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 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
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: 101
This union binding pocket(no: 1) in the query (biounit: 1pdz.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01124 0.41641 None
2 1UO4 PIH 0.01537 0.40097 None
3 3R6K FUC GAL GLA 0.0005622 0.43118 1.31148
4 1X54 4AD 0.001323 0.47553 1.84332
5 2BLE 5GP 0.04058 0.43075 1.90736
6 1HQL GLA MBG 0.0006303 0.43457 1.94553
7 3TKA CTN 0.000417 0.49197 2.01729
8 1U5V ATP 0.003217 0.44772 2.1978
9 1IS3 LAT 0.001445 0.41772 2.22222
10 4RNV HBA 0.01967 0.4039 2.25
11 4OUJ LBT 0.003867 0.41091 2.28013
12 3ZGE ASP 0.0007724 0.44342 2.30415
13 1YOE RIB 0.0003255 0.40224 2.48447
14 1O9U ADZ 0.00981 0.40237 2.57143
15 2P69 PLP 0.0003087 0.41933 2.61438
16 3BLI PYR 0.0009222 0.42755 2.67062
17 2Q8H TF4 0.004443 0.41812 2.7027
18 3FPZ AHZ 0.01828 0.45878 2.76074
19 3SUC ATP 0.009663 0.44898 2.76498
20 1H16 PYR 0.001211 0.4349 2.76498
21 1RYI GOA 0.001113 0.47676 2.87958
22 3B8I OXL 0.003742 0.43047 3.13589
23 4M5P MLA 0.007396 0.41626 3.1941
24 3L24 GOA 0.003448 0.42315 3.22581
25 2XI7 XI7 0.0001206 0.51595 3.26087
26 2X2T GAL NGA 0.005527 0.41378 3.26797
27 3IHB TRS 0.0008167 0.45833 3.45622
28 1KC7 PPR 0.003817 0.40127 3.45622
29 3BY8 MLT 0.001044 0.42601 3.52113
30 2BZ1 TAU 0.0009085 0.47167 3.57143
31 1PEA ACM 0.006083 0.40431 3.63636
32 1UWZ THU 0.01046 0.4191 3.67647
33 2JGS BTN 0.000369 0.40261 3.84615
34 1FDJ G3P 0.0006958 0.48659 3.85675
35 3DAG FEG 0.005685 0.44594 3.91061
36 2YIV YIV 0.001099 0.43674 3.91705
37 2GWD GLU 0.0001452 0.40555 3.91705
38 4A3X LAT 0.0007238 0.4541 3.96476
39 4F8L GAL 0.001328 0.46334 4.13793
40 1Z42 HBA 0.01239 0.41695 4.14201
41 1IYE PGU 0.0009412 0.49216 4.20712
42 1G0V NAG 0.01263 0.41233 4.25532
43 3W8S GSH 0.0002085 0.42573 4.36893
44 1HFA PIO 0.00006239 0.57854 4.49827
45 5D63 FUC GLA GLA 0.0003994 0.42545 4.77816
46 2ZWS PLM 0.0001226 0.51558 4.83871
47 2Q3M MLA 0.006804 0.40965 4.90798
48 1R5A GTS 0.00004041 0.42901 5.04587
49 1QO0 BMD 0.001636 0.40127 5.10204
50 2YD6 FLC 0.0004514 0.49214 5.18868
51 4B16 NAG 0.008764 0.41272 5.26316
52 3BHO B4P 0.006034 0.42051 5.28846
53 2R00 OEG 0.003794 0.40352 5.35714
54 3GM5 CIT 0.001188 0.40997 5.66038
55 4N7U 2JA 0.00995 0.40209 5.78947
56 1PTR PRB 0.002192 0.40974 6
57 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.02907 0.40175 6
58 2XBP ATP 0.02383 0.43518 6.19469
59 1RZM E4P 0.0001187 0.46202 6.21302
60 1RZM PEP 0.0005432 0.40213 6.21302
61 4RJK PYR 0.002068 0.45363 6.2212
62 3QDV NDG 0.0002627 0.46384 6.29371
63 3QDW NDG 0.002671 0.40691 6.29371
64 3QDY CBS 0.003385 0.40291 6.29371
65 1H8G CHT 0.0006534 0.4789 6.31579
66 2IZ1 ATR 0.0009237 0.41588 6.45161
67 3T0W DIW 0.00346 0.41811 6.50407
68 1SS4 GSH 0.002062 0.46389 6.53595
69 1Y4Z PCI 0.0009069 0.44469 6.66667
70 3VPD CIT 0.001195 0.45424 6.76157
71 3VPD BUA 0.002786 0.44959 6.76157
72 3ZLM ANP 0.008326 0.42777 6.91489
73 1T0S BML 0.004991 0.40806 6.97674
74 2Q37 3AL 0.0006783 0.4066 7.18232
75 3MAG 3MA 0.01214 0.4059 7.49186
76 3S9K CIT 0.009194 0.41224 7.62712
77 2W3L DRO 0.006665 0.41006 7.63889
78 3ZPG 5GP 0.006033 0.41204 7.8341
79 3CBG 4FE 0.0009615 0.45876 8.18966
80 2EB5 OXL 0.0008463 0.41601 8.2397
81 3RF4 FUN 0.0004067 0.40618 8.62069
82 3ZVS MLI 0.005781 0.406 8.75
83 3UBW 6SP 0.0003878 0.51445 8.81226
84 1Y7P RIP 0.000299 0.43579 8.96861
85 1SC3 MLI 0.003371 0.41551 9.09091
86 3F81 STT 0.005665 0.41329 9.28962
87 3VPQ GSH 0.0003088 0.41581 9.31373
88 1BTN I3P 0.001109 0.47718 9.43396
89 1UPR 4IP 0.006007 0.40501 9.7561
90 2P1M IHP 0.006614 0.44269 10
91 1NU4 MLA 0.003928 0.43954 10.3093
92 1U3I GSH 0.00002912 0.45443 10.4265
93 4LO2 GAL BGC 0.003087 0.41727 11.5646
94 1JGS SAL 0.004045 0.4389 11.5942
95 2VDJ HSE 0.00109 0.43689 12.2924
96 2JG8 SEP 0.0005604 0.48895 12.6866
97 1KNM LAT 0.00445 0.41232 13.0769
98 4JCA CIT 0.004561 0.42634 13.7725
99 4G9N NGA 0.005159 0.41649 13.986
100 1JAC AMG 0.003183 0.43384 16.5414
101 3SQG COM 0.005645 0.4219 19.3548
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