Receptor
PDB id Resolution Class Description Source Keywords
3QTP 1.9 Å EC: 4.2.1.11 CRYSTAL STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ENTAMOEBA HISTOLYTICA GLYCOLYSIS ENOLASE LYASE
Ref.: STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ACTA CRYSTALLOGR.,SECT.D V. 67 619 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:437;
B:437;
 Valid;
Valid;
 none;
none;
 submit data
186.057 C3 H7 O7 P C([C@...
MG A:441;
B:441;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
SO4 A:438;
A:439;
A:440;
B:438;
B:439;
B:440;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QTP 1.9 Å EC: 4.2.1.11 CRYSTAL STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ENTAMOEBA HISTOLYTICA GLYCOLYSIS ENOLASE LYASE
Ref.: STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ACTA CRYSTALLOGR.,SECT.D V. 67 619 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 2PG 1 1
2 PEZ 0.642857 0.8
3 DG2 0.5625 0.939394
4 0V5 0.482759 0.705882
5 PEQ 0.482759 0.705882
6 G2H 0.481481 0.882353
7 XSP 0.451613 0.757576
8 036 0.439024 0.810811
9 035 0.439024 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QTP; Ligand: 2PG; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 3qtp.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AFS NAP 0.01931 0.41663 2.16718
2 3OZG SSI 0.007503 0.41843 2.4
3 4MIG G3F 0.04097 0.41582 2.72109
4 1ML4 PAL 0.01048 0.40696 3.24675
5 3DG6 MUC 0.001477 0.41651 3.26975
6 1R6W 164 0.0009646 0.46202 3.41615
7 2JBH 5GP 0.005111 0.41694 3.55556
8 2J4D FAD 0.03043 0.40388 3.85488
9 1KKR 2AS 0.0004835 0.47567 3.87409
10 1E6E FAD 0.0244 0.41786 4.08163
11 3MBI HSX 0.007765 0.40828 4.18118
12 2EV9 NAP 0.0202 0.41795 4.18251
13 3DER ALA LYS 0.0001807 0.42321 4.92754
14 1LYX PGA 0.01599 0.40024 6.45161
15 5BRP PNG 0.01256 0.40636 7.48299
16 1QK3 5GP 0.02503 0.40426 9.01288
17 1TKK ALA GLU 0.0001459 0.44092 9.01639
18 3DGB MUC 0.0009074 0.43304 9.42408
19 1RP0 AHZ 0.03992 0.40233 9.85915
20 4CPA GLY 0.02062 0.40674 10.5263
21 2C94 TSF 0.04588 0.40018 10.625
22 3ACC 5GP 0.003629 0.42402 11.0497
23 1H2T GDP 7MG 0.01299 0.40673 11.5385
24 3R1Z ALA DGL 0.0003233 0.44125 12.1372
25 1HGX 5GP 0.01063 0.40178 13.1148
Pocket No.: 2; Query (leader) PDB : 3QTP; Ligand: 2PG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qtp.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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