Receptor
PDB id Resolution Class Description Source Keywords
3KB9 1.6 Å EC: 4.2.3.37 EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH MG, INORGANIC PYROPHOSPHATE AND BENZYL TRIETHYL AMMONIUM CATION STREPTOMYCES COELICOLOR TERPENOID CYCLASE ALPHA-HELICAL FOLD FARNESYL DIPHOSPHATEMETAL-BINDING LYASE MAGNESIUM
Ref.: STRUCTURE OF EPI-ISOZIZAENE SYNTHASE FROM STREPTOMYCES COELICOLOR A3(2), A PLATFORM FOR NEW TERPENOID CYCLIZATION TEMPLATES BIOCHEMISTRY V. 49 1787 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTM A:704;
 Valid;
 none;
 submit data
192.32 C13 H22 N CC[N+...
GOL A:707;
A:708;
A:709;
A:710;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MG A:700;
A:701;
A:702;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
POP A:703;
 Invalid;
 none;
 submit data
175.959 H2 O7 P2 O[P@@...
SO4 A:706;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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: BTM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BTM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BTM; Similar ligands found: 202
No: Ligand Similarity coefficient
1 3CR 0.9326
2 B85 0.9243
3 DPN 0.9229
4 MPK 0.9217
5 P58 0.9197
6 PHE 0.9194
7 NFA 0.9183
8 R9J 0.9170
9 AVI 0.9167
10 HFA 0.9149
11 PCS 0.9147
12 HPS 0.9120
13 HIS 0.9111
14 SYC 0.9107
15 DTY 0.9064
16 E0O 0.9062
17 QMP 0.9051
18 EBP 0.9031
19 TYR 0.9028
20 NCT 0.9027
21 HF2 0.9017
22 S2P 0.9015
23 GWM 0.8996
24 IC9 0.8996
25 PMF 0.8996
26 M72 0.8994
27 0A9 0.8982
28 MOK 0.8971
29 ENO 0.8966
30 R2P 0.8966
31 7UZ 0.8965
32 SHI 0.8962
33 TIH 0.8957
34 4LV 0.8950
35 2B4 0.8934
36 PPY 0.8929
37 AVJ 0.8928
38 MXD 0.8925
39 RLG 0.8922
40 50C 0.8909
41 HHH 0.8908
42 PFF 0.8906
43 SEP 0.8903
44 RQD 0.8901
45 DHZ 0.8895
46 FHC 0.8892
47 K7M 0.8890
48 BRH 0.8889
49 M6H 0.8889
50 BZE 0.8882
51 GVG 0.8881
52 9PL 0.8880
53 Q03 0.8880
54 DYT 0.8879
55 TYC 0.8878
56 HNL 0.8874
57 HNK 0.8874
58 QUS 0.8872
59 QBS 0.8871
60 F16 0.8869
61 DHI 0.8864
62 DAH 0.8864
63 BNL 0.8858
64 MES 0.8857
65 AMQ 0.8853
66 3PG 0.8852
67 R9V 0.8848
68 GZ2 0.8847
69 8U3 0.8845
70 GTK 0.8845
71 HJH 0.8841
72 YOF 0.8840
73 Q06 0.8833
74 HWD 0.8832
75 TYE 0.8831
76 56D 0.8824
77 X48 0.8823
78 33S 0.8822
79 M74 0.8821
80 DNB 0.8821
81 1Z6 0.8815
82 HX4 0.8811
83 TYU 0.8804
84 2C2 0.8796
85 GLR 0.8795
86 E1P 0.8795
87 CH9 0.8795
88 97T 0.8795
89 13P 0.8794
90 T2D 0.8794
91 MSR 0.8791
92 3QM 0.8790
93 0BP 0.8790
94 M5E 0.8789
95 PHI 0.8787
96 23N 0.8786
97 CTN 0.8783
98 LFC 0.8781
99 1X4 0.8780
100 K80 0.8778
101 B40 0.8777
102 ISA 0.8773
103 7MK 0.8769
104 URI 0.8764
105 DUR 0.8763
106 BP7 0.8762
107 AOT 0.8762
108 ZEB 0.8761
109 BPY 0.8759
110 DE3 0.8755
111 HNM 0.8752
112 Q02 0.8746
113 A5E 0.8745
114 9B3 0.8744
115 DXG 0.8743
116 THU 0.8743
117 DCZ 0.8740
118 CPZ 0.8740
119 PGH 0.8732
120 AR3 0.8729
121 61M 0.8728
122 RUY 0.8726
123 HCI 0.8724
124 W29 0.8722
125 AKG 0.8722
126 JF6 0.8721
127 XDK 0.8720
128 APG 0.8718
129 1A7 0.8718
130 RMN 0.8707
131 22L 0.8707
132 FMQ 0.8705
133 1XA 0.8705
134 KTJ 0.8703
135 M1Z 0.8698
136 173 0.8694
137 IYR 0.8692
138 TRP 0.8691
139 LJ3 0.8691
140 TZF 0.8691
141 BVA 0.8686
142 BCK 0.8683
143 JZA 0.8682
144 9RH 0.8680
145 92G 0.8679
146 HSO 0.8675
147 9RW 0.8671
148 1WC 0.8667
149 GCO 0.8667
150 SMN 0.8665
151 REJ 0.8664
152 8OZ 0.8662
153 PEP 0.8659
154 36Y 0.8659
155 4SX 0.8653
156 FK8 0.8652
157 PIM 0.8652
158 AMR 0.8650
159 DDU 0.8649
160 M45 0.8647
161 M3E 0.8646
162 GVY 0.8646
163 9UL 0.8645
164 GEO 0.8641
165 TT4 0.8641
166 AOS 0.8640
167 CXP 0.8639
168 HBO 0.8639
169 MPV 0.8630
170 G3H 0.8629
171 9W5 0.8628
172 LGT 0.8622
173 SOR 0.8620
174 E3X 0.8620
175 JRB 0.8619
176 4LW 0.8618
177 J0Z 0.8616
178 6TZ 0.8615
179 VAL VAL 0.8611
180 RP5 0.8606
181 E4P 0.8603
182 ZIQ 0.8600
183 CTD 0.8599
184 DHK 0.8596
185 SV4 0.8591
186 HNH 0.8583
187 MUK 0.8580
188 CWD 0.8578
189 JAH 0.8574
190 3YP 0.8569
191 PH3 0.8567
192 UA5 0.8567
193 1BN 0.8564
194 091 0.8561
195 ALE 0.8556
196 DTR 0.8553
197 RIS 0.8538
198 HQJ 0.8537
199 R20 0.8534
200 EXR 0.8534
201 GP9 0.8526
202 L5V 0.8503
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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