Receptor
PDB id Resolution Class Description Source Keywords
7KJ8 1.9 Å EC: 4.2.3.37 WILD-TYPE EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH 3 MG2+ AND P STREPTOMYCES COELICOLOR TERPENE CYCLASE COMPLEX BISPHOSPHONATE INHIBITOR PAMIDRONLYASE
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...
210 A:405;
 Valid;
 none;
 submit data
235.069 C3 H11 N O7 P2 C(CN)...
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: 210; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 210 1 1
2 212 0.615385 0.925
3 NRD 0.551724 0.880952
4 028 0.40625 0.617021
Similar Ligands (3D)
Ligand no: 1; Ligand: 210; Similar ligands found: 50
No: Ligand Similarity coefficient
1 AHD 0.9752
2 BFM 0.9061
3 0M9 0.8937
4 CIT 0.8935
5 911 0.8928
6 SIF 0.8921
7 7A2 0.8921
8 2PG 0.8907
9 DMO 0.8890
10 PPK 0.8879
11 3PO 0.8877
12 KBB 0.8872
13 FLC 0.8839
14 NTC 0.8827
15 OEM 0.8769
16 FBV 0.8755
17 NFQ 0.8753
18 FB1 0.8744
19 7A3 0.8739
20 EYK 0.8734
21 787 0.8717
22 1U1 0.8713
23 XSP 0.8699
24 NCD 0.8692
25 CDV 0.8689
26 X6X 0.8689
27 GLA 0.8687
28 K2P 0.8682
29 K5W 0.8677
30 ICT 0.8673
31 N8P 0.8669
32 ATH 0.8662
33 ENL 0.8658
34 SVD 0.8650
35 SF9 0.8648
36 GXL 0.8647
37 TRA 0.8640
38 V6F 0.8619
39 AH8 0.8613
40 ECG 0.8611
41 NTM 0.8611
42 PSV 0.8599
43 MFU 0.8598
44 XCZ 0.8584
45 GLC 0.8572
46 GAL 0.8565
47 BGC 0.8560
48 ZOL 0.8552
49 X09 0.8545
50 G3F 0.8542
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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