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: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 G16 1 1
2 PPC 0.588235 0.826087
3 T6P 0.588235 0.866667
4 PRP 0.588235 0.883721
5 AHG 0.534884 0.8
6 M6P 0.5 0.951219
7 BG6 0.5 0.951219
8 M6D 0.5 0.951219
9 GL1 0.5 0.928571
10 HSX 0.5 0.860465
11 A6P 0.5 0.951219
12 ABF 0.5 0.860465
13 G1P 0.5 0.928571
14 RP5 0.5 0.860465
15 M1P 0.5 0.928571
16 BGP 0.5 0.951219
17 G6P 0.5 0.951219
18 XGP 0.5 0.928571
19 GRF 0.479167 0.666667
20 FDQ 0.45098 0.782609
21 P3M 0.446154 0.866667
22 RF5 0.44 0.765957
23 50A 0.44 0.765957
24 R1P 0.4375 0.840909
25 GLP 0.433962 0.795918
26 4R1 0.433962 0.795918
27 D6G 0.415094 0.906977
28 BMX 0.413793 0.754717
29 4QY 0.413793 0.754717
30 16G 0.413793 0.754717
31 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: 23
This union binding pocket(no: 1) in the query (biounit: 3un3.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z48 A2G 0.0122 0.42292 1.50376
2 4COQ SAN 0.02613 0.40687 2.83401
3 4X5S AZM 0.03548 0.40034 3.01724
4 4OPC PGT 0.01715 0.43513 3.25815
5 4OPC FDA 0.01947 0.42951 3.25815
6 1ZHX HC3 0.006599 0.4049 3.25815
7 5CJF 520 0.0103 0.41072 3.58423
8 5DG2 GAL GLC 0.002897 0.42059 3.7037
9 3D9F FAD 0.01486 0.4141 4.01003
10 3IGZ 2PG 0.01048 0.40289 4.01003
11 2HZQ STR 0.004681 0.4443 4.02299
12 3WV6 GAL BGC 0.0003964 0.48953 4.05405
13 3WV6 GAL GLC 0.003473 0.43387 4.05405
14 4X17 SIA SIA 0.02151 0.40306 4.41176
15 2YMZ LAT 0.005073 0.43273 5.38462
16 4WVW SLT 0.005266 0.43586 5.55556
17 3N0Y APC 0.004762 0.40779 5.58659
18 2GSU AMP 0.001096 0.41582 6.87023
19 5H9Q TD2 0.002583 0.43229 9.03226
20 2OVD DAO 0.01437 0.41801 10.989
21 1W6P NDG GAL 0.01031 0.41078 11.194
22 1C1L GAL BGC 0.002595 0.45098 11.6788
23 1O98 2PG 0.00614 0.41346 14.2857
Pocket No.: 2; Query (leader) PDB : 3UN3; Ligand: G16; Similar sites found: 39
This union binding pocket(no: 2) in the query (biounit: 3un3.bio3) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OUC 5ID 0.003575 0.418 1.68067
2 3DDN HPV 0.005819 0.45819 2.00501
3 4KQW NAP 0.004115 0.41685 2.28571
4 3RKR NAP 0.004404 0.40432 2.29008
5 1YQS BSA 0.02123 0.4179 2.29226
6 1VJY 460 0.01429 0.4237 2.64026
7 1WVC CTP 0.007628 0.4172 2.7027
8 2JFZ DGL 0.009223 0.414 2.7451
9 1OJ4 ANP 0.005926 0.40616 2.82686
10 4C0R GDS 0.02271 0.42445 3.22581
11 3HQP OXL 0.001681 0.43313 3.25815
12 2Q4W FAD 0.001925 0.42669 3.25815
13 1F06 NDP 0.03316 0.41091 3.4375
14 1F06 2NP 0.03316 0.41091 3.4375
15 1WPQ NAD 0.009655 0.40999 3.4384
16 1EBL COA 0.006852 0.40418 3.47003
17 2XAU ADP 0.02578 0.40834 3.50877
18 2VHJ ADP 0.006318 0.43229 3.62538
19 4KQI RBZ 0.03949 0.42098 3.65169
20 1B9I PXG 0.01296 0.41078 3.86598
21 1QHG ATP 0.01136 0.42024 4.01003
22 5KF6 FAD 0.03093 0.40726 4.26065
23 5KF6 TFB 0.03093 0.40726 4.26065
24 1TKE SER 0.002884 0.40841 4.46429
25 2I0K FAD 0.00147 0.4675 4.51128
26 3NEM AMO 0.01566 0.43224 4.51128
27 1GY8 NAD 0.001858 0.42395 4.53401
28 2I7N ACO 0.02533 0.40827 4.72222
29 5LTJ ADP 0.0171 0.41795 5.01253
30 3RI1 3RH 0.01 0.41847 5.43131
31 1MXH DHF 0.01327 0.40947 5.7971
32 1OJ7 NZQ 0.008582 0.41476 6.01504
33 1O94 ADP 0.02126 0.42825 6.06061
34 3FC4 EDO 0.02932 0.40853 6.26566
35 5G5G FAD 0.006958 0.43112 6.60377
36 1MFA GLA MMA ABE 0.008129 0.42434 7.87402
37 2FLI DX5 0.00832 0.40483 10.4545
38 1Q8Y ADP 0.01261 0.4398 10.4558
39 1VHT BA3 0.002445 0.41493 10.5505
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