Receptor
PDB id Resolution Class Description Source Keywords
1QXR 1.7 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF PHOSPHOGLUCOSE ISOMERASE FROM PYROCOCCUS FURIOSUS IN COMPLEX WITH 5-PHOSPHOARABINONATE PYROCOCCUS FURIOSUS PHOSPHOGLUCOSE ISOMERASE CUPIN FOLD PYROCOCCUS FURIOSUS HYPERTHERMOPHILE EXTREMOPHILE ALDOSE-KETOSE ISOMERASE
Ref.: STRUCTURAL EVIDENCE FOR A HYDRIDE TRANSFER MECHANISM OF CATALYSIS IN PHOSPHOGLUCOSE ISOMERASE FROM PYROCOCCUS FURIOSUS J.BIOL.CHEM. V. 278 47261 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:200;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
PA5 A:300;
B:301;
Valid;
Valid;
none;
none;
submit data
246.109 C5 H11 O9 P C([C@...
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: PA5; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 PA5 1 1
2 R10 1 1
3 6PG 0.72973 1
4 LG6 0.72973 1
5 TG6 0.641026 0.916667
6 F6R 0.641026 0.916667
7 DER 0.638889 1
8 DEZ 0.638889 1
9 P6F 0.609756 0.942857
10 2FP 0.609756 0.942857
11 P6T 0.609756 0.942857
12 PAN 0.609756 0.702128
13 9C2 0.595238 0.6875
14 GOS 0.588235 0.914286
15 M2P 0.588235 0.914286
16 KD0 0.55814 1
17 I22 0.534884 0.916667
18 LX1 0.526316 0.861111
19 DX5 0.526316 0.837838
20 A5P 0.526316 0.837838
21 LXP 0.526316 0.837838
22 4TP 0.525 0.829268
23 S6P 0.512821 0.861111
24 5SP 0.512195 0.891892
25 5RP 0.512195 0.891892
26 HMS 0.512195 0.891892
27 52L 0.5 0.755556
28 DXP 0.5 0.861111
29 G6Q 0.5 0.970588
30 R52 0.487805 0.970588
31 DG6 0.487805 0.815789
32 R5P 0.487805 0.970588
33 TX4 0.487805 0.659574
34 3PG 0.486486 0.941176
35 HG3 0.485714 0.882353
36 DG2 0.475 0.911765
37 XBP 0.465116 0.888889
38 RUB 0.465116 0.888889
39 RES 0.465116 0.702128
40 M6R 0.465116 0.704545
41 AGP 0.465116 0.704545
42 1NT 0.45098 1
43 FQ8 0.444444 0.864865
44 LRY 0.44 0.75
45 H4P 0.4375 0.727273
46 SEP 0.425 0.707317
47 E4P 0.425 0.911765
48 22H 0.413793 0.693878
49 CAP 0.408163 0.918919
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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