Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CSF A:1741;
Valid;
none;
Ki = 10.2 uM
632.442 C20 H30 F N4 O16 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 - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
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 - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
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 - GLC GAL n/a n/a
6 2IY8 - BGC GAL n/a n/a
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 (2D)
Ligand no: 1; Ligand: CSF; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 CSF 1 1
2 NCC 0.691667 0.948052
3 FN5 0.639344 1
4 C5P SIA 0.576923 0.923077
5 C2G 0.513043 0.909091
6 CDP 0.504587 0.871795
7 CTP 0.491071 0.871795
8 HF4 0.491071 0.871795
9 CDM 0.479339 0.876543
10 C 0.476636 0.858974
11 CAR 0.476636 0.858974
12 C5P 0.476636 0.858974
13 7XL 0.474138 0.897436
14 0RC 0.461538 0.875
15 C5G 0.451613 0.922078
16 PMT 0.448529 0.835294
17 CXY 0.448 0.922078
18 CDC 0.447154 0.772727
19 2TM 0.444444 0.8625
20 CDP RB0 0.444444 0.873418
21 CDP MG 0.438596 0.846154
22 A7R 0.425373 0.8625
23 1AA 0.421053 0.864198
24 FZQ 0.418033 0.766667
25 GPC 0.410959 0.848837
Similar Ligands (3D)
Ligand no: 1; Ligand: CSF; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHK; Ligand: CSF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ihk.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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