Receptor
PDB id Resolution Class Description Source Keywords
5BWD 2 Å EC: 4.1.99.11 BENZYLSUCCINATE ALPHA-GAMMA BOUND TO FUMARATE THAUERA AROMATICA COMPLEX RADICAL DISORDER LYASE
Ref.: SUBSTRATE-BOUND STRUCTURES OF BENZYLSUCCINATE SYNTH REVEAL HOW TOLUENE IS ACTIVATED IN ANAEROBIC HYDROC DEGRADATION. J.BIOL.CHEM. V. 290 22398 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGE A:906;
A:905;
A:908;
A:903;
A:904;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
FUM A:901;
Valid;
none;
submit data
116.072 C4 H4 O4 C(=C/...
TRS A:902;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
PG4 A:907;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BWD 2 Å EC: 4.1.99.11 BENZYLSUCCINATE ALPHA-GAMMA BOUND TO FUMARATE THAUERA AROMATICA COMPLEX RADICAL DISORDER LYASE
Ref.: SUBSTRATE-BOUND STRUCTURES OF BENZYLSUCCINATE SYNTH REVEAL HOW TOLUENE IS ACTIVATED IN ANAEROBIC HYDROC DEGRADATION. J.BIOL.CHEM. V. 290 22398 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BWD - FUM C4 H4 O4 C(=C/C(=O)....
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 5BWD - FUM C4 H4 O4 C(=C/C(=O)....
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 5BWD - FUM C4 H4 O4 C(=C/C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FUM 1 1
2 MAE 1 1
3 CCU 0.5625 1
4 GLV 0.5 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BWD; Ligand: FUM; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 5bwd.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IOK ADP 0.0111 0.45911 1.78891
2 5MW4 5JU 0.0444 0.40625 2.69461
3 1R37 NAD 0.04242 0.43342 3.33333
4 4DHY GLC 0.03462 0.40892 3.33333
5 5TV6 PML 0.0114 0.40604 3.33333
6 3K5I ADP 0.01302 0.4187 3.47395
7 3K5I AIR 0.0255 0.41712 3.47395
8 2YAB AMP 0.0194 0.40834 3.60111
9 2WOE AR6 0.01975 0.41158 3.67893
10 3GZ8 APR 0.02014 0.41062 3.7037
11 3SLS ANP 0.02912 0.40132 4.93421
12 3ICC NAP 0.02388 0.44627 5
13 4XOE KGM 0.007334 0.41171 5
14 3VEH 0GA 0.02778 0.40256 5
15 5A3T MMK 0.04349 0.40233 5
16 5MW8 ATP 0.03139 0.40115 5
17 4LRJ ANP 0.01322 0.41205 5.32544
18 5THZ SAH 0.0204 0.40795 5.67901
19 5A6N U7E 0.005907 0.43415 6.36042
20 3N26 ARG 0.0131 0.40536 6.50407
21 5VKT NAP 0.01562 0.42835 6.66667
22 2DFV NAD 0.02561 0.41358 6.66667
23 1DJL NAP 0.04296 0.40707 6.66667
24 2NV2 GLN 0.01157 0.40449 6.66667
25 3ZG6 APR 0.02706 0.40214 6.66667
26 1MFI FHC 0.005932 0.40449 7.01754
27 1S17 GNR 0.02719 0.4012 7.77778
28 2XMY CDK 0.04311 0.42621 8.33333
29 2HQM FAD 0.02904 0.42407 8.33333
30 5HCF BGC 0.01269 0.4044 8.33333
31 2O4N TPV 0.02 0.41594 9.09091
32 1S8G DAO 0.01417 0.4058 9.09091
33 3ALN ANP 0.02105 0.40181 9.48012
34 4QJP V1F 0.02931 0.40608 9.5057
35 4CLI 5P8 0.03247 0.42121 10
36 2H04 4UN 0.01826 0.40761 10
37 4D9C PMP 0.03365 0.40256 10
38 3T3C 017 0.04211 0.40154 10.101
39 3HGM ATP 0.02957 0.40002 10.2041
40 4CNG SAH 0.02867 0.41036 10.9804
41 1KGI T4A 0.007739 0.43508 11.0236
42 4KXQ APR 0.01867 0.41518 11.3879
43 4C3Y FAD 0.02027 0.42992 11.6667
44 4C3Y ANB 0.02399 0.42992 11.6667
45 4QWT ACD 0.01294 0.42675 11.6667
46 3Q87 SAM 0.02011 0.41327 11.6667
47 5HWV MBN 0.01201 0.4029 12.3077
48 5N87 N66 0.002201 0.47922 12.4601
49 2F5Z FAD 0.02529 0.42966 12.5
50 1C1X HFA 0.006082 0.42417 13.3333
51 1QY1 PRZ 0.01678 0.41452 13.3333
52 3UDZ ADP 0.02484 0.40144 13.3333
53 4ZAD 4LU 0.03691 0.40109 13.3333
54 1FEC FAD 0.02866 0.42788 16.6667
55 3RYC GTP 0.03526 0.41026 16.6667
56 1ON3 MCA 0.02956 0.40623 16.6667
57 1M0W ANP 0.02029 0.40204 16.6667
58 4LNU GTP 0.04019 0.40121 16.6667
59 5VQ4 ICS 0.01594 0.42282 18.3333
60 3ETH ATP 0.01559 0.4166 18.3333
61 5LNE A2G GAL 0.004804 0.41206 18.3333
62 3BXF 13P 0.01474 0.41239 18.8235
63 2VVM FAD 0.02902 0.42231 20
64 4FL3 ANP 0.01814 0.41315 20
65 1IT7 GUN 0.01563 0.40326 25
66 4IX4 ADP 0.01228 0.42084 26.6667
67 1VQW FAD 0.02697 0.41777 26.6667
68 2GVC FAD 0.02716 0.41762 26.6667
69 4EIL NDP 0.04094 0.40103 30
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