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Receptor
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
SIN A:701;
A:801;
Valid;
Valid;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3E4O - SIN C4 H6 O4 C(CC(=O)O)....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E4O; Ligand: SIN; Similar sites found with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 3e4o.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 1X54 4AD 0.655738
3 3OZV FAD 1.63934
4 1ZGD NAP 1.63934
5 3OZV ECN 1.63934
6 1A99 PUT 1.63934
7 3N29 GOL 1.63934
8 1B8O IMH 1.76056
9 4R2M ANP 1.89873
10 1P9B HDA 1.96721
11 3JQQ FAD 1.96721
12 1JGT CMA 1.96721
13 3TTM PUT 1.96721
14 3B9A NAG NAG NAG NAG NAG NAG 2.29508
15 1EBG PAH 2.29508
16 2AL2 2PG 2.29508
17 2AL2 PEP 2.29508
18 6F3M NAD 2.29508
19 5AYV KPL 2.29508
20 4CCW VKC 2.34114
21 1OTH PAO 2.62295
22 4UBT 3G6 2.62295
23 3ZOK NAD 2.62295
24 2P53 NNG 2.62295
25 3IAE D7K 2.95082
26 5GUD NDP 2.95082
27 4IXH IMP 2.95082
28 5EYG NAP 3.01887
29 1J0D 5PA 3.27869
30 4DQL FAD 3.27869
31 1RRC ADP 3.32226
32 5LV1 78T 3.57143
33 5JVB 2PO 3.57143
34 3AJ4 SEP 3.57143
35 4D04 FAD 3.60656
36 4D04 NAP 3.60656
37 5GXU FAD 3.60656
38 1N9G NAP 3.60656
39 3CRZ FAD 3.89105
40 1IWE IMP 3.93443
41 3WG6 NDP 3.93443
42 2VNI A2P 4.04412
43 2VNI FAD 4.04412
44 3ZL8 ADP 4.11899
45 6ER9 FAD 4.2623
46 1QF5 RPL 4.2623
47 1QF5 GDP 4.2623
48 5O4J SAH 4.37956
49 5O4J 9KH 4.37956
50 1OJ7 NZQ 4.59016
51 4QM7 GTP 4.67836
52 4G1V FAD 4.91803
53 4AP9 1PS 4.97512
54 2JLR ANP 5.09978
55 1EWY FAD 5.10204
56 3FHI ANP 5.19481
57 4B4D FAD 5.72519
58 2VOH CIT 5.73248
59 1SM4 FAD 5.74324
60 5O2J 2PO 5.86081
61 4REL KMP 5.90164
62 4NE2 SH2 5.90164
63 5H5J FAD 6.18557
64 5X0J AMP 6.19835
65 1DUV PSQ 6.22951
66 2C6Q IMP 6.22951
67 3R5W F42 6.25
68 5AHM IMP 6.55738
69 3U2U UDP 6.84411
70 5XQL C2E 6.87285
71 4DEC UDP 6.88525
72 4DEC 3PG 6.88525
73 4WQM FAD 6.88525
74 6F5W KG1 6.88525
75 1GQY ACP 6.88525
76 4OJ8 AKG 7.16724
77 4OJ8 2TQ 7.16724
78 5GMD AGS 7.21311
79 5Y6N ADP 7.21311
80 5YJF SAH 7.39437
81 5UAV NDP 7.54098
82 5UAV TFB 7.54098
83 1FIQ MTE 7.86885
84 2OG2 MLI 8.19672
85 2X7J TPP 8.19672
86 3LA3 2FT 8.23045
87 3B9Q MLI 8.27815
88 3R5Y F42 8.84354
89 5ITZ GTP 8.86918
90 2BLE 5GP 9.18033
91 4MRT COA 9.91379
92 2I5F 5IP 10.0917
93 4JBI NDP 10.1639
94 4KM2 TOP 11.1732
95 4CVN ADP 11.6788
96 3WXL ADP 12.7869
97 5DXV NAP 14.1026
98 1IYE PGU 15.4098
99 5HV7 RBL 16.0656
100 2J5V PCA 16.3934
101 2YC5 6BC 18.4211
Pocket No.: 2; Query (leader) PDB : 3E4O; Ligand: SIN; 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: 3e4o.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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