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Receptor
PDB id Resolution Class Description Source Keywords
5WAN 1.8 Å EC: 1.14.99.46 CRYSTAL STRUCTURE OF A FLAVOENZYME RUTA IN THE PYRIMIDINE CA PATHWAY ESCHERICHIA COLI FLAVOENZYME OXIDOREDUCTASE
Ref.: CATALYSIS OF A FLAVOENZYME-MEDIATED AMIDE HYDROLYSI J. AM. CHEM. SOC. V. 132 5550 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:406;
A:407;
A:408;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:403;
A:402;
A:405;
A:404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FMN A:409;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
URA A:401;
Valid;
none;
submit data
112.087 C4 H4 N2 O2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WAN 1.8 Å EC: 1.14.99.46 CRYSTAL STRUCTURE OF A FLAVOENZYME RUTA IN THE PYRIMIDINE CA PATHWAY ESCHERICHIA COLI FLAVOENZYME OXIDOREDUCTASE
Ref.: CATALYSIS OF A FLAVOENZYME-MEDIATED AMIDE HYDROLYSI J. AM. CHEM. SOC. V. 132 5550 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5WAN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5WAN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5WAN - 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
Ligand no: 2; Ligand: URA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 URA 1 1
2 TUL 0.5 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WAN; Ligand: URA; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 5wan.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 2WCJ M21 1.41844
3 5NG7 SER 1.67224
4 5JFL NAD 1.73697
5 3PE2 E1B 1.78042
6 1EIX BMQ 2.44898
7 1DBT U5P 2.51046
8 3QCJ NX4 2.90323
9 2X7J TPP 2.97767
10 2A14 SAH 3.04183
11 1KEV NDP 3.1339
12 5YJF SAH 3.16901
13 5YJF 8WO 3.16901
14 2OBF F83 3.46021
15 2OBF SAH 3.46021
16 1SO2 666 3.47395
17 5CSD ACD 3.77358
18 2O3Z AI7 4.05904
19 2EFJ SAH 4.16667
20 1DZK PRZ 4.4586
21 2NVA PL2 4.56989
22 5Z1N PEF 4.7619
23 5UUO GSH 4.77816
24 3DAK ANP 4.82759
25 5L4L 7OX 5.26316
26 1X8D RNS 5.76923
27 3KFC 61X 6.32411
28 5YJI SAH 6.69014
29 3FRQ ERY 7.17949
30 1PI5 SM2 10.6145
31 4NBT NAD 10.8333
32 4UTW RFW 11.7904
33 2Y7G AAE 13.1206
Pocket No.: 2; Query (leader) PDB : 5WAN; Ligand: URA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wan.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5WAN; Ligand: FMN; Similar sites found with APoc: 75
This union binding pocket(no: 3) in the query (biounit: 5wan.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5HSS 64Z 1.34771
2 5A04 BGC 1.47493
3 5KF6 TFB 1.48883
4 5KF6 FAD 1.48883
5 1G51 AMP 1.55172
6 1EK6 UPG 1.72414
7 1PCA CIT 1.73697
8 1PCA VAL 1.73697
9 2Z7I 742 1.76471
10 2G37 FAD 2.14067
11 6FCX FAD 2.23325
12 3KVY URA 2.26537
13 1X1Z BMP 2.38095
14 4JEJ 1GP 2.45902
15 5F7J ADE 2.5
16 5M42 FMN 2.50896
17 1DBT U5P 2.51046
18 2J5B TYE 2.87356
19 1XK5 TPG 2.94118
20 5W75 SUC 3.06122
21 4O8A FAD 3.47395
22 3R4S SLB 3.47395
23 4MIG G3F 3.47395
24 1TE2 PGA 3.53982
25 3APT FAD 3.54839
26 4NAE 1GP 3.55556
27 1FDJ 13P 3.58127
28 1UJP CIT 3.69004
29 6GWR FEW 3.80952
30 3LKF PC 4.01338
31 3H22 B53 4.0404
32 3E3U NVC 4.06091
33 5YSN 5AD 4.0678
34 3HAZ FAD 4.71464
35 4Y4V DAL 4.71976
36 4H6Q TFB 4.80769
37 4H6Q FAD 4.80769
38 3C8F MT2 4.89796
39 5ZRR 9J3 4.90566
40 4NMC FAD 4.96278
41 4NMC 2OP 4.96278
42 1GPE FAD 4.96278
43 4WOE ADP 4.96278
44 3EUF BAU 5.18293
45 5WGR FAD 5.21092
46 5T9C G3P 5.22388
47 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 5.26316
48 5EB4 FAD 5.45906
49 5X7Q GLC GLC GLC GLC 5.7072
50 1O9U ADZ 6
51 1VBO MAN MAN MAN 6.04027
52 3ZO7 K6H 6.38298
53 4RF7 ARG 6.45161
54 1ZPT FAD 6.57895
55 3OQJ 3CX 6.61479
56 3HCH RSM 7.53425
57 1M3U KPL 7.95455
58 5IFK HPA 8.01282
59 4TQK NAG 8.43672
60 1TIW FAD 9.42928
61 1TIW TFB 9.42928
62 5WS9 AMP 9.92556
63 2F6U CIT 10.2564
64 5EXK MET 10.8761
65 3FGC FMN 10.9859
66 5X2N ALA 11.5207
67 1VKF CIT 12.766
68 6FNU FAD 13.6364
69 5W3X ACO 13.75
70 3QH2 3NM 14.0271
71 5DYO FLU 16.9725
72 5AHW CMP 19.0476
73 3B4Y F42 20.2247
74 1RHC F42 ACN 27.5758
75 3B9O FMN 27.7916
Pocket No.: 4; Query (leader) PDB : 5WAN; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5wan.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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