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 26 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 24 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 18 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 MLT 0.478261 0.666667
4 LMR 0.478261 0.666667
5 DMR 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2pw0.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 2pw0.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BUK FAD 0.04636 0.40983 1.25945
2 2XTZ GSP 0.02924 0.40079 2.25989
3 1G0N PHH 0.04022 0.41076 2.267
4 5A0R ACE GLU VAL ASN PRO 0.02653 0.40568 3.0303
5 1AZT GSP 0.02335 0.40986 3.23383
6 1W62 PYC 0.01071 0.40625 3.52645
7 2QTV GNP 0.02309 0.4046 6.12245
8 4YSX MLI 0.008837 0.41296 6.73759
9 1VJT NAD 0.01895 0.40417 7.80856
10 2FAV APR 0.01501 0.41705 8.33333
11 3OIX FMN 0.01701 0.41137 11.0145
Pocket No.: 3; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found: 26
This union binding pocket(no: 3) in the query (biounit: 2pw0.bio4) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RIY NAD 0.01425 0.42931 1.8315
2 4MXP DB4 0.02527 0.40013 2.13415
3 2B4G FMN 0.03618 0.40127 2.52366
4 2GFD RDA 0.02809 0.40357 2.54237
5 3NW7 LGV 0.04831 0.41307 2.60586
6 2Q8M FBP 0.0191 0.40518 3.01205
7 3FWN 6PG 0.02934 0.40138 3.02267
8 1E96 GTP 0.02681 0.41011 3.44828
9 1KMQ GNP 0.01779 0.41752 3.80435
10 1YZQ GNP 0.03136 0.40852 4.11765
11 1XMV ADP 0.01369 0.40869 4.21348
12 5GJO PLP 0.01844 0.40301 5.07614
13 4HAT GNP 0.006518 0.44924 5.09259
14 3GJX GTP 0.01233 0.43254 5.09259
15 2GBB CIT 0.01595 0.40094 5.12821
16 4R81 FMN 0.02209 0.40889 5.33981
17 3RDE OYP 0.01331 0.42175 5.54156
18 1VG8 GNP 0.03508 0.40461 5.7971
19 4BMO FMN 0.0238 0.41297 5.88235
20 2W1A TSA 0.00954 0.41488 6.66667
21 2AE2 NAP 0.03889 0.41807 6.92308
22 2Q4W FAD 0.03146 0.41361 8.31234
23 5UWT GNP 0.005967 0.4501 8.43882
24 5UWI GNP 0.006264 0.44879 8.43882
25 5UWP GNP 0.007647 0.44525 8.43882
26 1OFD AKG 0.04908 0.40791 12.0907
Pocket No.: 4; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2PW0; Ligand: TRC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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