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Receptor
PDB id Resolution Class Description Source Keywords
1PDZ 2.2 Å EC: 4.2.1.11 X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER ENOLASE HOMARUS GAMMARUS LYASE (CARBON-OXYGEN)
Ref.: X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER BIOCHEMISTRY V. 34 12513 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:440;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
PGA A:439;
Valid;
none;
Ki = 0.2 mM
156.031 C2 H5 O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PDZ 2.2 Å EC: 4.2.1.11 X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER ENOLASE HOMARUS GAMMARUS LYASE (CARBON-OXYGEN)
Ref.: X-RAY STRUCTURE AND CATALYTIC MECHANISM OF LOBSTER BIOCHEMISTRY V. 34 12513 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)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: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 PAE 0.416667 0.806452
8 EFS 0.416667 0.741935
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PDZ; Ligand: PGA; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 1pdz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4MN3 ACE PHE ALA TYR M3L SER NH2 None
2 4OE4 NAD 1.38249
3 5BO9 SIA GAL NGS 1.54799
4 4DEC UDP 1.74419
5 4DEC 3PG 1.74419
6 4YWV SSN 1.84332
7 3BL7 DD1 1.99336
8 2AOT SAH 2.05479
9 1JQD SAH 2.05479
10 5KF6 NAD 2.07373
11 3JZ4 NAP 2.07373
12 4OFG PCG 2.08333
13 4ONC 40B 2.11268
14 5KBZ 3B2 2.12202
15 4OUJ LBT 2.28013
16 2R09 4IP 2.30548
17 2R0D 4IP 2.30548
18 1FHX 4IP 2.32558
19 2G50 PYR 2.53456
20 2Y5D NAP 2.53456
21 3EYA TDP 2.53456
22 1HV9 COA 2.53456
23 2WSI FAD 2.53456
24 5X8I SQZ 2.60116
25 2BW7 ECS 2.73973
26 2BW7 APC 2.73973
27 4Y85 499 3.01205
28 2HJR APR 3.04878
29 3W0O HY0 3.15186
30 3W0O ADP 3.15186
31 1K97 ASP 3.22581
32 1K97 CIR 3.22581
33 4NS3 NAD 3.22581
34 4IPH 1FJ 3.25203
35 4LH0 GLV 3.68664
36 1EZ0 NAP 3.68664
37 3HL4 CDC 3.81356
38 2QIA U20 3.81679
39 4WP9 ZDA 3.9548
40 3HQP ATP 4.14747
41 2WOX NDP 4.14747
42 2WME NAP 4.14747
43 5A3T MMK 4.37788
44 4IRX INS 4.39189
45 1O94 AMP 4.60829
46 4UTG ANP 4.62428
47 1VLH PNS 4.62428
48 3NBC LAT 4.72973
49 1CLU DBG 4.81928
50 2VG1 FPP 4.82456
51 3TLJ SAH 4.82574
52 5JFL NAD 4.83871
53 5UCD NAP 4.83871
54 4AZW ATP 4.83871
55 2QV6 GTP 4.85075
56 4MZQ 1VU 4.86111
57 1GR0 NAD 4.90463
58 3LOO B4P 4.93151
59 4C8E C5P 4.94506
60 1JQ3 AAT 5.06757
61 5CKW ANP 5.06912
62 1T90 NAD 5.06912
63 3GE7 AFQ 5.18135
64 5N9X ATP 5.29954
65 2QE0 NAP 5.52995
66 5L2M 6ZY 5.76037
67 4GA6 AMP 5.76037
68 4B0T ADP 5.99078
69 4Z87 GDP 5.99078
70 3I3X U22 6.17761
71 5L13 6ZE 6.2212
72 1ZHX HC3 6.45161
73 3T0W DIW 6.50407
74 1CS4 FOK 6.60377
75 1CS4 101 6.60377
76 3OII SAH 6.71937
77 4KAX 4IP 6.8323
78 1RV0 NDG 6.875
79 2V77 PAY 7.11974
80 1J0D 5PA 7.33138
81 3FGC FMN 7.53012
82 5FAL SKT 8.06452
83 5FAL COA 8.06452
84 6C99 EQY 8.08081
85 5XK9 GST 8.18966
86 5XK9 DMA 8.18966
87 6HOY TSN 8.27815
88 1UXG FUM 8.41424
89 1UXG NAD 8.41424
90 5NBW 8SK 8.52535
91 1V3S ATP 8.62069
92 3ZVS MLI 8.75
93 5N2F 8HW 8.87097
94 6G9I CXX 9.09091
95 2WLG SOP 9.30233
96 1UPR 4IP 9.7561
97 1KY8 NAP 10.8295
98 1UNQ 4IP 11.2
99 4LO2 GAL BGC 11.5646
100 5HVA DUP 12.1429
101 5OYH T99 12.4352
102 2JG8 SEP 12.6866
103 1KNM LAT 13.0769
104 4G9N NGA 13.986
105 1LOR BMP 14.0351
106 3H0L ADP 14.8936
107 1W8S FBP 15.2091
108 5AE9 OKO 16.3594
109 5TWJ SAM 19.7531
Pocket No.: 2; Query (leader) PDB : 1PDZ; Ligand: PGA; 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: 1pdz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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