Receptor
PDB id Resolution Class Description Source Keywords
4S3F 1.7 Å EC: 1.17.7.1 ISPG IN COMPLEX WITH INHIBITOR 8 (COMPOUND 1077) THERMUS THERMOPHILUS HB8 METHYLERYTHRITOL-PHOSPHATE PATHWAY TERPENE BIOSYNTHESIS IRENZYMES REACTION MECHANISMS DRUG DEVELOPMENT OXIDOREDUCT
Ref.: ATOMIC-RESOLUTION STRUCTURES OF DISCRETE STAGES ON REACTION COORDINATE OF THE [FE4S4] ENZYME ISPG (GCP J.MOL.BIOL. V. 427 2220 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3S A:901;
Part of Protein;
none;
submit data
295.795 Fe3 S4 S1[Fe...
43W A:902;
Valid;
none;
ic50 = 580 nM
230.05 C4 H8 O7 P2 C#CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S3F 1.7 Å EC: 1.17.7.1 ISPG IN COMPLEX WITH INHIBITOR 8 (COMPOUND 1077) THERMUS THERMOPHILUS HB8 METHYLERYTHRITOL-PHOSPHATE PATHWAY TERPENE BIOSYNTHESIS IRENZYMES REACTION MECHANISMS DRUG DEVELOPMENT OXIDOREDUCT
Ref.: ATOMIC-RESOLUTION STRUCTURES OF DISCRETE STAGES ON REACTION COORDINATE OF THE [FE4S4] ENZYME ISPG (GCP J.MOL.BIOL. V. 427 2220 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4G9P - CDI C5 H12 O9 P2 C[C@@]1([C....
2 4S3C - 43Q C5 H13 O9 P2 C[C+](CO)[....
3 4S39 - H6P C5 H12 O8 P2 C/C(=CCO[P....
4 4S3B - 43Q C5 H13 O9 P2 C[C+](CO)[....
5 4S23 - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 4S3A - 43Q C5 H13 O9 P2 C[C+](CO)[....
7 4S38 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 4S3F ic50 = 580 nM 43W C4 H8 O7 P2 C#CCCOP(=O....
9 4S3E ic50 = 770 nM 0CG C3 H6 O7 P2 C#CCOP(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 43W; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 43W 1 1
2 0CG 0.527778 0.903226
3 P23 0.5 0.852941
4 DED 0.461538 0.630435
5 IPR 0.45 0.805556
6 0CH 0.45 0.805556
7 0JX 0.439024 0.967742
8 P25 0.439024 0.763158
9 IPE 0.439024 0.789474
10 0K2 0.428571 0.878788
11 0O3 0.418605 0.810811
12 P22 0.416667 0.787879
13 EIP 0.409091 0.783784
14 0CJ 0.409091 0.763158
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S3F; Ligand: 43W; 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: 4s3f.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4S3F; Ligand: 43W; 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: 4s3f.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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