Receptor
PDB id Resolution Class Description Source Keywords
4G9P 1.55 Å EC: 1.17.7.1 STRUCTURE OF THE GCPE-MECPP (ISPG) COMPLEX FROM THERMUS THER THERMUS THERMOPHILUS OXIDOREDUCTASE ISOPRENOID BIOSYNTHESIS NON MEVALONATE PATHIRON-SULPHUR-CLUSTER TIM-BARREL MECPP
Ref.: STRUCTURE OF THE GCPE (ISPG)-MECPP COMPLEX FROM THE THERMOPHILUS. FEBS LETT. V. 586 3452 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CDI A:502;
 Valid;
 none;
 submit data
278.091 C5 H12 O9 P2 C[C@@...
CL A:504;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
K A:505;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
MES A:503;
A:506;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
SF4 A:501;
 Part of Protein;
 none;
 submit data
351.64 Fe4 S4 [S]12...
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: CDI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CDI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CDI; Similar ligands found: 26
No: Ligand Similarity coefficient
1 43Q 0.9829
2 H6P 0.9132
3 3GQ 0.8885
4 9BZ 0.8841
5 06B 0.8839
6 3PO 0.8837
7 H62 0.8796
8 4TE 0.8702
9 PPK 0.8686
10 HQ6 0.8672
11 CBF 0.8644
12 Q71 0.8643
13 Q7A 0.8640
14 OA3 0.8623
15 44V 0.8617
16 4V6 0.8616
17 PRF 0.8615
18 5NS 0.8609
19 CTS 0.8604
20 B5D 0.8602
21 LTM 0.8571
22 X05 0.8569
23 Q77 0.8554
24 9FQ 0.8536
25 GDL 0.8535
26 MIC 0.8531
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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