Receptor
PDB id Resolution Class Description Source Keywords
1S17 1.95 Å EC: 3.5.1.88 IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEFORMYLASE PSEUDOMONAS AERUGINOSA PEPTIDE DEFORMYLASE INHIBITOR RATIONAL DRUG DESIGN ANTIBIOPROTEIN-LIGAND COMPLEX HYDROLASE
Ref.: IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEF INHIBITORS BIOORG.MED.CHEM.LETT. V. 14 1477 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GNR A:501;
B:601;
Valid;
Valid;
none;
none;
ic50 < 5 nM
238.263 C10 H10 N2 O3 S c1ccc...
GOL A:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NI A:301;
B:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S17 1.95 Å EC: 3.5.1.88 IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEFORMYLASE PSEUDOMONAS AERUGINOSA PEPTIDE DEFORMYLASE INHIBITOR RATIONAL DRUG DESIGN ANTIBIOPROTEIN-LIGAND COMPLEX HYDROLASE
Ref.: IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEF INHIBITORS BIOORG.MED.CHEM.LETT. V. 14 1477 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
2 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1BS8 - MET ALA SER n/a n/a
3 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
5 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
6 1BS6 - MET ALA SER n/a n/a
7 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
8 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1BS8 - MET ALA SER n/a n/a
3 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
5 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
6 1BS6 - MET ALA SER n/a n/a
7 2EW6 ic50 = 10.8 uM Y13 C17 H17 N O4 c1cc(ccc1C....
8 2EW5 ic50 = 1.25 uM Y12 C21 H21 N O5 CC(=O)Oc1c....
9 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
11 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
12 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
13 4DR9 ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 3M6Q Kd = 48 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GNR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GNR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S17; Ligand: GNR; 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: 1s17.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1S17; Ligand: GNR; 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: 1s17.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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