Receptor
PDB id Resolution Class Description Source Keywords
5UXM 1.54 Å EC: 2.5.1.54 TYPE II DAH7PS FROM PSEUDOMONAS AERUGINOSA WITH TRP BOUND PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 TRANSFERASE DAH7PS 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPSYNTHASE SHIKIMATE PATHWAY
Ref.: A PSEUDOISOSTRUCTURAL TYPE II DAH7PS ENZYME FROM PS AERUGINOSA: ALTERNATIVE EVOLUTIONARY STRATEGIES TO SHIKIMATE PATHWAY FLUX. BIOCHEMISTRY V. 57 2667 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEP A:501;
Valid;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
CO A:505;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
TRP A:502;
Valid;
none;
Kd = 3.6 uM
204.225 C11 H12 N2 O2 c1ccc...
PO4 A:504;
A:503;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
CL A:506;
A:507;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UXM 1.54 Å EC: 2.5.1.54 TYPE II DAH7PS FROM PSEUDOMONAS AERUGINOSA WITH TRP BOUND PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 TRANSFERASE DAH7PS 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPSYNTHASE SHIKIMATE PATHWAY
Ref.: A PSEUDOISOSTRUCTURAL TYPE II DAH7PS ENZYME FROM PS AERUGINOSA: ALTERNATIVE EVOLUTIONARY STRATEGIES TO SHIKIMATE PATHWAY FLUX. BIOCHEMISTRY V. 57 2667 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5UXM Kd = 3.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5UXO - PEP C3 H5 O6 P C=C(C(=O)O....
3 5UXN Kd = 23 uM TYR C9 H11 N O3 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5UXM Kd = 3.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5UXO - PEP C3 H5 O6 P C=C(C(=O)O....
3 5UXN Kd = 23 uM TYR C9 H11 N O3 c1cc(ccc1C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5UXM Kd = 3.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5UXO - PEP C3 H5 O6 P C=C(C(=O)O....
3 5UXN Kd = 23 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 5E40 - DTY C9 H11 N O3 c1cc(ccc1C....
5 3PFP - 036 C7 H16 O10 P2 C(CC[C@H](....
6 3NV8 - PEP C3 H5 O6 P C=C(C(=O)O....
7 5E2L Kd = 93 uM DPN C9 H11 N O2 c1ccc(cc1)....
8 2B7O - PEP C3 H5 O6 P C=C(C(=O)O....
9 2YPP Kd = 39 uM TYR C9 H11 N O3 c1cc(ccc1C....
10 2YPO Kd = 21 uM PHE C9 H11 N O2 c1ccc(cc1)....
11 5E5G Kd = 700 uM DTR C11 H12 N2 O2 c1ccc2c(c1....
12 5E7Z - TRP C11 H12 N2 O2 c1ccc2c(c1....
13 3KGF - PHE C9 H11 N O2 c1ccc(cc1)....
14 3NUE - TRP C11 H12 N2 O2 c1ccc2c(c1....
15 5E4N - DTY C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PEP 1 1
2 UVW 0.44 0.709677
Ligand no: 2; Ligand: TRP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.476923 0.704545
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UXM; Ligand: TRP; 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: 5uxm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UXM; Ligand: TRP; 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: 5uxm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UXM; Ligand: TRP; 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: 5uxm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5UXM; Ligand: TRP; 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: 5uxm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5UXM; Ligand: PEP; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 5uxm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3TFC PEP 2.33766
2 1OF8 G3P 2.43243
3 1OF8 PEP 2.43243
4 5CKS 52L 5.98291
Pocket No.: 6; Query (leader) PDB : 5UXM; Ligand: PEP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5uxm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5UXM; Ligand: PEP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5uxm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5UXM; Ligand: PEP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5uxm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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