Receptor
PDB id Resolution Class Description Source Keywords
4C13 1.9 Å EC: 6.3.2.7 X-RAY CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS MURE WITH U ALA-GLU-LYS STAPHYLOCOCCUS AUREUS LIGASE MURE
Ref.: SPECIFICITY DETERMINANTS FOR LYSINE INCORPORATION I STAPHYLOCOCCUS AUREUS PEPTIDOGLYCAN AS REVEALED BY STRUCTURE OF A MURE ENZYME TERNARY COMPLEX. J.BIOL.CHEM. V. 288 33439 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:504;
A:503;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
UML A:598;
 Valid;
 none;
 submit data
1007.78 C34 H55 N7 O24 P2 C[C@@...
CL A:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
K A:605;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
PO4 A:601;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C12 1.8 Å EC: 6.3.2.7 X-RAY CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS MURE WITH UDP-MURNAC-ALA-GLU-LYS AND ADP STAPHYLOCOCCUS AUREUS LIGASE
Ref.: SPECIFICITY DETERMINANTS FOR LYSINE INCORPORATION I STAPHYLOCOCCUS AUREUS PEPTIDOGLYCAN AS REVEALED BY STRUCTURE OF A MURE ENZYME TERNARY COMPLEX. J.BIOL.CHEM. V. 288 33439 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C13 - UML C34 H55 N7 O24 P2 C[C@@H](C(....
2 4C12 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C13 - UML C34 H55 N7 O24 P2 C[C@@H](C(....
2 4C12 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C13 - UML C34 H55 N7 O24 P2 C[C@@H](C(....
2 4C12 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UML; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 UML 1 1
2 UAG 0.84058 0.935897
3 UMA 0.75 0.884615
4 EPZ 0.683824 0.884615
5 UAG API 0.656442 0.949367
6 EEB 0.654676 0.873418
7 EPU 0.575342 0.85
8 UD1 0.564286 0.871795
9 UD2 0.564286 0.871795
10 U21 0.564103 0.902439
11 U20 0.564103 0.902439
12 UMA FGA LYS DAL DAL 0.541436 0.9625
13 U22 0.534591 0.926829
14 HP7 0.524138 0.858974
15 MJZ 0.520548 0.884615
16 UD7 0.513699 0.871795
17 F5P 0.506757 0.884615
18 UD4 0.506757 0.884615
19 F5G 0.506757 0.871795
20 UDZ 0.493421 0.831325
21 GDU 0.478571 0.858974
22 UFM 0.478571 0.858974
23 UPG 0.478571 0.858974
24 12V 0.467105 0.82716
25 HWU 0.467105 0.82716
26 AWU 0.464789 0.858974
27 UAD 0.458333 0.858974
28 UPF 0.458333 0.817073
29 U2F 0.458333 0.817073
30 UDX 0.458333 0.858974
31 UD0 0.457143 0.802326
32 UDM 0.456376 0.884615
33 UDP ALA FGA CYS DAL DAL MUB C C A9Z 0.454167 0.819149
34 4RA 0.454023 0.790698
35 UGB 0.452055 0.846154
36 UGA 0.452055 0.846154
37 G3N 0.44898 0.884615
38 UFG 0.448276 0.817073
39 USQ 0.442177 0.761364
40 UGF 0.439189 0.804878
41 UDH 0.42069 0.935897
42 IUG 0.415094 0.733333
43 UTP 0.410072 0.810127
44 UDP 0.408759 0.810127
45 AMV ALA FGA LYS DAL DAL 0.408537 0.6875
46 660 0.408163 0.871795
47 URM 0.408163 0.871795
48 3UC 0.407895 0.817073
49 U5F 0.407143 0.810127
50 AMU ALA GMA LYS NH2 0.4 0.696203
Similar Ligands (3D)
Ligand no: 1; Ligand: UML; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C12; Ligand: UML; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4c12.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1E8C UAG API 44.1118
Pocket No.: 2; Query (leader) PDB : 4C12; Ligand: UML; 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: 4c12.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C12; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4c12.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4C12; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4c12.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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