Receptor
PDB id Resolution Class Description Source Keywords
1EYN 1.7 Å EC: 2.5.1.7 STRUCTURE OF MURA LIGANDED WITH THE EXTRINSIC FLUORESCENCE P ENTEROBACTER CLOACAE INSIDE-OUT ALPHA-BETA BARREL; L-ISOASPARTATE IN POSITION 67TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF THE FLUORES PROBE 8-ANILINO-1-NAPHTHALENE SULFONATE (ANS) WITH ANTIBIOTIC TARGET MURA. PROC.NATL.ACAD.SCI.USA V. 97 6345 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN A:550;
Valid;
none;
Kd = 40.8 uM
299.344 C16 H13 N O3 S c1ccc...
GOL A:551;
A:552;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EYN 1.7 Å EC: 2.5.1.7 STRUCTURE OF MURA LIGANDED WITH THE EXTRINSIC FLUORESCENCE P ENTEROBACTER CLOACAE INSIDE-OUT ALPHA-BETA BARREL; L-ISOASPARTATE IN POSITION 67TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF THE FLUORES PROBE 8-ANILINO-1-NAPHTHALENE SULFONATE (ANS) WITH ANTIBIOTIC TARGET MURA. PROC.NATL.ACAD.SCI.USA V. 97 6345 2000
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1DLG - HAI C6 H14 N C1CCC(CC1)....
2 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
7 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
8 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
9 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
11 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
13 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1DLG - HAI C6 H14 N C1CCC(CC1)....
5 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
11 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
13 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
14 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
15 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
17 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3ZH4 - FLC C6 H5 O7 C(C(=O)[O-....
5 1DLG - HAI C6 H14 N C1CCC(CC1)....
6 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
10 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
11 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
13 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
14 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
15 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
17 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
18 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
19 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EYN; Ligand: 2AN; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 1eyn.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GCG DGY 0.03261 0.41163 2.12121
2 2XMI FLC 0.02352 0.41214 2.71493
3 3V1S 0LH 0.04346 0.41073 3.41615
4 2GK6 ADP 0.04796 0.40681 4.29594
5 1T3D CYS 0.04167 0.40514 5.53633
6 3JUT GTQ 0.01515 0.44265 6.92308
7 3UEC ALA ARG TPO LYS 0.04181 0.41229 11.6438
8 3QUG GIX 0.01418 0.43143 18.254
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