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Receptor
PDB id Resolution Class Description Source Keywords
2PW0 1.57 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF TRANS-ACONITATE BOUND TO METHYLACONITAT ISOMERASE PRPF FROM SHEWANELLA ONEIDENSIS SHEWANELLA ONEIDENSIS PROPIONATE CATABOLISM DIAMINOPIMELATE EPIMERASE LIKE ACONIBINDING UNKNOWN FUNCTION
Ref.: THE THREE-DIMENSIONAL CRYSTAL STRUCTURE OF THE PRPF OF SHEWANELLA ONEIDENSIS COMPLEXED WITH TRANS-ACONI INSIGHTS INTO ITS BIOLOGICAL FUNCTION. PROTEIN SCI. V. 16 1274 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:2046;
A:2047;
A:2048;
B:2045;
B:2049;
B:2050;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
TRC A:2001;
B:2002;
Valid;
Valid;
none;
none;
submit data
176.124 C6 H8 O6 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PW0 1.57 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF TRANS-ACONITATE BOUND TO METHYLACONITAT ISOMERASE PRPF FROM SHEWANELLA ONEIDENSIS SHEWANELLA ONEIDENSIS PROPIONATE CATABOLISM DIAMINOPIMELATE EPIMERASE LIKE ACONIBINDING UNKNOWN FUNCTION
Ref.: THE THREE-DIMENSIONAL CRYSTAL STRUCTURE OF THE PRPF OF SHEWANELLA ONEIDENSIS COMPLEXED WITH TRANS-ACONI INSIGHTS INTO ITS BIOLOGICAL FUNCTION. PROTEIN SCI. V. 16 1274 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2PW0 - TRC C6 H8 O6 C(C(CC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 2PW0 - TRC C6 H8 O6 C(C(CC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2PW0 - TRC C6 H8 O6 C(C(CC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 TRC 1 1
2 HCT 0.518519 0.833333
3 DMR 0.478261 0.666667
4 LMR 0.478261 0.666667
5 MLT 0.478261 0.666667
6 3HG 0.454545 0.7
7 MYQ 0.407407 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 2pw0.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1P9B IMO 1.76322
2 3B1J NAD 1.76991
3 3RIY NAD 1.8315
4 4ARU TLA 2.01511
5 3ETG GLU 2.01511
6 3ETG NDP 2.01511
7 4MXP DB4 2.13415
8 1G5N UAP SGN IDS SGN 2.20126
9 5ECP JAA 2.24215
10 5ECP MET 2.24215
11 2XTZ GSP 2.25989
12 6FQZ 6PG 2.267
13 1GZ6 NAI 2.50784
14 2GFD RDA 2.54237
15 3NW7 LGV 2.60586
16 2DM6 IMN 3.003
17 2DM6 NAP 3.003
18 2X0K PPV 3.02267
19 3FQ8 PMP 3.02267
20 3FWN 6PG 3.02267
21 5A0R ACE GLU VAL ASN PRO 3.0303
22 5X1M THG 3.27456
23 1E96 GTP 3.44828
24 1W62 PYC 3.52645
25 6BCB GSP 3.78378
26 1KMQ GNP 3.80435
27 5ZCM NDP DTT 3.81232
28 3VZS NAP 3.89105
29 4XOI GTP 4.07407
30 1FQK GDP 4.08163
31 1YZQ GNP 4.11765
32 6D5V GNP 4.19162
33 6D55 GNP 4.19162
34 6D5L GNP 4.19162
35 6BVM GNP 4.19162
36 6D5E GNP 4.19162
37 6D5G GNP 4.19162
38 1XMV ADP 4.21348
39 1MXI SAH 4.375
40 1CER NAD 4.53172
41 6BCA GSP 4.63576
42 4B7X NAP 4.7619
43 4YRY FAD 4.78589
44 1J2J GTP 4.81928
45 3ZVS MLI 5
46 4UTW RFW 5.03778
47 5GJO PLP 5.07614
48 3GJX GTP 5.09259
49 2GBB CIT 5.12821
50 4R81 FMN 5.33981
51 3RDE OYP 5.54156
52 1H0H 2MD 5.60748
53 1VG8 GNP 5.7971
54 4BMO FMN 5.88235
55 2NYA MGD 6.04534
56 4ZM4 PLP 6.29723
57 3Q9L ATP 6.53846
58 4ZOH FAD 6.54762
59 2W1A TSA 6.66667
60 4YSX MLI 6.73759
61 2AE2 PTO 6.92308
62 2AE2 NAP 6.92308
63 1H5R THM 7.16724
64 1EP2 FMN 7.66284
65 3WDM ADN 7.66284
66 1RM4 NDP 8.30861
67 2Q4W FAD 8.31234
68 5DI9 GNP 8.43882
69 5UWT GNP 8.43882
70 5UWU GNP 8.43882
71 5UWQ GNP 8.43882
72 5UWI GNP 8.43882
73 5UWS GNP 8.43882
74 5UWP GNP 8.43882
75 1CS4 GSP 8.49057
76 3QV1 NAD 8.53659
77 6MB9 NMY 8.75912
78 1IBR GNP 8.81612
79 4Z0H NAD 8.98204
80 3V1Y NAD 9.79228
81 1OFD AKG 12.0907
82 4EN4 GT1 12.1795
83 4EN4 ATP 12.1795
84 2F5Z FAD 15.625
85 5ODQ 9SB 15.7143
86 6CIT GNP 19.0476
87 2J59 GTP 19.0476
88 2ZFZ ARG 20.2532
89 6F9Q NAD 20.5882
90 5UWJ GNP 40
Pocket No.: 2; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 2pw0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5BUK FAD 1.25945
2 6F5W KG1 1.89702
3 3C3N FMN 2.24359
4 1G0N PHH 2.267
5 1G0N NDP 2.267
6 4WNK 453 2.267
7 3GYQ SAM 2.57353
8 4AUA 4AU 2.9316
9 1EXB NDP 3.8835
10 4OOE NDP 3.9604
11 1E1M FAD 4.13043
12 1E1M NAP 4.13043
13 3H86 AP5 4.16667
14 3MJY FMN 4.33526
15 3MJY IJZ 4.33526
16 2QTV GNP 6.12245
17 3HRD FAD 6.75676
18 1IA9 ANP 6.78571
19 1EP2 ORO 7.66284
20 1VJT NAD 7.80856
21 2FAV APR 8.33333
22 3OIX FMN 11.0145
Pocket No.: 3; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 2pw0.bio4) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z0G 5GP 2.51889
2 4HAT GNP 5.09259
3 5UWH GNP 8.43882
4 5DIF GNP 8.43882
5 5DHF GNP 8.43882
6 5UWO GNP 30
Pocket No.: 4; Query (leader) PDB : 2PW0; Ligand: TRC; 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: 2pw0.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2pw0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2pw0.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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