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Receptor
PDB id Resolution Class Description Source Keywords
2ISJ 2.3 Å NON-ENZYME: OTHER BLUB BOUND TO OXIDIZED FMN SINORHIZOBIUM MELILOTI OXIDOREDUCTASE FLAVIN MONOOXYGENASE FLAVIN DESTRUCTASE VITAMIN B12 FLAVOPROTEIN
Ref.: BLUB CANNIBALIZES FLAVIN TO FORM THE LOWER LIGAND OF VITAMIN B12. NATURE V. 446 449 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:502;
B:501;
C:504;
D:503;
E:506;
F:505;
G:508;
H:507;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 231 uM
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ISJ 2.3 Å NON-ENZYME: OTHER BLUB BOUND TO OXIDIZED FMN SINORHIZOBIUM MELILOTI OXIDOREDUCTASE FLAVIN MONOOXYGENASE FLAVIN DESTRUCTASE VITAMIN B12 FLAVOPROTEIN
Ref.: BLUB CANNIBALIZES FLAVIN TO FORM THE LOWER LIGAND OF VITAMIN B12. NATURE V. 446 449 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2ISK - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ISJ Ki = 231 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2ISK - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ISJ Ki = 231 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2ISK - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
2 2ISJ Ki = 231 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 2isj.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 3KP6 SAL None
4 2PYY GLU 1.31579
5 5MUA GAL 2.6087
6 2WZF BGC 3.04348
7 5NM7 GLY 3.47826
8 2HZL PYR 3.47826
9 3ROE THM 3.47826
10 5A86 D7E 3.47826
11 6A4R ASP 3.47826
12 4WGF HX2 3.90244
13 4WOE 3S5 4.34783
14 1XF1 CIT 4.34783
15 1H5R THM 4.34783
16 5LX9 OLB 4.34783
17 5EEH SAH 4.34783
18 3HP9 CF1 4.78261
19 4RZB NFQ 4.78261
20 4BJH DOR 5.21739
21 1B4B ARG 5.6338
22 5D6C 57S 5.80357
23 1J78 OLA 6.08696
24 2Z49 AMG 6.08696
25 1W1A NDG 6.08696
26 3QDY A2G GAL 6.29371
27 2V57 PRL 6.31579
28 5C1M OLC 6.75676
29 6MVU K4V 6.95652
30 1MFI FHC 7.01754
31 4ZGR NGA GAL 7.3913
32 3ZO7 K6H 7.44681
33 1XZ3 ICF 7.47126
34 2WW2 SWA 7.82609
35 1KQB BEZ 7.8341
36 1KQB FMN 7.8341
37 6CB2 OLC 8.26087
38 2QQC AG2 9.43396
39 3NBC LAT 9.45946
40 3QDL FMN 9.52381
41 1MT1 AG2 9.61539
42 1N13 AG2 9.61539
43 3EF0 ALF 10
44 1ICV FMN 10.1382
45 1YKI FMN 10.1382
46 1YKI NFZ 10.1382
47 1JOC ITP 10.4
48 4A8T PAO 10.4348
49 4JD0 1KH 11.7391
50 5X3R 7Y3 14.1463
51 1V5Y 4HC 14.2857
52 1V5Y FMN 14.2857
53 4ZUL UN1 14.7826
54 4XOQ F42 16.9082
55 5KO8 FMN 17.9825
56 5KO8 IYR 17.9825
57 4QLX KTC 18.7215
58 4QLX FMN 18.7215
59 3N2S FMN 19.1304
60 2ZQO NGA 19.2308
61 5J62 FMN 21.7391
62 2WQF FMN 30.198
63 5Z84 CHD 32.1429
64 1F5V FMN 33.913
65 5YAK FMN 34.7826
66 5YAK YOF 34.7826
67 3BM1 FMN 37.7049
68 1YWQ FMN 38.5
69 1BKJ FMN 38.6957
70 5J6C FMN 38.806
Pocket No.: 2; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 2isj.bio4) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2W5P CL8 1.34228
2 3WBZ ATP 1.73913
3 2D24 XYS XYS 2.17391
4 1M48 FRG 2.25564
5 1N4K I3P 2.6087
6 3QO8 SSA 2.6087
7 1LVW TYD 3.47826
8 4URX FK1 3.78378
9 1Q7E MET 3.91304
10 3G5N PB2 3.91304
11 5E5U MLT 4.0201
12 6BVJ EAS 4.19162
13 6BVL EBY 4.19162
14 6BVM EBV 4.19162
15 6BVI EC4 4.19162
16 1USR SIA WIA 4.34783
17 1USR SIA 4.34783
18 6F5W KG1 4.34783
19 1H5T TYD 4.34783
20 1C9K 5GP 4.44444
21 5DEX GLY 4.78261
22 3LE7 ADE 5.21739
23 1TUK PGM 5.97015
24 2Z48 A2G 6.08696
25 2Z48 NGA 6.08696
26 3L8H FX1 6.70391
27 4A8H PUW 10.4348
28 2XOC ADP 13.4783
29 3CTR MGP 17.8218
30 3GB5 FMN 35.6522
Pocket No.: 3; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2isj.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3K7S R52 2.23464
2 3R7F CP 3.04348
3 5TWB FAD 3.91304
4 4AVB ACO 3.91304
5 1H5S TMP 4.34783
6 1RYD GLC 5.65217
7 1JXN MFU 5.65217
8 5SXS NIZ 6.08696
9 5XVG 8FX 8.26087
10 4UZI IMD 12.1739
11 1HSR BHO 22.6087
Pocket No.: 4; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 2isj.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZQS XYP 2.6087
2 5UI2 SUC 4.78261
3 6A46 DCM 4.78261
4 3QDX A2G GAL 6.29371
5 3QDT A2G GAL 6.29371
6 1KNM LAT 9.23077
Pocket No.: 5; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 2isj.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1U26 IHS 2.17391
2 3MKN DNB 4.78261
3 3BP1 GUN 5.65217
4 2GU8 796 7.82609
Pocket No.: 6; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 9
This union binding pocket(no: 6) in the query (biounit: 2isj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3N75 G4P 3.91304
2 6AYU MLI 4.78261
3 2Q37 3AL 6.62983
4 5CC2 CKA 7.3913
5 4FGC PQ0 8.48485
6 5LWY OLB 9.34579
7 2QQD AG2 9.43396
8 4O4Z N2O 22.7273
9 3IWD M2T 26.4706
Pocket No.: 7; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2isj.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2H8Z 8CM 2.17391
2 4DZ1 DAL 7.82609
Pocket No.: 8; Query (leader) PDB : 2ISJ; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 2isj.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6FOG OXL 3.125
2 4RW3 TDA 8.26087
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