Receptor
PDB id Resolution Class Description Source Keywords
7KJE 1.6 Å EC: 4.2.3.37 F96S EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH 3 MG2+ AND NERIDR STREPTOMYCES COELICOLOR TERPENE CYCLASE COMPLEX BISPHOSPHONATE INHIBITOR RISEDRONLYASE
Ref.: AN AROMATIC CLUSTER IN THE ACTIVE SITE OF EPI -ISOZ SYNTHASE IS AN ELECTROSTATIC TOGGLE FOR DIVERGENT T CYCLIZATION PATHWAYS. BIOCHEMISTRY V. 59 4744 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:403;
A:401;
A:402;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
SO4 A:404;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
NRD A:405;
 Valid;
 none;
 submit data
277.149 C6 H17 N O7 P2 C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7KJG 1.3 Å EC: 4.2.3.37 F96M EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH 3 MG2+ AND BTAC STREPTOMYCES COELICOLOR TERPENE CYCLASE COMPLEX BISPHOSPHONATE INHIBITOR RISEDRONLYASE
Ref.: AN AROMATIC CLUSTER IN THE ACTIVE SITE OF EPI -ISOZ SYNTHASE IS AN ELECTROSTATIC TOGGLE FOR DIVERGENT T CYCLIZATION PATHWAYS. BIOCHEMISTRY V. 59 4744 2020
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 7KJD - RIS C7 H11 N O7 P2 c1cc(cnc1)....
2 3KB9 - BTM C13 H22 N CC[N+](CC)....
3 7KJ8 - 210 C3 H11 N O7 P2 C(CN)C(O)(....
4 6AXM - BTM C13 H22 N CC[N+](CC)....
5 4LUU - BTM C13 H22 N CC[N+](CC)....
6 6AXN - BTM C13 H22 N CC[N+](CC)....
7 7KJF - NRD C6 H17 N O7 P2 C(CCC(O)(P....
8 4LXW - BTM C13 H22 N CC[N+](CC)....
9 4LZ0 - BTM C13 H22 N CC[N+](CC)....
10 4LTZ - BTM C13 H22 N CC[N+](CC)....
11 3LG5 - BTM C13 H22 N CC[N+](CC)....
12 6AXU - BTM C13 H22 N CC[N+](CC)....
13 7KJ9 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
14 6OFV - BTM C13 H22 N CC[N+](CC)....
15 7KJE - NRD C6 H17 N O7 P2 C(CCC(O)(P....
16 4LZ3 - BTM C13 H22 N CC[N+](CC)....
17 6AX9 - BTM C13 H22 N CC[N+](CC)....
18 7KJG - BTM C13 H22 N CC[N+](CC)....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 7KJD - RIS C7 H11 N O7 P2 c1cc(cnc1)....
2 3KB9 - BTM C13 H22 N CC[N+](CC)....
3 7KJ8 - 210 C3 H11 N O7 P2 C(CN)C(O)(....
4 6AXM - BTM C13 H22 N CC[N+](CC)....
5 4LUU - BTM C13 H22 N CC[N+](CC)....
6 6AXN - BTM C13 H22 N CC[N+](CC)....
7 7KJF - NRD C6 H17 N O7 P2 C(CCC(O)(P....
8 4LXW - BTM C13 H22 N CC[N+](CC)....
9 4LZ0 - BTM C13 H22 N CC[N+](CC)....
10 4LTZ - BTM C13 H22 N CC[N+](CC)....
11 3LG5 - BTM C13 H22 N CC[N+](CC)....
12 6AXU - BTM C13 H22 N CC[N+](CC)....
13 7KJ9 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
14 6OFV - BTM C13 H22 N CC[N+](CC)....
15 7KJE - NRD C6 H17 N O7 P2 C(CCC(O)(P....
16 4LZ3 - BTM C13 H22 N CC[N+](CC)....
17 6AX9 - BTM C13 H22 N CC[N+](CC)....
18 7KJG - BTM C13 H22 N CC[N+](CC)....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 7KJD - RIS C7 H11 N O7 P2 c1cc(cnc1)....
2 3KB9 - BTM C13 H22 N CC[N+](CC)....
3 7KJ8 - 210 C3 H11 N O7 P2 C(CN)C(O)(....
4 6AXM - BTM C13 H22 N CC[N+](CC)....
5 4LUU - BTM C13 H22 N CC[N+](CC)....
6 6AXN - BTM C13 H22 N CC[N+](CC)....
7 7KJF - NRD C6 H17 N O7 P2 C(CCC(O)(P....
8 4LXW - BTM C13 H22 N CC[N+](CC)....
9 4LZ0 - BTM C13 H22 N CC[N+](CC)....
10 4LTZ - BTM C13 H22 N CC[N+](CC)....
11 3LG5 - BTM C13 H22 N CC[N+](CC)....
12 6AXU - BTM C13 H22 N CC[N+](CC)....
13 7KJ9 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
14 6OFV - BTM C13 H22 N CC[N+](CC)....
15 7KJE - NRD C6 H17 N O7 P2 C(CCC(O)(P....
16 4LZ3 - BTM C13 H22 N CC[N+](CC)....
17 6AX9 - BTM C13 H22 N CC[N+](CC)....
18 7KJG - BTM C13 H22 N CC[N+](CC)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NRD; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 NRD 1 1
2 212 0.689655 0.95
3 028 0.575758 0.711111
4 252 0.558824 0.695652
5 H23 0.558824 0.695652
6 210 0.551724 0.880952
7 AHD 0.428571 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: NRD; Similar ligands found: 7
No: Ligand Similarity coefficient
1 HRX 0.8919
2 0M7 0.8874
3 0M9 0.8854
4 FB5 0.8810
5 1BY 0.8790
6 PCX 0.8666
7 RIS 0.8638
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7KJG; Ligand: BTM; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 7kjg.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5DZ2 212 36.3905
2 5DZ2 212 36.3905
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