Receptor
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
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...
GLU A:5300;
B:9300;
Valid;
Valid;
none;
none;
Ki = 15 uM
147.129 C5 H9 N 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: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 UN1 0.566667 0.96
8 11C 0.566667 0.96
9 HCS 0.555556 0.714286
10 HGA 0.53125 0.666667
11 NPI 0.53125 0.923077
12 HSE 0.518519 0.758621
13 DAB 0.518519 0.666667
14 MEQ 0.515152 0.71875
15 3O3 0.513514 0.727273
16 API 0.5 0.884615
17 NVA 0.5 0.740741
18 ASP 0.481481 0.846154
19 DAS 0.481481 0.846154
20 TNA 0.463415 0.685714
21 ABA 0.461538 0.692308
22 DSN 0.461538 0.655172
23 DBB 0.461538 0.692308
24 SER 0.461538 0.655172
25 RGP 0.459459 0.648649
26 ORN 0.451613 0.689655
27 HOZ 0.451613 0.666667
28 AE5 0.447368 0.727273
29 DCY 0.444444 0.642857
30 CYS 0.444444 0.642857
31 C2N 0.444444 0.666667
32 NLE 0.4375 0.689655
33 S2G 0.433333 0.653846
34 2HG 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 MET 0.424242 0.625
39 MSE 0.424242 0.606061
40 DLY 0.424242 0.666667
41 MED 0.424242 0.625
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 LYS 0.411765 0.645161
46 DHH 0.411765 0.851852
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 LEU 0.4 0.642857
50 5OY 0.4 0.648649
51 AS2 0.4 0.84
52 2JJ 0.4 0.648649
53 ONH 0.4 0.611111
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