Receptor
PDB id Resolution Class Description Source Keywords
5BO9 2.3 Å EC: 2.4.99.0 STRUCTURE OF HUMAN SIALYLTRANSFERASE ST8SIAIII IN COMPLEX WI 3FNEU5AC AND SIA-6S-LACNAC HOMO SAPIENS SIALYLTRANSFERASE TERNARY COMPLEX DONOR ACCEPTOR TRANSFE
Ref.: STRUCTURE OF HUMAN ST8SIAIII SIALYLTRANSFERASE PROV INSIGHT INTO CELL-SURFACE POLYSIALYLATION. NAT.STRUCT.MOL.BIOL. V. 22 627 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA GAL NGS A:409;
B:407;
Valid;
Valid;
none;
none;
Kd = 250 uM
752.653 n/a [S+2]...
NAG NAG B:401;
A:407;
A:402;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG B:406;
B:405;
A:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
CSF B:410;
A:412;
Valid;
Valid;
none;
none;
submit data
632.442 C20 H30 F N4 O16 P CC(=O...
NAG NAG FUC A:404;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BO9 2.3 Å EC: 2.4.99.0 STRUCTURE OF HUMAN SIALYLTRANSFERASE ST8SIAIII IN COMPLEX WI 3FNEU5AC AND SIA-6S-LACNAC HOMO SAPIENS SIALYLTRANSFERASE TERNARY COMPLEX DONOR ACCEPTOR TRANSFE
Ref.: STRUCTURE OF HUMAN ST8SIAIII SIALYLTRANSFERASE PROV INSIGHT INTO CELL-SURFACE POLYSIALYLATION. NAT.STRUCT.MOL.BIOL. V. 22 627 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM SIA GAL NGS n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM SIA GAL NGS n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM SIA GAL NGS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NGS; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NGS 1 1
2 SIA GAL NAG 0.821782 0.8125
3 NAG SIA GAL 0.821782 0.8125
4 NAG GAL NGC 0.768519 0.784615
5 SIA GLA NGS FUC 0.745763 1
6 BGC GAL SIA 0.735849 0.78125
7 SIA BGC GAL 0.735849 0.78125
8 BGC SIA GAL 0.735849 0.78125
9 SIA GAL GLC 0.735849 0.78125
10 GAL BGC SIA 0.735849 0.78125
11 SIA GAL BGC 0.735849 0.78125
12 GLA GLC SIA 0.735849 0.78125
13 SIA GAL A2G 0.71028 0.8125
14 NGA GAL SIA 0.71028 0.8125
15 4U2 0.685185 0.796875
16 GAL NGA GAL SIA 0.669565 0.8125
17 SIA GAL NGA GAL 0.669565 0.8125
18 SIA GAL NAG SIA 0.663793 0.8
19 BGC SIA SIA GAL 0.65 0.8
20 SIA SIA GLA BGC 0.65 0.8
21 GAL BGC GAL SIA NGA SIA 0.647541 0.8125
22 BGC GAL SIA SIA GAL NGA 0.647541 0.8125
23 MN0 GAL GLC 0.646018 0.753846
24 GAL SIA NGA GAL SIA 0.641026 0.8125
25 SIA GAL NDG SIA 0.635593 0.776119
26 SIA GAL NAG FUC 0.633333 0.8125
27 FUC NDG GAL SIA 0.633333 0.8125
28 SIA GLA NAG FUC 0.633333 0.8125
29 NDG FUC SIA GAL 0.633333 0.8125
30 SIA GAL NDG FUC 0.633333 0.8125
31 NAG FUC SIA GAL 0.633333 0.8125
32 SIA GAL 0.631068 0.78125
33 SLT 0.610619 0.765625
34 SIA SIA GAL NGA GAL 0.596899 0.8
35 SIA GAL MAG FUC 0.593496 0.784615
36 BGC GAL SIA NGA GAL 0.590551 0.8125
37 SIA GAL BGC NGA GAL 0.590551 0.8125
38 GAL NGA SIA GAL BGC 0.590551 0.8125
39 GAL NGA GAL BGC SIA 0.590551 0.8125
40 NAG GAL SIA 0.589744 0.8
41 SIA 2FG 0.583333 0.735294
42 NGC GAL NGA POL AZI 0.578125 0.684211
43 SIA SIA GAL NGA GAL SIA 0.576923 0.8
44 GAL BGC SIA NGA 0.576 0.8125
45 BGC GAL SIA NGA 0.576 0.8125
46 SIA GAL BGC NGA 0.576 0.8125
47 NGC MBG 0.572727 0.742424
48 BGC GAL SIA NGA GAL SIA 0.572464 0.785714
49 SIA 2FG NAG 0.571429 0.764706
50 GAL SIA NGA GAL 0.560976 0.8125
51 SIA SIA GAL 0.555556 0.8
52 5N6 GAL 0.548673 0.784615
53 SIA GAL NGA 0.541667 0.8125
54 4U1 0.53719 0.784615
55 Z3Q GAL 5N6 0.526718 0.726027
56 SIA GAL BGC 16C 0.524138 0.702703
57 SIA GAL NAG GAL GLC 0.522388 0.8
58 BGC GAL NAG SIA GAL 0.522388 0.8
59 SIA GAL NAG GAL BGC 0.522388 0.8
60 SIA GAL SIA BGC NGA 0.517986 0.8
61 SIA GAL SIA GLC NGA 0.517986 0.8
62 BGC 18C GAL SIA 0.517007 0.702703
63 BGC GAL CEQ SLB NGA GAL SIA SIA 0.510067 0.746479
64 SIA NAG GAL 0.508065 0.776119
65 GAL NAG SIA GAL 0.496183 0.8
66 SIA GAL NAG GAL 0.496183 0.8
67 SIA NAG GAL GAL 0.488372 0.8
68 4U0 0.48 0.753846
69 GAL TNR SIA 0.476923 0.787879
70 GAL SIA 0.464912 0.769231
71 SIA CMO 0.456311 0.712121
72 G6S NAG 0.445455 0.921875
73 SIA GAL SIA BGC NGA CEQ 0.445161 0.697368
74 BGC 18C GAL NGA SIA GAL 0.437126 0.702703
75 SIA NAG 0.413223 0.75
76 SIA SIA SIA 0.406504 0.784615
77 MNA 0.40566 0.69697
78 SLB SIA 0.403361 0.784615
79 SIA SIA 0.403361 0.784615
80 SIA SIA SIA SLB 0.4 0.784615
81 SLB SIA SIA SIA SIA 0.4 0.784615
82 SLB SIA SIA 0.4 0.784615
83 SIA SIA SIA SIA SIA SIA SIA 0.4 0.784615
Ligand no: 2; Ligand: CSF; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 CSF 1 1
2 FN5 0.639344 1
3 C5P SIA 0.576923 0.923077
4 C2G 0.513043 0.909091
5 CDP 0.504587 0.871795
6 CTP 0.491071 0.871795
7 CDM 0.479339 0.876543
8 C5P 0.476636 0.858974
9 CAR 0.476636 0.858974
10 C 0.476636 0.858974
11 7XL 0.474138 0.897436
12 C5G 0.451613 0.922078
13 PMT 0.448529 0.835294
14 CXY 0.448 0.922078
15 CDC 0.447154 0.772727
16 CDP MG 0.434783 0.814815
17 1AA 0.421053 0.864198
18 GPC 0.410959 0.848837
19 C C 0.4 0.858974
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BO9; Ligand: CSF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5bo9.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BO9; Ligand: CSF; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 5bo9.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U25 IHS 0.03514 0.41267 2.37389
2 4XBA 5GP 0.01105 0.4087 2.5
3 4BC5 5FX 0.02433 0.40207 2.78638
4 1WUU GLA 0.03409 0.40094 2.78638
5 3PUN FUC GAL NDG FUC 0.02897 0.40474 3.79747
6 5TP0 BRN 0.008121 0.43395 4.01786
7 1OSS BEN 0.03012 0.40272 4.03587
8 4YFY 0FX 0.02576 0.40217 4.72441
9 2GND MAN MMA 0.02999 0.40282 4.7619
10 3I27 SID 0.02886 0.4037 4.95356
11 5EDL VIB 0.01591 0.40872 5.07614
12 4AG5 ADP 0.0356 0.40086 5.26316
13 4UP4 NDG 0.02064 0.40002 7.12074
14 4UP4 NAG 0.02064 0.40002 7.12074
15 2V2G BEZ 0.02798 0.40556 8.15451
16 2VHL GLP 0.01999 0.4038 8.66873
17 2OQ5 BEN 0.03243 0.4012 9.05172
18 4JWK CTN 0.02751 0.40436 9.32642
19 3W6G FLC 0.02406 0.40784 9.72222
20 2O66 FLC 0.02308 0.41141 11.1111
21 1RO7 CSF 0.00001251 0.5106 11.9691
22 3ZVS MLI 0.04535 0.4077 13.125
23 2WQQ CSF 0.000006781 0.50053 24.3986
24 2X61 CH 0.009039 0.4362 27.5194
25 2X61 NGA GAL SIA 0.03413 0.42082 27.5194
Pocket No.: 3; Query (leader) PDB : 5BO9; Ligand: SIA GAL NGS; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 5bo9.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U4L H1S 0.01549 0.43131 None
2 1YQC GLV 0.009813 0.429 2.35294
3 4XBA 5GP 0.02292 0.40287 2.5
4 4XBA GMP 0.02708 0.40271 2.5
5 2AJH MET 0.04778 0.40207 3.06122
6 1UPR 4IP 0.01874 0.42863 4.06504
7 2WBV SIA 0.0469 0.41519 4.2328
8 2GND MAN MMA 0.0459 0.40179 4.7619
9 5EDL VIB 0.02659 0.4067 5.07614
10 4XJ6 GH3 0.02243 0.40004 5.40541
11 4OUJ LBT 0.04551 0.40784 6.84039
12 2V2G BEZ 0.03078 0.41311 8.15451
13 1U1J MET 0.03677 0.41292 8.66873
14 2VHL GLP 0.03134 0.40304 8.66873
15 2O66 FLC 0.03004 0.41422 11.1111
16 1RO7 CSF 0.0002327 0.42401 11.9691
17 5FDZ 5X0 0.01477 0.41976 13.4454
18 4CQK PIO 0.03747 0.40741 19.1489
19 2WQQ CSF 0.00008626 0.4192 24.3986
20 2X61 NGA GAL SIA 0.0359 0.4057 27.5194
21 2H88 TEO 0.01699 0.42074 30.7143
Pocket No.: 4; Query (leader) PDB : 5BO9; Ligand: SIA GAL NGS; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 5bo9.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G9N NGA 0.0424 0.40493 None
2 1OJJ GLC GAL 0.02869 0.41102 1.54799
3 4HNN LYS 0.04933 0.40388 1.85759
4 4W9N TCL 0.04977 0.40387 2.78638
5 4D4U FUC GAL NAG 0.04614 0.40005 3.1746
6 5C79 PBU 0.02007 0.42371 3.33333
7 4JGP PYR 0.01291 0.4367 3.68664
8 3AJ6 NGA 0.02505 0.41815 3.84615
9 5TP0 BRN 0.04366 0.40508 4.01786
10 5AVF TAU 0.03911 0.40387 4.02477
11 4RJD TFP 0.03716 0.41223 4.54545
12 2FKA BEF 0.02554 0.40556 4.65116
13 5JOX EDG 0.04165 0.40242 7.43034
14 3KDM TES 0.04817 0.40212 9.17431
Feedback