;
C:602;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FMN C:601;
A:601;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DJU 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF LOV2 (C450A) DOMAIN IN COMPLEX WITH ZDK STAPHYLOCOCCUS AUREUS PROTEIN BINDING PROTEIN ENGINEERING SIGNALING PROTEIN PHOLIGHT-INDUCED SIGNAL TRANSDUCTION LOV2 AFFIBODY COMPLEX
Ref.: LOVTRAP: AN OPTOGENETIC SYSTEM FOR PHOTOINDUCED PRO DISSOCIATION. NAT.METHODS V. 13 755 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5DJU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5DJU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5EFW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5DJT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5DJU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5EFW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5DJT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DJU; Ligand: FMN; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 5dju.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MDC PLM 0.0008268 0.44197 None
2 4JNJ BTN 0.003295 0.42805 None
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01044 0.41277 None
4 2Z77 HE7 0.003712 0.41041 None
5 3A6T 8OG 0.00672 0.40989 None
6 1WUB OTP 0.02252 0.40115 None
7 2HFN FMN 0.001845 0.41505 2.06897
8 1EPB REA 0.003344 0.4236 2.75862
9 2GJ5 VD3 0.01604 0.40318 3.44828
10 2CHG ANP 0.001984 0.42385 4.13793
11 5U9J GER 0.002415 0.44881 4.82759
12 3TKI S25 0.01059 0.42315 4.82759
13 2B9I ADP 0.004643 0.41336 4.82759
14 2B9H ADP 0.00498 0.40113 4.82759
15 4XTX 590 0.001053 0.44894 4.91803
16 5A5W GUO 0.004383 0.43202 4.91803
17 2X4Z X4Z 0.006432 0.41784 4.91803
18 2CYB TYR 0.01906 0.40894 4.91803
19 5MKG C2E 0.009185 0.40031 4.91803
20 4XV1 904 0.01503 0.40011 4.91803
21 3AHQ FAD 0.001819 0.42731 5.37634
22 3T4L ZEA 0.001733 0.41453 5.51724
23 4G31 0WH 0.009812 0.40842 5.51724
24 1XAP TTB 0.005621 0.40277 5.51724
25 5DRB 5FJ 0.02561 0.40026 5.51724
26 1X0P FAD 0.0008959 0.41684 5.59441
27 5D48 L96 0.005695 0.41085 6.2069
28 5K13 6Q7 0.00649 0.40191 6.2069
29 1QY1 PRZ 0.001629 0.4275 6.89655
30 3EW2 BTN 0.001182 0.40505 7.40741
31 4BVA T3 0.002592 0.4414 7.58621
32 2LBD REA 0.008698 0.40133 7.58621
33 3PUR 2HG 0.0003062 0.50507 8.19672
34 1LRI CLR 0.004696 0.41134 8.19672
35 4H07 IPH 0.007341 0.41025 8.27586
36 4BG4 ADP 0.0012 0.43932 8.96552
37 1M15 ADP 0.005007 0.42272 9.65517
38 1M15 ARG 0.005007 0.42272 9.65517
39 4WHZ 3NL 0.01444 0.41359 9.65517
40 3T58 FAD 0.00818 0.40817 9.65517
41 2IID PHE 0.02578 0.40767 9.83607
42 2IID FAD 0.02578 0.40767 9.83607
43 1JR8 FAD 0.005379 0.40713 9.83607
44 1MV8 GDX 0.007081 0.40521 11.0345
45 1DZK PRZ 0.001318 0.44186 11.4754
46 1GQG DCD 0.001201 0.43503 11.4754
47 5DQ8 FLF 0.00512 0.41851 11.4754
48 3QCP FAD 0.007831 0.40482 11.4754
49 2AG4 LP3 0.008875 0.43196 11.7241
50 2AG4 OLA 0.008005 0.43196 11.7241
51 1KGI T4A 0.00703 0.40378 14.1732
52 1YRX FMN 0.001658 0.43737 14.7541
53 5MBC FMN 0.001332 0.41726 14.7541
54 5HCY 60D 0.01151 0.41467 15.8621
55 2GC0 PAN 0.002847 0.40512 16.3934
56 4YZC STU 0.01619 0.40299 16.3934
57 3WYJ H78 0.02779 0.41057 18.0328
58 3ZJX BOG 0.02187 0.40797 18.0328
59 4GJ3 0XP 0.01332 0.40006 18.0328
60 4Z28 BTN 0.001341 0.40163 19.6721
61 1M2Z BOG 0.04381 0.40128 19.6721
62 5LIA 6XN 0.03378 0.40758 21.3115
63 3DLG GWE 0.02723 0.40978 22.9508
64 5DEY 59T 0.0188 0.41136 24.8276
65 4F4P 0SB 0.0347 0.40212 24.8276
66 3EWK FAD 0.00001739 0.50357 31.7241
67 2GJ3 FAD 0.007896 0.43838 37.5
68 3P7N FMN 0.0000000000001004 0.87033 40.6897
69 1TT8 PHB 0.007235 0.40632 40.9836
70 4WUJ FMN 0.0000000000004668 0.81343 41.3793
71 4R38 RBF 0.000000000004072 0.78928 44.2857
72 4GCZ FMN 0.00000000000003797 0.85852 48.2759
Pocket No.: 2; Query (leader) PDB : 5DJU; Ligand: FMN; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 5dju.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X32 OTP 0.02693 0.40088 None
2 2X34 UQ8 0.02652 0.40038 None
3 5AIG VPR 0.01176 0.41455 4.8
4 3G5D 1N1 0.01157 0.42286 4.82759
5 3KDU NKS 0.01295 0.40845 4.91803
6 1PS9 FAD 0.01975 0.40381 5.51724
7 5EOB 5QQ 0.03131 0.40154 6.55738
8 1U6R ADP 0.003253 0.40408 8.19672
9 1HZP DAO 0.007691 0.42181 9.83607
10 3SXF BK5 0.006827 0.41667 10.3448
11 4B0T ADP 0.008008 0.40289 11.4754
12 4QXB OGA 0.0004915 0.40413 11.7241
13 2XMY CDK 0.03669 0.40407 12.4138
14 4QCK ASD 0.03169 0.40336 15.1724
15 3LLI FAD 0.009645 0.4023 21.3115
16 3G9E RO7 0.01237 0.40505 30.3448
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