Receptor
PDB id Resolution Class Description Source Keywords
2JFN 1.9 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF ESCHERICHIA COLI GLUTAMATE RACEMASE IN COMPLEX WITH L-GLUTAMATE AND ACTIVATOR UDP-MURNAC-ALA ESCHERICHIA COLI CELL WALL ISOMERASE CELL SHAPE UDP- MURNAC-ALA PEPTIDOGLYCAN BIOSYNTHESIS GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS
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
GLU A:1287;
Valid;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
UMA A:1286;
Valid;
none;
submit data
750.494 C23 H36 N4 O20 P2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JFN 1.9 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF ESCHERICHIA COLI GLUTAMATE RACEMASE IN COMPLEX WITH L-GLUTAMATE AND ACTIVATOR UDP-MURNAC-ALA ESCHERICHIA COLI CELL WALL ISOMERASE CELL SHAPE UDP- MURNAC-ALA PEPTIDOGLYCAN BIOSYNTHESIS GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS
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 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
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 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GGL 1 1
2 GLU 1 1
3 DGL 1 1
4 DGN 0.62963 0.821429
5 GLN 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 NPI 0.53125 0.923077
11 HGA 0.53125 0.666667
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 NVA 0.5 0.740741
17 API 0.5 0.884615
18 DAS 0.481481 0.846154
19 ASP 0.481481 0.846154
20 TNA 0.463415 0.685714
21 DBB 0.461538 0.692308
22 ABA 0.461538 0.692308
23 DSN 0.461538 0.655172
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 C2N 0.444444 0.666667
31 CYS 0.444444 0.642857
32 NLE 0.4375 0.689655
33 2HG 0.433333 0.653846
34 S2G 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 DLY 0.424242 0.666667
39 MED 0.424242 0.625
40 MET 0.424242 0.625
41 MSE 0.424242 0.606061
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 DHH 0.411765 0.851852
46 LYS 0.411765 0.645161
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 AS2 0.4 0.84
50 5OY 0.4 0.648649
51 ONH 0.4 0.611111
52 2JJ 0.4 0.648649
53 LEU 0.4 0.642857
Ligand no: 2; Ligand: UMA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 UMA 1 1
2 EPZ 0.861111 1
3 UAG 0.822581 0.945205
4 EEB 0.803571 0.985714
5 UML 0.75 0.884615
6 EPU 0.697479 0.957747
7 UD1 0.690265 0.985507
8 UD2 0.690265 0.985507
9 HP7 0.635593 0.971014
10 MJZ 0.630252 0.943662
11 U21 0.62406 0.884615
12 U20 0.62406 0.884615
13 UD7 0.621849 0.985507
14 F5G 0.61157 0.985507
15 F5P 0.598361 0.971429
16 UD4 0.598361 0.971429
17 GDU 0.598214 0.971014
18 UPG 0.598214 0.971014
19 UFM 0.598214 0.971014
20 GUD 0.598214 0.971014
21 UDZ 0.592 0.881579
22 UAG API 0.581699 0.883117
23 U22 0.576642 0.8625
24 UPF 0.568965 0.917808
25 U2F 0.568965 0.917808
26 UGA 0.559322 0.956522
27 UGB 0.559322 0.956522
28 UDX 0.555556 0.942857
29 UAD 0.555556 0.942857
30 UFG 0.555556 0.917808
31 UDM 0.54918 0.943662
32 12V 0.547619 0.930556
33 HWU 0.547619 0.930556
34 USQ 0.546219 0.825
35 UMA FGA LYS DAL DAL 0.539877 0.85
36 G3N 0.528926 0.916667
37 UDP 0.513761 0.914286
38 UTP 0.513514 0.914286
39 UD0 0.513333 0.871795
40 URM 0.504202 0.929577
41 660 0.504202 0.929577
42 4RA 0.5 0.883117
43 IUG 0.492424 0.814815
44 UPU 0.491379 0.942029
45 3UC 0.488 0.917808
46 UNP 0.486957 0.888889
47 UPP 0.483333 0.915493
48 UDH 0.471074 0.844156
49 2QR 0.463087 0.85
50 U 0.458716 0.9
51 U5P 0.458716 0.9
52 2KH 0.444444 0.888889
53 C5G 0.440945 0.917808
54 44P 0.433628 0.876712
55 Y6W 0.428571 0.891892
56 2GW 0.425373 0.930556
57 UDP UDP 0.422414 0.885714
58 491 0.419643 0.728571
59 1GW 0.404255 0.893333
60 UP5 0.401408 0.833333
61 CSV 0.4 0.855263
62 CSQ 0.4 0.855263
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JFN; Ligand: UMA; 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: 2jfn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JFN; Ligand: GLU; 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: 2jfn.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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