Receptor
PDB id Resolution Class Description Source Keywords
7KJ9 2.2 Å EC: 4.2.3.37 WILD-TYPE EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH 3 MG2+ AND R 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...
RIS A:405;
 Valid;
 none;
 submit data
283.112 C7 H11 N O7 P2 c1cc(...
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: RIS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RIS 1 1
2 HRX 0.590909 0.947368
3 2E4 0.411765 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: RIS; Similar ligands found: 46
No: Ligand Similarity coefficient
1 ZOL 0.9829
2 NI9 0.9755
3 C6J 0.9569
4 L69 0.9395
5 3YQ 0.9376
6 CBQ 0.9302
7 BZS 0.9185
8 1BY 0.9172
9 M0N 0.9081
10 ING 0.9057
11 ACE PHE 0.9037
12 NZ3 0.9019
13 AHD 0.8988
14 2B4 0.8985
15 DNB 0.8966
16 AVJ 0.8931
17 NZ2 0.8905
18 7UZ 0.8896
19 PIR 0.8868
20 AVI 0.8848
21 49N 0.8838
22 AVO 0.8800
23 1Z8 0.8792
24 0M9 0.8790
25 GTC 0.8746
26 T2D 0.8745
27 7QD 0.8731
28 212 0.8724
29 MOK 0.8703
30 SQP 0.8692
31 61O 0.8678
32 C6M 0.8661
33 6J9 0.8658
34 NRD 0.8638
35 BPY 0.8638
36 B2Y 0.8632
37 HCA 0.8601
38 5UD 0.8601
39 DMA 0.8585
40 S2T 0.8577
41 3GV 0.8575
42 THM 0.8568
43 9PL 0.8567
44 42R 0.8564
45 BTM 0.8538
46 1KM 0.8525
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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