Receptor
PDB id Resolution Class Description Source Keywords
2GC0 2 Å EC: 5.3.1.9 THE CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM PYROCOCCUS FURIOSUS IN COMPLEX WITH 5-PHOSPHO-D- A RABINONOHYDROXAMATE AND ZINC PYROCOCCUS FURIOSUS CUPIN PHOSPHOGLUCOSE ISOMERASE 5-PHOSPHO-D- ARABINONOHYDROXAMATE
Ref.: EVIDENCE SUPPORTING A CIS-ENEDIOL-BASED MECHANISM FOR PYROCOCCUS FURIOSUS PHOSPHOGLUCOSE ISOMERASE J.MOL.BIOL. V. 358 1353 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAN A:901;
B:902;
Valid;
Valid;
none;
none;
Ki = 3 uM
261.124 C5 H12 N O9 P C([C@...
ZN A:801;
B:800;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GC0 2 Å EC: 5.3.1.9 THE CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM PYROCOCCUS FURIOSUS IN COMPLEX WITH 5-PHOSPHO-D- A RABINONOHYDROXAMATE AND ZINC PYROCOCCUS FURIOSUS CUPIN PHOSPHOGLUCOSE ISOMERASE 5-PHOSPHO-D- ARABINONOHYDROXAMATE
Ref.: EVIDENCE SUPPORTING A CIS-ENEDIOL-BASED MECHANISM FOR PYROCOCCUS FURIOSUS PHOSPHOGLUCOSE ISOMERASE J.MOL.BIOL. V. 358 1353 2006
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1QY4 - 6PG C6 H13 O10 P C([C@H]([C....
2 1X7N - PA5 C5 H11 O9 P C([C@H]([C....
3 1QXR - PA5 C5 H11 O9 P C([C@H]([C....
4 2GC3 - M6P C6 H13 O9 P C([C@@H]1[....
5 1X82 - PA5 C5 H11 O9 P C([C@H]([C....
6 2GC2 - F6R C6 H13 O9 P C([C@H]([C....
7 2GC1 - S6P C6 H15 O9 P C([C@@H]([....
8 2GC0 Ki = 3 uM PAN C5 H12 N O9 P C([C@H]([C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QY4 - 6PG C6 H13 O10 P C([C@H]([C....
2 1X7N - PA5 C5 H11 O9 P C([C@H]([C....
3 1QXR - PA5 C5 H11 O9 P C([C@H]([C....
4 2GC3 - M6P C6 H13 O9 P C([C@@H]1[....
5 1X82 - PA5 C5 H11 O9 P C([C@H]([C....
6 2GC2 - F6R C6 H13 O9 P C([C@H]([C....
7 2GC1 - S6P C6 H15 O9 P C([C@@H]([....
8 2GC0 Ki = 3 uM PAN C5 H12 N O9 P C([C@H]([C....
9 1J3R - 6PG C6 H13 O10 P C([C@H]([C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QY4 - 6PG C6 H13 O10 P C([C@H]([C....
2 1X7N - PA5 C5 H11 O9 P C([C@H]([C....
3 1QXR - PA5 C5 H11 O9 P C([C@H]([C....
4 2GC3 - M6P C6 H13 O9 P C([C@@H]1[....
5 1X82 - PA5 C5 H11 O9 P C([C@H]([C....
6 2GC2 - F6R C6 H13 O9 P C([C@H]([C....
7 2GC1 - S6P C6 H15 O9 P C([C@@H]([....
8 2GC0 Ki = 3 uM PAN C5 H12 N O9 P C([C@H]([C....
9 1J3R - 6PG C6 H13 O10 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAN; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 PAN 1 1
2 9C2 0.690476 0.897959
3 RES 0.634146 1
4 PA5 0.609756 0.702128
5 R10 0.609756 0.702128
6 F6R 0.581395 0.6875
7 TG6 0.581395 0.6875
8 P6F 0.555556 0.702128
9 2FP 0.555556 0.702128
10 P6T 0.555556 0.702128
11 TX4 0.547619 0.956522
12 M2P 0.526316 0.680851
13 GOS 0.526316 0.680851
14 LG6 0.511111 0.702128
15 6PG 0.511111 0.702128
16 I22 0.489362 0.6875
17 KD0 0.479167 0.702128
18 LX1 0.47619 0.645833
19 DX5 0.47619 0.632653
20 LXP 0.47619 0.632653
21 A5P 0.47619 0.632653
22 HMS 0.466667 0.673469
23 5SP 0.466667 0.673469
24 5RP 0.466667 0.673469
25 DEZ 0.465116 0.702128
26 S6P 0.465116 0.645833
27 DER 0.465116 0.702128
28 H4P 0.46 0.72549
29 DXP 0.454545 0.645833
30 R5P 0.444444 0.717391
31 DG6 0.444444 0.62
32 R52 0.444444 0.717391
33 FQ8 0.4375 0.653061
34 HG3 0.435897 0.617021
35 LRY 0.433962 0.893617
36 52L 0.431373 0.784314
37 XBP 0.425532 0.666667
38 G6Q 0.425532 0.717391
39 RUB 0.425532 0.666667
40 AGP 0.425532 0.74
41 M6R 0.425532 0.74
42 1NT 0.418182 0.702128
43 4TP 0.413043 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GC0; Ligand: PAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2gc0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GC0; Ligand: PAN; 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: 2gc0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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