Receptor
PDB id Resolution Class Description Source Keywords
2JFQ 2.15 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS GLUTAMATE RACEMASE IN COMPLEX WITH D-GLUTAMATE STAPHYLOCOCCUS AUREUS CELL WALL ISOMERASE CELL SHAPE GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS PEPTIDOGLYCAN BIOSYNTHESIS
Ref.: EXPLOITATION OF STRUCTURAL AND REGULATORY DIVERSITY IN GLUTAMATE RACEMASES NATURE V. 447 817 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGL A:1267;
B:1267;
Valid;
Valid;
none;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JFQ 2.15 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS GLUTAMATE RACEMASE IN COMPLEX WITH D-GLUTAMATE STAPHYLOCOCCUS AUREUS CELL WALL ISOMERASE CELL SHAPE GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS PEPTIDOGLYCAN BIOSYNTHESIS
Ref.: EXPLOITATION OF STRUCTURAL AND REGULATORY DIVERSITY IN GLUTAMATE RACEMASES NATURE V. 447 817 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
4 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
5 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
6 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
7 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
8 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
9 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
10 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
11 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGL; 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 : 2JFQ; Ligand: DGL; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 2jfq.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1X87 NAD 0.01732 0.40689 1.74825
2 2H7C SIA 0.005151 0.42659 2.0979
3 2WK9 PLP 0.02365 0.40814 2.44755
4 2WK9 PLG 0.02839 0.40638 2.44755
5 5DNC ASN 0.01081 0.40394 2.7972
6 1F8I SIN 0.001776 0.44725 3.4965
7 3IT6 ORN 0.007112 0.41928 3.51759
8 1L5J TRA 0.01118 0.40784 4.1958
9 1RYO OXL 0.009315 0.40172 4.1958
10 3GBR PRP 0.03622 0.40091 4.1958
11 4OWK NGA 0.009968 0.40755 4.34783
12 5G5G MCN 0.04089 0.40226 4.80349
13 3HGM ATP 0.01846 0.40238 5.44218
14 4R0M FA5 0.02773 0.40088 5.94406
15 1M2X MCO 0.01484 0.40524 6.72646
16 5ITZ GDP 0.01437 0.41092 7.34266
17 3IP8 B85 0.01026 0.40068 7.66129
18 1ZUA NAP 0.04786 0.41133 7.69231
19 1ZUA TOL 0.04786 0.41133 7.69231
20 2PHW MAN MAN 0.01379 0.40334 8.33333
21 2PHR MAN MAN 0.01412 0.40282 8.33333
22 2GND MAN MMA 0.01435 0.40248 8.33333
23 2PHF MAN MAN 0.01437 0.40245 8.33333
24 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01628 0.40149 9.30233
25 5B19 TLA 0.000003275 0.57245 24.1379
26 5HRA DAS 0.0001238 0.49325 25.1748
27 5EYK 5U5 0.01478 0.41464 27.1186
28 2DX7 CIT 0.0000146 0.54002 32.4561
Pocket No.: 2; Query (leader) PDB : 2JFQ; Ligand: DGL; 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: 2jfq.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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