Receptor
PDB id Resolution Class Description Source Keywords
6H4F 2.18 Å EC: 2.-.-.- TARP-3RBOP STAPHYLOCOCCUS AUREUS (STRAIN N315) STAPHYLOCOCCUS AUREUS WALL TEICHOIC ACID GLYCOSYLTRANSFERAFOLD TRANSFERASE
Ref.: METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS ALTERS GLYCOSYLATION TO EVADE IMMUNITY. NATURE V. 563 705 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FQ8 O:401;
G:401;
C:401;
I:401;
P:401;
H:401;
F:401;
B:401;
Q:401;
A:401;
E:401;
D:401;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
660.346 C15 H35 O22 P3 C([C@...
CL B:404;
B:405;
O:403;
A:402;
A:403;
H:403;
B:403;
C:402;
O:402;
F:402;
D:403;
G:402;
Q:403;
H:404;
I:402;
E:402;
G:403;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
MG Q:402;
D:402;
B:402;
H:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GOL B:406;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H21 1.8 Å EC: 2.-.-.- TARP-UDP-GLCNAC-MN STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N3ORGANISM_TAXID: 158879 STAPHYLOCOCCUS AUREUS WALL TEICHOIC ACID INVERTING GLYCOSYLTRANSFERASE GT-A FOLD TRANSFERASE
Ref.: METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS ALTERS GLYCOSYLATION TO EVADE IMMUNITY. NATURE V. 563 705 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 6HNQ - FQ8 C15 H35 O22 P3 C([C@@H]([....
2 6H2N - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 6H4F - FQ8 C15 H35 O22 P3 C([C@@H]([....
4 6H21 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 6HNQ - FQ8 C15 H35 O22 P3 C([C@@H]([....
2 6H2N - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 6H4F - FQ8 C15 H35 O22 P3 C([C@@H]([....
4 6H21 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6HNQ - FQ8 C15 H35 O22 P3 C([C@@H]([....
2 6H2N - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 6H4F - FQ8 C15 H35 O22 P3 C([C@@H]([....
4 6H21 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FQ8; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 FQ8 1 1
2 DX5 0.794118 0.971429
3 LXP 0.794118 0.971429
4 A5P 0.794118 0.971429
5 S6P 0.589744 0.942857
6 GOS 0.540541 0.942857
7 M2P 0.540541 0.942857
8 DG6 0.52381 0.944444
9 LX1 0.487805 0.837838
10 AGP 0.466667 0.767442
11 M6R 0.466667 0.767442
12 R52 0.454545 0.888889
13 R5P 0.454545 0.888889
14 TX4 0.454545 0.645833
15 HG3 0.447368 0.805556
16 R10 0.444444 0.864865
17 PA5 0.444444 0.864865
18 52L 0.44 0.702128
19 PAN 0.4375 0.653061
20 G6Q 0.434783 0.888889
21 9C2 0.428571 0.64
22 F6R 0.425532 0.944444
23 LG6 0.425532 0.864865
24 TG6 0.425532 0.944444
25 6PG 0.425532 0.864865
26 P6F 0.408163 0.916667
27 I22 0.408163 0.944444
28 2FP 0.408163 0.916667
29 P6T 0.408163 0.916667
30 G3P 0.4 0.885714
31 KD0 0.4 0.864865
32 1GP 0.4 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: FQ8; 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 : 6H21; Ligand: UD1; 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: 6h21.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6H21; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6h21.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6H21; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6h21.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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