Receptor
PDB id Resolution Class Description Source Keywords
3S44 1.45 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE MUTANT WITH CMP BOUND PASTEURELLA MULTOCIDA GT-B FOLD SIALYLTRANSFERASE TRANSFERASE
Ref.: A SIALYLTRANSFERASE MUTANT WITH DECREASED DONOR HYD AND REDUCED SIALIDASE ACTIVITIES FOR DIRECTLY SIALY LEWIS(X). ACS CHEM.BIOL. V. 7 1232 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FN5 A:1;
Valid;
none;
submit data
588.432 C19 H30 F N4 O14 P CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IHK 1.9 Å EC: 2.4.99.4 CRYSTAL STRUCTURE OF MULTIFUNCTIONAL SIALYLTRANSFERASE FROM PASTEURELLA MULTOCIDA WITH CMP-3F(EQUATORIAL)-NEU5AC BOUND PASTEURELLA MULTOCIDA CMP-3F(EQUATORIAL)-NEU5AC SIALYLTRANSFERASE TWO-ROSSMANN DOMTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF PASTEURELLA MULTOCIDA SIALYLTRANSFERASE COMPLEXES WITH ACCEPTOR AND DONOR ANALOGUES REVEAL SUBSTRATE BINDING SITES AND CATALY MECHANISM. BIOCHEMISTRY V. 46 6288 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - LBT C12 H22 O11 C([C@@H]1[....
6 2IY8 - LAT C12 H22 O11 C([C@@H]1[....
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - LBT C12 H22 O11 C([C@@H]1[....
6 2IY8 - LAT C12 H22 O11 C([C@@H]1[....
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - LBT C12 H22 O11 C([C@@H]1[....
6 2IY8 - LAT C12 H22 O11 C([C@@H]1[....
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FN5; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 FN5 1 1
2 CSF 0.639344 1
3 C5P SIA 0.534351 0.923077
4 C2G 0.531532 0.909091
5 CDP 0.509434 0.871795
6 C5G 0.504274 0.922078
7 CXY 0.5 0.922078
8 CDM 0.495726 0.876543
9 CTP 0.495413 0.871795
10 CAR 0.495146 0.858974
11 C5P 0.495146 0.858974
12 C 0.495146 0.858974
13 7XL 0.491071 0.897436
14 CDP MG 0.477064 0.814815
15 CDC 0.462185 0.772727
16 GPC 0.453237 0.848837
17 PMT 0.451128 0.835294
18 1AA 0.445312 0.864198
19 C C 0.425 0.858974
20 UD2 0.40458 0.883117
21 UD1 0.40458 0.883117
22 CSQ 0.4 0.8625
23 CSV 0.4 0.8625
24 91P 0.4 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHK; Ligand: CSF; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 2ihk.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WQD PLP 999 0.0201 0.40142 1.79487
2 3LST SAH 0.01549 0.41348 2.29885
3 2JBM SRT 0.03262 0.41496 2.50627
4 5EOO CIT 0.02755 0.41039 3.01887
5 2WMC MGP 0.00222 0.45536 3.93258
6 2YK7 CSF 0.00002454 0.4205 3.98773
7 5C79 PBU 0.01449 0.43324 4
8 5UCD NAP 0.003596 0.41078 5.76441
9 1RL4 BRR 0.04413 0.40487 5.85106
10 2XG5 EC5 0.01849 0.42492 6.93642
11 2XG5 EC2 0.01849 0.42492 6.93642
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