Receptor
PDB id Resolution Class Description Source Keywords
3UN3 1.8 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE T85Q VARIANT SOAKED WITH GLUCOSE 1,6-BISP BACILLUS CEREUS ALKALINE PHOSPHATASE FAMILY ISOMERASE
Ref.: MOLECULAR DIFFERENCES BETWEEN A MUTASE AND A PHOSPH INVESTIGATIONS OF THE ACTIVATION STEP IN BACILLUS C PHOSPHOPENTOMUTASE. BIOCHEMISTRY V. 51 1964 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G16 A:399;
C:399;
Valid;
Valid;
none;
none;
Kd = 0.23 uM
339.108 C6 H13 O12 P2 C([C@...
GOL A:398;
B:400;
B:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:395;
A:396;
A:397;
B:395;
B:396;
B:397;
B:398;
B:399;
C:395;
C:396;
C:397;
C:398;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UN3 1.8 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE T85Q VARIANT SOAKED WITH GLUCOSE 1,6-BISP BACILLUS CEREUS ALKALINE PHOSPHATASE FAMILY ISOMERASE
Ref.: MOLECULAR DIFFERENCES BETWEEN A MUTASE AND A PHOSPH INVESTIGATIONS OF THE ACTIVATION STEP IN BACILLUS C PHOSPHOPENTOMUTASE. BIOCHEMISTRY V. 51 1964 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3UN3 Kd = 0.23 uM G16 C6 H13 O12 P2 C([C@@H]1[....
2 4LR8 - HSX C5 H11 O8 P C([C@@H]1[....
3 4LRF - HSX C5 H11 O8 P C([C@@H]1[....
4 4LR9 - 1X4 C5 H11 O6 P C1C[C@H](O....
5 3M8Z - HSX C5 H11 O8 P C([C@@H]1[....
6 3OT9 - G16 C6 H13 O12 P2 C([C@@H]1[....
7 3UO0 Kd = 0.47 uM G16 C6 H13 O12 P2 C([C@@H]1[....
8 4LRE - 1X4 C5 H11 O6 P C1C[C@H](O....
9 4LRB - 1X4 C5 H11 O6 P C1C[C@H](O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G16; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 G16 1 1
2 RI2 0.666667 0.860465
3 PRP 0.588235 0.883721
4 PPC 0.588235 0.826087
5 T6P 0.588235 0.866667
6 AHG 0.534884 0.8
7 G1P 0.5 0.928571
8 ABF 0.5 0.860465
9 GL1 0.5 0.928571
10 XGP 0.5 0.928571
11 RP5 0.5 0.860465
12 M6P 0.5 0.951219
13 HSX 0.5 0.860465
14 BG6 0.5 0.951219
15 M1P 0.5 0.928571
16 BGP 0.5 0.951219
17 M6D 0.5 0.951219
18 A6P 0.5 0.951219
19 G6P 0.5 0.951219
20 GRF 0.479167 0.666667
21 XYT 0.47541 0.866667
22 MGF G6P 0.454545 0.791667
23 FDQ 0.45098 0.782609
24 P3M 0.446154 0.866667
25 50A 0.44 0.765957
26 RF5 0.44 0.765957
27 R1P 0.4375 0.840909
28 GLP 0.433962 0.795918
29 4R1 0.433962 0.795918
30 D6G 0.415094 0.906977
31 BMX 0.413793 0.754717
32 4QY 0.413793 0.754717
33 16G 0.413793 0.754717
34 SUP 0.409091 0.829787
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UN3; Ligand: G16; 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: 3un3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UN3; Ligand: G16; 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: 3un3.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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