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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 MAE 1 1
2 FUM 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 with APoc: 173
This union binding pocket(no: 1) in the query (biounit: 5bwd.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2E2P ADP 1.67224
2 5LI9 ACP 1.71429
3 4IOK ADP 1.78891
4 1PA9 CSN 2.11268
5 2A92 NAI 2.18069
6 5J5Z FAD 2.21774
7 5MW4 5JU 2.69461
8 2OO8 RAJ 2.83912
9 1QPG MAP 2.89157
10 2BL9 CP6 2.94118
11 2BL9 NDP 2.94118
12 1J3I NDP 3.21429
13 1J3I WRA 3.21429
14 4DHY GLC 3.33333
15 3SIG AR6 3.33333
16 5TV6 PML 3.33333
17 4N02 FNR 3.36134
18 3K5I ADP 3.47395
19 3K5I AIR 3.47395
20 2Z4T C5P 3.50195
21 2YAB AMP 3.60111
22 2WOE AR6 3.67893
23 3GZ8 APR 3.7037
24 5TC4 NAD 3.79747
25 1T3D CYS 4.15225
26 6GAS FAD 4.22961
27 2QTZ FAD 4.26716
28 1Y7P RIP 4.4843
29 3ORK AGS 4.50161
30 1QAN SAH 4.5082
31 2V1O COA 4.63576
32 1Z82 NDP 4.77612
33 1O5I NAD 4.81928
34 1SOW NAD 4.87805
35 4UZI IMD 4.93274
36 3SLS ANP 4.93421
37 5FM0 WAQ 5
38 3WLE NAD 5
39 3WXL ADP 5
40 2Q1S NAI 5
41 4XOE KGM 5
42 1EGD FAD 5
43 5AB1 BCD TA5 HP6 MAN 5
44 3VEH 0GA 5
45 5A3T MMK 5
46 5OJ7 AR6 5
47 5MW8 ATP 5
48 5K0A FAD 5.15152
49 4JDR FAD 5.27426
50 4LRJ ANP 5.32544
51 5YRF GLC GLC 5.6338
52 5THZ SAH 5.67901
53 6F6E PLM 5.6962
54 1VQ2 DDN 5.69948
55 4UX9 ANP 6.04396
56 5A6N U7E 6.36042
57 1AKY AP5 6.36364
58 3N26 ARG 6.50407
59 3TDV GDP 6.66667
60 5VKT NAP 6.66667
61 3MB5 SAM 6.66667
62 5OC1 FAD 6.66667
63 2DFV NAD 6.66667
64 1DJL NAP 6.66667
65 2NV2 GLN 6.66667
66 3ZG6 APR 6.66667
67 3GFB NAD 6.66667
68 5I7S E9P 6.88406
69 5I7S NAD 6.88406
70 2GC0 PAN 6.91489
71 1MFI FHC 7.01754
72 6C8X BVR 7.07071
73 3BNK FMN 7.14286
74 1Z45 NAD 7.15308
75 4UP3 FAD 7.32484
76 1US5 GLU 7.64331
77 1S17 GNR 7.77778
78 5ULP KB1 7.83582
79 1WY7 SAH 8.21256
80 4NJH 2K8 8.26087
81 4NJH SAM 8.26087
82 1BZL FAD 8.33333
83 5JFL NAD 8.33333
84 1B7Y FYA 8.33333
85 2XMY CDK 8.33333
86 2HQM FAD 8.33333
87 5CXX FER 8.33333
88 4QYS PLR 8.33333
89 1L7E NAI 8.33333
90 1O94 ADP 8.33333
91 3OTI C0T 8.33333
92 1FQ5 0GM 8.33333
93 5HCF BGC 8.33333
94 3GYT DL4 8.33333
95 3A1C ACP 8.36237
96 1WPV HIS 8.84354
97 5NUE NAD 9.03614
98 2O4N TPV 9.09091
99 1S8G DAO 9.09091
100 3ALN ANP 9.48012
101 5E2N V14 9.5057
102 4ONA UW1 10
103 4CLI 5P8 10
104 5WKC F50 10
105 2H04 4UN 10
106 4D9C PMP 10
107 2EB5 OXL 10
108 3T3C 017 10.101
109 3HGM ATP 10.2041
110 4CNG SAH 10.9804
111 1KGI T4A 11.0236
112 4KXQ APR 11.3879
113 4C3Y FAD 11.6667
114 4QWT ACD 11.6667
115 4C3Y ANB 11.6667
116 3CTY FAD 11.6667
117 3Q87 SAM 11.6667
118 5OMY 9YE 11.6667
119 1V9A SAH 11.6667
120 2EG5 XTS 11.6667
121 3O84 HTJ 11.6667
122 1XVV CCQ 11.7647
123 5HWV MBN 12.3077
124 5N87 N66 12.4601
125 2F5Z FAD 12.5
126 3AAQ ARU 13.3333
127 1BW9 PPY 13.3333
128 1QY1 PRZ 13.3333
129 5DRB 5FJ 13.3333
130 1C1X HFA 13.3333
131 3P7N FMN 13.3333
132 3UDZ ADP 13.3333
133 4ZAD 4LU 13.3333
134 3TEG DAH 15
135 1KYA XYD 15
136 4M8X KGQ 15.1515
137 1DL7 NCH 16.0714
138 2WPF FAD 16.6667
139 6H3O FAD 16.6667
140 1FEC FAD 16.6667
141 3RYC GTP 16.6667
142 5EIB GTP 16.6667
143 1ON3 MCA 16.6667
144 5MDH NAD 16.6667
145 1M0W ANP 16.6667
146 4LNU GTP 16.6667
147 4AT0 FAD 18.3333
148 1OFD FMN 18.3333
149 3ETH ATP 18.3333
150 5LNE A2G GAL 18.3333
151 1KHZ ADV 18.3333
152 3WR7 COA 18.3333
153 2VBF TPP 18.3333
154 3BXF 13P 18.8235
155 2RAB FAD 20
156 2VVM FAD 20
157 4FL3 ANP 20
158 5DMZ ADP 20
159 1PJS SAH 20
160 5ODQ FAD 20.0669
161 2OJW ADP 21.6667
162 1DZK PRZ 23.3333
163 5GSN NAP 23.3333
164 1IT7 GUN 25
165 4IX4 ADP 26.6667
166 1VQW FAD 26.6667
167 2GVC FAD 26.6667
168 4EIL NDP 30
169 1FM9 570 32
170 1RDT 570 32
171 2NYA MGD 33.3333
172 4A62 ANP 41.1765
173 1QIN GIP 41.6667
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