Receptor
PDB id Resolution Class Description Source Keywords
1Z4O 1.9 Å EC: 5.4.2.6 STRUCTURE OF BETA-PHOSPHOGLUCOMUTASE WITH INHIBITOR BOUND ALPHA-GALACTOSE 1-PHOSPHATE LACTOCOCCUS LACTIS ISOMERASE BETA-PHOSPHOGLUCOMUTASE
Ref.: CHEMICAL CONFIRMATION OF A PENTAVALENT PHOSPHORANE IN COMPLEX WITH BETA-PHOSPHOGLUCOMUTASE J.AM.CHEM.SOC. V. 127 5298 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GL1 A:1220;
B:1221;
Valid;
Valid;
none;
none;
Ki = 30 uM
260.136 C6 H13 O9 P C([C@...
MG A:800;
B:801;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z4O 1.9 Å EC: 5.4.2.6 STRUCTURE OF BETA-PHOSPHOGLUCOMUTASE WITH INHIBITOR BOUND ALPHA-GALACTOSE 1-PHOSPHATE LACTOCOCCUS LACTIS ISOMERASE BETA-PHOSPHOGLUCOMUTASE
Ref.: CHEMICAL CONFIRMATION OF A PENTAVALENT PHOSPHORANE IN COMPLEX WITH BETA-PHOSPHOGLUCOMUTASE J.AM.CHEM.SOC. V. 127 5298 2005
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
3 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
4 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
5 2WF5 - BG6 MGF n/a n/a
6 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
7 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
8 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
9 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
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 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
3 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
4 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
5 2WF5 - BG6 MGF n/a n/a
6 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
7 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
8 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
9 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
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 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
3 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
4 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
5 2WF5 - BG6 MGF n/a n/a
6 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
7 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
8 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
9 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GL1; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 XGP 1 1
2 M1P 1 1
3 G1P 1 1
4 GL1 1 1
5 R1P 0.852941 0.904762
6 GP1 0.533333 0.833333
7 GFP 0.533333 0.909091
8 TRE 0.525 0.697674
9 MBG 0.512195 0.674419
10 GYP 0.512195 0.674419
11 MMA 0.512195 0.674419
12 AMG 0.512195 0.674419
13 T6P 0.5 0.930233
14 G16 0.5 0.928571
15 GN1 0.480769 0.754717
16 NG1 0.480769 0.754717
17 MVP 0.472727 0.888889
18 YO5 0.454545 0.883721
19 GPM 0.454545 0.883721
20 2M8 0.44 0.714286
21 ALX 0.434783 1
22 BNX 0.434783 1
23 GMB 0.433962 0.928571
24 56N 0.431373 0.697674
25 RGG 0.428571 0.690476
26 GAT 0.423077 0.6
27 MAN BMA 0.423077 0.697674
28 GLA BGC 0.423077 0.697674
29 MLB 0.423077 0.697674
30 GLA BMA 0.423077 0.697674
31 GLA GLC 0.423077 0.697674
32 BGC GLA 0.423077 0.697674
33 GAL GAL 0.423077 0.697674
34 LAK 0.423077 0.697674
35 BMA GLA 0.423077 0.697674
36 MK0 0.42029 0.75
37 DEG 0.42 0.617021
38 GAL PHB 0.418182 0.681818
39 MAN MMA 0.415094 0.666667
40 BGC BGC 0.411765 0.697674
41 GLA MBG 0.411765 0.666667
42 MAN MAN 0.411765 0.697674
43 2M4 0.411765 0.697674
44 LAT GLA 0.411765 0.697674
45 SER MAN 0.407407 0.625
46 MAN MAN MAN 0.407407 0.697674
47 GLC GLC GLC GLC BGC 0.407407 0.697674
48 GLC GLC GLC GLC GLC BGC 0.407407 0.697674
49 GLC GLC GLC 0.407407 0.697674
50 EBG 0.403846 0.630435
51 N9S 0.403846 0.697674
52 LB2 0.403846 0.697674
53 M3M 0.403846 0.697674
54 LAT 0.403846 0.697674
55 LBT 0.403846 0.697674
56 BGC GLC 0.403846 0.697674
57 BGC GAL 0.403846 0.697674
58 BMA GAL 0.403846 0.697674
59 GAL BGC 0.403846 0.697674
60 CBK 0.403846 0.697674
61 EBQ 0.403846 0.630435
62 GAL GLC 0.403846 0.697674
63 MAB 0.403846 0.697674
64 GLA GAL 0.403846 0.697674
65 BMA BMA 0.403846 0.697674
66 GLC GAL 0.403846 0.697674
67 B2G 0.403846 0.697674
68 CBI 0.403846 0.697674
69 MAL MAL 0.403846 0.681818
70 MAN GLC 0.403846 0.697674
71 BGC BMA 0.403846 0.697674
72 MAL 0.403846 0.697674
73 GLA GLA 0.403846 0.697674
74 GLC BGC 0.403846 0.697674
75 SUP 0.403226 0.888889
76 GAL FUC 0.4 0.697674
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z4O; Ligand: GL1; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1z4o.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JQ7 DX2 0.01339 0.40958 2.26244
2 1DQX BMP 0.01151 0.40462 2.71493
3 1DB1 VDX 0.02444 0.40265 3.16742
4 2FLI DX5 0.009595 0.40831 3.18182
5 1M2Z BOG 0.006519 0.43805 3.61991
6 2WZF BGC 0.01588 0.40635 4.0724
7 1OCU PIB 0.01329 0.4132 4.32099
8 1EXF GLY 0.002985 0.41625 4.52489
9 1OW4 2AN 0.0006826 0.46105 4.65116
10 4E90 7RG 0.009446 0.40505 5.42986
11 2EVL GAL SPH EIC 0.03684 0.4095 5.74163
12 1Z82 G3P 0.007641 0.42071 6.33484
13 1Z82 G3H 0.008788 0.41767 6.33484
14 3WXL ADP 0.002324 0.43567 6.37066
15 4I54 1C1 0.01572 0.40965 7.23982
16 4D1J DGJ 0.01592 0.40641 7.23982
17 1SQS TLA 0.01654 0.41143 7.69231
18 1T10 F6P 0.01766 0.40436 7.69231
19 1WOG 16D 0.008656 0.41734 8.59729
20 4AFK FLC 0.01946 0.41257 10.4072
21 3JQA DX4 0.001677 0.44713 10.7639
22 3BMN AX3 0.01086 0.42246 10.7639
23 3BMO AX4 0.01094 0.41378 10.7639
24 3JQB DX6 0.01182 0.41122 10.7639
25 4CM4 4NR 0.01306 0.40945 10.7639
26 5JCJ 6JM 0.0154 0.40545 10.7639
27 2JKY 5GP 0.008816 0.40034 12.6697
28 3QXG TLA 0.0000744 0.49998 41.629
Pocket No.: 2; Query (leader) PDB : 1Z4O; Ligand: GL1; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1z4o.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KK4 44E 0.03825 0.40149 None
2 3F9W SAH 0.008275 0.42562 2.40964
3 2PIE GLU LEU LYS TPO GLU ARG TYR 0.02873 0.40699 2.89855
4 4BXF AKG 0.02792 0.40359 3.16742
5 4ZEV M6P 0.0008689 0.40358 3.16742
6 3WY9 GDP 0.01701 0.40982 3.61991
7 4B47 GDP 0.01433 0.41358 4.0724
8 2RBK VN4 0.000004573 0.40785 4.52489
9 3AJ6 NGA 0.02163 0.40463 4.52489
10 1L7P SEP 0.0005579 0.40328 4.73934
11 3P13 RIP 0.01166 0.40974 4.86111
12 2QN6 GDP 0.0147 0.41302 6.45161
13 1XPJ TLA 0.01205 0.43954 7.14286
14 5SXS NIZ 0.02224 0.40047 10.8597
15 3U6B GDP 0.02617 0.40032 10.8597
16 2AJH MET 0.01338 0.42302 11.7347
17 1MFA GLA MMA ABE 0.01749 0.41959 15.8333
18 2FKA BEF 0.00002577 0.55203 17.8295
19 2YN4 39J 0.0003981 0.50222 24.4344
20 1TE2 PGA 0.000002996 0.61773 40.724
21 1RQL VSO 0.00001732 0.45509 40.724
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