Receptor
PDB id Resolution Class Description Source Keywords
1XFG 1.85 Å EC: 2.6.1.16 GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE COMPLEXED WITH L-GLU HYDROXAMATE ESCHERICHIA COLI GLUTAMINE AMIDOTRANSFERASE; N-TERMINAL NUCLEOPHILE
Ref.: SUBSTRATE BINDING IS REQUIRED FOR ASSEMBLY OF THE ACTIVE CONFORMATION OF THE CATALYTIC SITE IN NTN AMIDOTRANSFERASES: EVIDENCE FROM THE 1.8 ANGSTROM CRYSTAL STRUCTURE OF THE GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE STRUCTURE
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:5302;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
HGA A:5300;
B:9300;
Valid;
Valid;
none;
none;
submit data
162.144 C5 H10 N2 O4 C(CC(...
NA A:5301;
B:9301;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XFF 1.8 Å EC: 2.6.1.16 GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE COMPLEXED WITH GLUTAMATE ESCHERICHIA COLI COMPLEX (TRANSFERASE/INHIBITOR); GLUTAMINE AMIDOTRANSFERASE
Ref.: SUBSTRATE BINDING IS REQUIRED FOR ASSEMBLY OF THE ACTIVE CONFORMATION OF THE CATALYTIC SITE IN NTN AMIDOTRANSFERASES: EVIDENCE FROM THE 1.8 ANGSTROM CRYSTAL STRUCTURE OF THE GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE STRUCTURE
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HGA; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 HGA 1 1
2 MEQ 0.617647 0.675
3 DGL 0.53125 0.666667
4 GLN 0.53125 0.75
5 GLU 0.53125 0.666667
6 DGN 0.53125 0.75
7 GGL 0.53125 0.666667
8 3GC 0.512195 0.666667
9 SD4 0.5 0.871795
10 API 0.424242 0.648649
11 ONH 0.421053 0.75
12 GSH 0.42 0.622222
13 NNH 0.414634 0.604167
14 5Q1 0.408163 0.780488
15 5PU 0.408163 0.780488
16 UN1 0.405405 0.648649
17 11C 0.405405 0.648649
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XFF; Ligand: GLU; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 1xff.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YG3 FAD 0.04094 0.40252 2.08333
2 4HVA 4HV 0.02395 0.40174 2.08333
3 4POW OP1 0.008415 0.41491 2.5
4 1R6D NAD 0.04831 0.40782 2.5
5 3TN7 NJP 0.02747 0.4024 2.5
6 1XG5 NAP 0.02599 0.4036 2.91667
7 4IP7 FBP 0.01149 0.40104 2.91667
8 3LU1 NAD 0.01338 0.41799 3.33333
9 4FN4 NAD 0.01641 0.41237 3.33333
10 2JAP NDP 0.009432 0.42554 4.16667
11 2JAH NDP 0.01419 0.41673 4.16667
12 1SB8 NAD 0.04243 0.40732 4.16667
13 1SB8 UD2 0.04796 0.40732 4.16667
14 1Z45 NAD 0.00914 0.42497 4.58333
15 5BVE 4VG 0.02638 0.4245 4.58333
16 1KEW NAD 0.04986 0.40573 4.58333
17 1UDB NAD 0.03054 0.41705 5
18 3E7W AMP 0.008268 0.40555 5.87084
19 1XHL NDP 0.02573 0.40496 6.25
20 3Q9T FAY 0.04149 0.40044 6.25
21 2IO8 ADP 0.00969 0.41526 6.66667
22 1XKQ NDP 0.01785 0.41405 6.66667
23 1COY FAD 0.02066 0.41875 7.5
24 3DHV DAL AMP 0.01026 0.4108 7.5
25 3N0S ACO 0.03066 0.40529 7.5
26 1N4W FAD 0.04101 0.405 7.5
27 1RDS GPC 0.006536 0.41028 7.61905
28 1U2Z SAH 0.009707 0.41523 8.75
29 4ZFL 4NK 0.00006381 0.4354 18.8034
30 1CT9 GLN 0.000001977 0.54871 30
Pocket No.: 2; Query (leader) PDB : 1XFF; Ligand: GLU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1xff.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback