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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: 81
This union binding pocket(no: 1) in the query (biounit: 3un3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4YLZ LAT NAG GAL 1.30719
2 2Z48 A2G 1.50376
3 2Z49 AMG 1.50376
4 4D4U FUC GAL NAG 2.22222
5 4D52 GXL 2.22222
6 4D52 GIV 2.22222
7 2AGC MYR 2.46914
8 2VQ5 HBA 2.48756
9 4KJG 4NP 2.75689
10 4COQ SAN 2.83401
11 1NKI PPF 2.96296
12 4X5S AZM 3.01724
13 4UDK NDG 3.17003
14 4OPC PGT 3.25815
15 4OPC FDA 3.25815
16 1ZHX HC3 3.25815
17 5NFB 8VT 3.40909
18 5CJF 520 3.58423
19 5NLD LBT 3.59712
20 5DG2 GAL GLC 3.7037
21 3M3E GAL A2G NPO 3.72671
22 2ZL7 FUC GAL NGA 3.72881
23 3VV1 GAL FUC 3.75
24 5O5Y GLC 3.7594
25 3BGD PM6 3.84615
26 3D9F FAD 4.01003
27 2YFO GAL 4.01003
28 2YFO GLA 4.01003
29 2HZQ STR 4.02299
30 3WV6 GAL BGC 4.05405
31 3WV6 GAL GLC 4.05405
32 4XCB AKG 4.21456
33 5VLQ ANP 4.26065
34 4X17 SIA SIA 4.41176
35 1DMY AZM 4.43548
36 4G7A AZM 4.43548
37 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 4.47761
38 5EGH PC 4.51128
39 3FW3 ETS 4.51128
40 5N0L ILE 5.03145
41 5C9P FUC 5.24934
42 2YMZ LAT 5.38462
43 4WVW SLT 5.55556
44 3N0Y APC 5.58659
45 5GLT BGC GAL NAG GAL 5.6338
46 4MA6 28E 5.73248
47 3WUC GLC GAL 5.83942
48 4MJ0 SIA SIA GAL 6.18182
49 4MJ0 BGC SIA SIA GAL 6.18182
50 4MJ0 SIA SIA 6.18182
51 4LQY AMP 6.26566
52 5EO8 TFU 6.75241
53 2GSU AMP 6.87023
54 6FOF LAT 7.14286
55 3WUD GLC GAL 7.35294
56 4L4J NAG NAG BMA MAN NAG 7.69231
57 1ULE GLA GAL NAG 8
58 1A78 TDG 8.20895
59 1SLT NDG GAL 8.20895
60 1LOP SIN ALA PRO ALA NIT 8.53659
61 5H9Q TD2 9.03226
62 1LYB IVA VAL VAL STA ALA STA 9.27835
63 3NV3 GAL NAG MAN 9.42029
64 1IS3 LAT 9.62963
65 6GNO XDI 9.62963
66 2BOS GLA GAL GLC 10.2941
67 2BOS GLA GAL 10.2941
68 6FA4 D1W 10.9827
69 2OVD DAO 10.989
70 3OYW TDG 11.194
71 1W6O LAT 11.194
72 1GZW GAL BGC 11.194
73 1W6P NDG GAL 11.194
74 4M1U A2G MBG 11.4286
75 1C1L GAL BGC 11.6788
76 2D6M LBT 12.5786
77 3ZXE PGZ 12.782
78 4OIT MAN 13.2743
79 4Y24 TD2 16.8831
80 2P7Q GG6 19.5489
81 2QL9 CIT 21.3873
Pocket No.: 2; Query (leader) PDB : 3UN3; Ligand: G16; Similar sites found with APoc: 98
This union binding pocket(no: 2) in the query (biounit: 3un3.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 1.68067
2 4OUC 5ID 1.68067
3 1JG3 ADN 1.70213
4 4KQW NAP 2.28571
5 3RKR NAP 2.29008
6 1YQS BSA 2.29226
7 3FPZ AHZ 2.45399
8 4RIF 3R2 2.50627
9 4ZUL UN1 2.50627
10 1VJY 460 2.64026
11 5Z2F PDC 2.64151
12 1WVC CTP 2.7027
13 6E2O S0L 2.71186
14 2JFZ DGL 2.7451
15 4J36 FAD 2.75689
16 1OJ4 ANP 2.82686
17 2FSH ANP 3.00752
18 5TH5 7C5 3.04183
19 2Z7R STU 3.11526
20 4YZN 4K5 3.13589
21 4C0R GDS 3.22581
22 2IHU TP9 3.25815
23 3HQP OXL 3.25815
24 4YS0 ADP 3.25815
25 2Q4W FAD 3.25815
26 6CUZ FEV 3.35052
27 1F06 2NP 3.4375
28 1F06 NDP 3.4375
29 1WPQ NAD 3.4384
30 1EBL COA 3.47003
31 2XAU ADP 3.50877
32 1GTE FAD 3.50877
33 2VHJ ADP 3.62538
34 4KQI RBZ 3.65169
35 4KQI NIO 3.65169
36 4W4S B29 3.66667
37 4ASJ N6A 3.75427
38 1RZU ADP 3.7594
39 3ICR FAD 3.7594
40 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 3.7594
41 6CLV 6MB 3.78007
42 1QHG ATP 4.01003
43 5OYH T99 4.14508
44 5KF6 FAD 4.26065
45 5KF6 TFB 4.26065
46 4KWD JF2 4.4586
47 1TKE SER 4.46429
48 2I0K FAD 4.51128
49 3NEM AMO 4.51128
50 1GY8 NAD 4.53401
51 5VL2 9EG 4.54545
52 5Y24 GLY MET PRO ARG GLY ALA 4.54545
53 2I7N ACO 4.72222
54 4XGU ADP 4.7619
55 2YCH ATP 4.77454
56 2J4K U5P 4.86726
57 5LTJ ADP 5.01253
58 5BNS 4VM 5.04732
59 3RI1 3RH 5.43131
60 2PZI AXX 5.72687
61 1MXH NAP 5.7971
62 1MXH DHF 5.7971
63 1UZD CAP 5.97015
64 1OJ7 NZQ 6.01504
65 1U1W 3HA 6.04027
66 1O94 ADP 6.06061
67 5NEA 8V8 6.15385
68 1N62 FAD 6.25
69 5T0A A3P 6.26566
70 3FC4 EDO 6.26566
71 5G5G FAD 6.60377
72 6BQ6 TER 6.94864
73 5EXA 5SO 6.95652
74 6EPY RAF 7.01754
75 5Y6Q FAD 7.40741
76 1MFA GLA MMA ABE 7.87402
77 4V03 ADP 8.17121
78 3GZ9 D32 8.17844
79 1SJN DUP 8.23529
80 4DQ2 BTX 8.53659
81 5TCI 79V 8.69565
82 3CY2 MB9 8.9172
83 1QHH ATP 9.46746
84 1Q5H DUD 10.2041
85 2FLI DX5 10.4545
86 1Q8Y ADP 10.4558
87 1VHT BA3 10.5505
88 2J8C U10 10.7692
89 3RMK BML 10.8434
90 3SCM LGN 11.1111
91 3ZKK XYP XYP XYP XYP 11.2782
92 3JQ7 NAP 12.1528
93 5K6A NAP 12.1528
94 5JDC NAP 12.1528
95 2HK5 1BM 12.2222
96 4H6Q TFB 12.5
97 2VZ0 NAP 13.0597
98 2VZ0 D64 13.0597
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