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: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 DGL 1 1
2 GLU 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 11C 0.566667 0.96
8 UN1 0.566667 0.96
9 HCS 0.555556 0.714286
10 KSN 0.552632 0.774194
11 NPI 0.53125 0.923077
12 HGA 0.53125 0.666667
13 HSE 0.518519 0.758621
14 DAB 0.518519 0.666667
15 MEQ 0.515152 0.71875
16 3O3 0.513514 0.727273
17 NVA 0.5 0.740741
18 API 0.5 0.884615
19 ASP 0.481481 0.846154
20 DAS 0.481481 0.846154
21 TNA 0.463415 0.685714
22 SER 0.461538 0.655172
23 ABA 0.461538 0.692308
24 DBB 0.461538 0.692308
25 DSN 0.461538 0.655172
26 RGP 0.459459 0.648649
27 ORN 0.451613 0.689655
28 HOZ 0.451613 0.666667
29 AE5 0.447368 0.727273
30 DCY 0.444444 0.642857
31 CYS 0.444444 0.642857
32 C2N 0.444444 0.666667
33 NLE 0.4375 0.689655
34 2HG 0.433333 0.653846
35 S2G 0.433333 0.653846
36 26P 0.428571 0.857143
37 ASN 0.428571 0.677419
38 3GC 0.425 0.705882
39 MED 0.424242 0.625
40 MSE 0.424242 0.606061
41 DLY 0.424242 0.666667
42 MET 0.424242 0.625
43 BIX 0.418605 0.631579
44 MF3 0.416667 0.625
45 CBH 0.414634 0.774194
46 LYS 0.411765 0.645161
47 DHH 0.411765 0.851852
48 SHR 0.409091 0.774194
49 2NP 0.405405 0.71875
50 ONH 0.4 0.611111
51 5OY 0.4 0.648649
52 LEU 0.4 0.642857
53 AS2 0.4 0.84
54 2JJ 0.4 0.648649
Ligand no: 2; Ligand: UMA; Similar ligands found: 63
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 UD2 0.690265 0.985507
8 UD1 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 UD4 0.598361 0.971429
16 F5P 0.598361 0.971429
17 UFM 0.598214 0.971014
18 GUD 0.598214 0.971014
19 UPG 0.598214 0.971014
20 GDU 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 UGB 0.559322 0.956522
27 UGA 0.559322 0.956522
28 UDX 0.555556 0.942857
29 UFG 0.555556 0.917808
30 UAD 0.555556 0.942857
31 UDM 0.54918 0.943662
32 HWU 0.547619 0.930556
33 12V 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 U5F 0.508929 0.914286
41 URM 0.504202 0.929577
42 660 0.504202 0.929577
43 4RA 0.5 0.883117
44 IUG 0.492424 0.814815
45 UPU 0.491379 0.942029
46 3UC 0.488 0.917808
47 UNP 0.486957 0.888889
48 UPP 0.483333 0.915493
49 UDH 0.471074 0.844156
50 2QR 0.463087 0.85
51 U5P 0.458716 0.9
52 U 0.458716 0.9
53 2KH 0.444444 0.888889
54 C5G 0.440945 0.917808
55 44P 0.433628 0.876712
56 Y6W 0.428571 0.891892
57 2GW 0.425373 0.930556
58 UDP UDP 0.422414 0.885714
59 491 0.419643 0.728571
60 1GW 0.404255 0.893333
61 UP5 0.401408 0.833333
62 CSQ 0.4 0.855263
63 CSV 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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