Receptor
PDB id Resolution Class Description Source Keywords
2WQQ 2.25 Å EC: 2.4.99.- CRYSTALLOGRAPHIC ANALYSIS OF MONOMERIC CSTII CAMPYLOBACTER JEJUNI GTA CSTII TRANSFERASE SIALYLTRANSFERASE GLYCOSYLTRANSFER
Ref.: NMR SPECTROSCOPIC CHARACTERIZATION OF THE SIALYLTRA CSTII FROM CAMPLYOBACTER JEJUNI: HISTIDINE 188 IS T GENERAL BASE. BIOCHEMISTRY V. 48 11220 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CSF A:1259;
Valid;
none;
submit data
632.442 C20 H30 F N4 O16 P CC(=O...
PEG A:1260;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WQQ 2.25 Å EC: 2.4.99.- CRYSTALLOGRAPHIC ANALYSIS OF MONOMERIC CSTII CAMPYLOBACTER JEJUNI GTA CSTII TRANSFERASE SIALYLTRANSFERASE GLYCOSYLTRANSFER
Ref.: NMR SPECTROSCOPIC CHARACTERIZATION OF THE SIALYLTRA CSTII FROM CAMPLYOBACTER JEJUNI: HISTIDINE 188 IS T GENERAL BASE. BIOCHEMISTRY V. 48 11220 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2X62 - CH C9 H15 N3 O8 P [P+](OCC1O....
2 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
4 2X61 - CH C9 H15 N3 O8 P [P+](OCC1O....
5 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2P2V - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2X62 - CH C9 H15 N3 O8 P [P+](OCC1O....
3 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2X61 - CH C9 H15 N3 O8 P [P+](OCC1O....
6 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 2WQQ; Ligand: CSF; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 2wqq.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IGH FMN 0.0382 0.40439 1.37457
2 4IGH ORO 0.0382 0.40439 1.37457
3 4IGH 1EA 0.0382 0.40439 1.37457
4 5N9X THR 0.02397 0.40044 1.37457
5 1I7M CG 0.01037 0.41294 2.24719
6 1GPM CIT 0.02831 0.40071 2.74914
7 2O66 FLC 0.01041 0.42506 3.7037
8 2JFV FLC 0.01843 0.41343 3.78007
9 2Z4T C5P 0.01132 0.41107 3.78007
10 2AJ4 GLA 0.02427 0.40292 3.78007
11 1UI0 URA 0.01749 0.41477 3.90244
12 3LL5 IP8 0.02479 0.40508 4.01606
13 4FMS BDP 0.02178 0.40535 4.46735
14 1VBO MAN MAN MAN 0.01556 0.40595 4.69799
15 1LCF OXL 0.01955 0.40348 5.15464
16 3T5M AMP 0.02819 0.40084 6.18557
17 4YSX MLI 0.02816 0.40024 6.18557
18 3ESS 18N 0.01219 0.41762 7.3913
19 3KDM TES 0.006527 0.4317 10.6667
20 5J6Y BGC 0.01996 0.40397 12.766
21 5J6Y GLC 0.01996 0.40397 12.766
22 5BO9 CSF 0.000006781 0.50053 24.3986
23 5BO9 SIA GAL NGS 0.00008626 0.4192 24.3986
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