Receptor
PDB id Resolution Class Description Source Keywords
3OT9 1.75 Å EC: 5.4.2.7 PHOSPHOPENTOMUTASE FROM BACILLUS CEREUS BOUND TO GLUCOSE-1,6 BISPHOSPHATE BACILLUS CEREUS ALKALINE PHOSPHATASE LIKE CORE DOMAIN PHOSPHOPENTOMUTASE RPHOSPHATE RIBOSE-1-PHOSPHATE GLUCOSE-1 6-BISPHOSPHATE PTRANSFER ISOMERASE
Ref.: BACILLUS CEREUS PHOSPHOPENTOMUTASE IS AN ALKALINE PHOSPHATASE FAMILY MEMBER THAT EXHIBITS AN ALTERED POINT INTO THE CATALYTIC CYCLE. J.BIOL.CHEM. V. 286 8043 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G16 A:400;
 Valid;
 none;
 submit data
339.108 C6 H13 O12 P2 C([C@...
GOL A:398;
A:399;
B:398;
 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;
C:395;
C:396;
C:397;
 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;
 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 (2D)
Ligand no: 1; Ligand: G16; Similar ligands found: 35
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 AHG 0.534884 0.8
6 RP5 0.5 0.860465
7 M1P 0.5 0.928571
8 G1P 0.5 0.928571
9 HSX 0.5 0.860465
10 BG6 0.5 0.951219
11 M6D 0.5 0.951219
12 XGP 0.5 0.928571
13 A6P 0.5 0.951219
14 GL1 0.5 0.928571
15 G6P 0.5 0.951219
16 ABF 0.5 0.860465
17 M6P 0.5 0.951219
18 BGP 0.5 0.951219
19 GLC G6P 0.490909 0.844444
20 GRF 0.479167 0.666667
21 JV4 0.46 0.883721
22 MGF G6P 0.454545 0.791667
23 FDQ 0.45098 0.782609
24 RF5 0.44 0.765957
25 50A 0.44 0.765957
26 R1P 0.4375 0.840909
27 GLP 0.433962 0.795918
28 4R1 0.433962 0.795918
29 D6G 0.415094 0.906977
30 16G 0.413793 0.754717
31 BMX 0.413793 0.754717
32 4QY 0.413793 0.754717
33 MAN MAN M6P 0.405797 0.844444
34 BGC XGP 0.403226 0.844444
35 MAN IPD MAN 0.4 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: G16; Similar ligands found: 26
No: Ligand Similarity coefficient
1 BG6 MGF 0.9834
2 G6P MGF 0.9809
3 IR8 0.9113
4 FBP 0.9071
5 34L 0.8838
6 74Z 0.8793
7 1CE 0.8787
8 U5A 0.8772
9 JYM 0.8767
10 GT1 0.8767
11 IR9 0.8735
12 GMB 0.8720
13 C1F 0.8701
14 0H5 0.8687
15 26K 0.8673
16 GAR 0.8665
17 695 0.8634
18 PDA 0.8634
19 0JO 0.8634
20 PLI 0.8634
21 GPM 0.8625
22 P1T 0.8621
23 C09 0.8579
24 ML2 0.8537
25 AIR 0.8530
26 WFY 0.8511
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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