Receptor
PDB id Resolution Class Description Source Keywords
4S3A 1.6 Å EC: 1.17.7.1 ISPG IN COMPLEX WITH INTERMEDIATE I 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
GOL A:904;
A:903;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SF4 A:902;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
43Q A:901;
Valid;
none;
submit data
279.099 C5 H13 O9 P2 C[C+]...
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 (2D)
Ligand no: 1; Ligand: 43Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 43Q 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 43Q; Similar ligands found: 9
No: Ligand Similarity coefficient
1 CDI 0.9829
2 H6P 0.9360
3 IPE 0.9304
4 EIP 0.9128
5 IPR 0.9098
6 DED 0.9023
7 DST 0.8981
8 IS3 0.8928
9 43W 0.8733
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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