Receptor
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:503;
Valid;
none;
submit data
186.057 C3 H7 O7 P C([C@...
MG A:501;
A:502;
B:501;
B:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PEP B:503;
Valid;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
TRS A:504;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZCW 1.99 Å EC: 4.2.1.11 STRUCTURE OF HUMAN ENOLASE 2 IN COMPLEX WITH SF2312 HOMO SAPIENS ENOLASE GAMMA GLYCOLYSIS NEURON SPECIFIC ENOLASE INHIBITOLYASE INHIBITOR COMPLEX
Ref.: SF2312 IS A NATURAL PHOSPHONATE INHIBITOR OF ENOLAS NAT.CHEM.BIOL. V. 12 1053 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
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
Ligand no: 2; Ligand: PEP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PEP 1 1
2 UVW 0.44 0.709677
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZCW; Ligand: 4NG; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 4zcw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AG5 ADP 0.02386 0.4 1.53061
2 4PPF FLC 0.01879 0.40958 1.71429
3 3QDK QDK 0.002953 0.44473 2.27273
4 1FHX 4IP 0.02068 0.40103 2.32558
5 3WGT FAD 0.0386 0.40324 2.59366
6 3WGT QSC 0.04049 0.40292 2.59366
7 2E4G TRP 0.01304 0.41116 2.72727
8 2OFW ADX 0.007807 0.42871 2.88462
9 1JJE BYS 0.01097 0.40024 3.15315
10 4AVB CMP 0.01095 0.40202 3.3033
11 3ZNN 4WL 0.02788 0.41601 3.7464
12 3ZNN FAD 0.02788 0.41601 3.7464
13 2CBZ ATP 0.01776 0.40472 3.79747
14 4OFG PCG 0.002406 0.43264 4.16667
15 3WMX THR 0.02061 0.40489 4.46927
16 4QM7 GTP 0.004955 0.42252 4.67836
17 5C79 PBU 0.005036 0.43645 5.33333
18 4H8N NDP 0.01916 0.40446 5.48387
19 3UIE ANP 0.006128 0.40078 5.5
20 3BY9 SIN 0.01822 0.40741 5.76923
21 4YDS ATP 0.01367 0.41012 6.14035
22 1UPR 4IP 0.002436 0.43005 6.50407
23 5BV6 35G 0.004382 0.41637 6.57895
24 4JZB P2H 0.01096 0.40199 8.01105
25 4WZA ACP 0.03977 0.40872 8.63636
26 4WZA ADP 0.03977 0.40872 8.63636
27 3SHR CMP 0.006268 0.41764 9.36455
28 1UNQ 4IP 0.01146 0.41573 10.4
29 1TKK ALA GLU 0.0005781 0.44285 10.6557
30 1JJ7 ADP 0.01564 0.41159 11.1538
31 5KJZ PCG 0.004663 0.41104 12
32 3R1Z ALA DGL 0.001857 0.42275 13.6364
Pocket No.: 2; Query (leader) PDB : 4ZCW; Ligand: 4NG; 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: 4zcw.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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