Receptor
PDB id Resolution Class Description Source Keywords
3VEH 2 Å EC: 4.1.3.- STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR METHYLAMT MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGSALICYLATE SYNTHASE LYASE ISOMERASE
Ref.: IMPLICATIONS OF BINDING MODE AND ACTIVE SITE FLEXIB INHIBITOR POTENCY AGAINST THE SALICYLATE SYNTHASE F MYCOBACTERIUM TUBERCULOSIS. BIOCHEMISTRY V. 51 4868 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0GA A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 11 uM
238.193 C11 H10 O6 C/C=C...
GOL A:503;
B:503;
C:506;
C:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K B:504;
D:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PEG C:505;
C:503;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SCN A:502;
B:502;
C:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ZA4 2.09 Å EC: 4.1.3.- M. TUBERCULOSIS SALICYLATE SYNTHASE MBTI IN COMPLEX WITH 5-( CYANOPHENYL)FURAN-2-CARBOXYLATE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) SALICYLATE ISOCHORISMATE CHORISMATE MYCOBACTINS LYASE
Ref.: SHEDDING X-RAY LIGHT ON THE ROLE OF MAGNESIUM IN TH ACTIVITY OFMYCOBACTERIUM TUBERCULOSISSALICYLATE SYN (MBTI) FOR DRUG DESIGN. J.MED.CHEM. V. 63 7066 2020
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
9 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
10 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
9 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
10 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
2 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
3 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
4 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
5 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
6 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
7 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
8 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
9 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
10 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
11 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0GA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 0GA 1 1
2 RVD 0.723404 0.9
3 RVB 0.673469 0.931035
4 RVC 0.615385 0.896552
5 VAE 0.615385 0.896552
6 RVA 0.615385 0.896552
7 VCE 0.615385 0.896552
8 RVE 0.5625 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: 0GA; Similar ligands found: 299
No: Ligand Similarity coefficient
1 TRP 0.9434
2 DTR 0.9307
3 DBS 0.9306
4 FT6 0.9270
5 4Z9 0.9265
6 EXL 0.9256
7 ITW 0.9252
8 5AD 0.9222
9 A4N 0.9222
10 H7S 0.9218
11 3IL 0.9195
12 2UD 0.9181
13 CTE 0.9140
14 PUR 0.9124
15 PZ8 0.9117
16 ETV 0.9108
17 ZIQ 0.9107
18 LLT 0.9105
19 Y70 0.9097
20 DCZ 0.9094
21 3TC 0.9076
22 DUR 0.9076
23 EXR 0.9071
24 LDC 0.9057
25 LTT 0.9046
26 5F1 0.9042
27 THM 0.9042
28 0OK 0.9041
29 9UL 0.9036
30 9FH 0.9022
31 8DA 0.9014
32 ZSP 0.9012
33 H4B 0.9012
34 HBI 0.9009
35 5UD 0.9008
36 ADN 0.9008
37 4AB 0.9003
38 78U 0.8999
39 3D1 0.8994
40 TR7 0.8988
41 MDR 0.8986
42 J27 0.8984
43 A4Q 0.8983
44 5MD 0.8981
45 CC5 0.8980
46 TBN 0.8979
47 5JT 0.8977
48 MZR 0.8975
49 3EB 0.8968
50 S0G 0.8965
51 AOJ 0.8960
52 CTN 0.8960
53 5GV 0.8958
54 3AD 0.8958
55 0J2 0.8957
56 XIF XYP 0.8954
57 4E5 0.8953
58 5FD 0.8952
59 A 0.8951
60 FTU 0.8951
61 NOS 0.8947
62 H2B 0.8945
63 X11 0.8945
64 KF5 0.8941
65 EV2 0.8940
66 1A5 0.8939
67 XYP XIF 0.8934
68 ARJ 0.8932
69 AD3 0.8931
70 3L1 0.8929
71 BIO 0.8923
72 3AK 0.8923
73 T1N 0.8919
74 5N5 0.8918
75 A4D 0.8916
76 6ZW 0.8912
77 1DA 0.8912
78 FMB 0.8911
79 KWB 0.8909
80 EKH 0.8909
81 RFZ 0.8907
82 YF3 0.8904
83 0J4 0.8903
84 8OX 0.8902
85 MPU 0.8902
86 WCU 0.8901
87 5CD 0.8900
88 EXG 0.8899
89 JOB 0.8892
90 9BF 0.8889
91 A4T 0.8885
92 W23 0.8883
93 THU 0.8881
94 7D7 0.8879
95 KW7 0.8879
96 9DI 0.8878
97 JO5 0.8878
98 X6P 0.8878
99 BB4 0.8877
100 IOP 0.8876
101 5I5 0.8875
102 7AP 0.8874
103 TRF 0.8874
104 5ID 0.8871
105 DTE 0.8868
106 9KZ 0.8865
107 GFE 0.8859
108 FCW 0.8858
109 BNY 0.8857
110 EYY 0.8855
111 RPP 0.8852
112 1Q4 0.8851
113 RAB 0.8851
114 PRH 0.8848
115 HPR 0.8848
116 JMS 0.8847
117 FMC 0.8847
118 QLI 0.8843
119 DDU 0.8840
120 5V7 0.8837
121 26C 0.8835
122 NOC 0.8834
123 3BH 0.8827
124 2B4 0.8827
125 VJJ 0.8825
126 YX1 0.8819
127 KMY 0.8819
128 STZ 0.8819
129 A7K 0.8819
130 KYN 0.8818
131 NPS 0.8818
132 ID8 0.8817
133 AWE 0.8815
134 MUR 0.8815
135 0FR 0.8814
136 6J3 0.8812
137 NPX 0.8812
138 JCZ 0.8811
139 AFX 0.8808
140 LTN 0.8807
141 7QV 0.8805
142 C2M 0.8801
143 LOT 0.8800
144 RBV 0.8799
145 EAJ 0.8796
146 2TU 0.8793
147 IAC 0.8791
148 54E 0.8790
149 Z17 0.8789
150 SQV 0.8784
151 2FA 0.8782
152 IMH 0.8781
153 6CR 0.8781
154 UA2 0.8780
155 GMP 0.8775
156 CX4 0.8774
157 FM2 0.8773
158 I2E 0.8771
159 H75 0.8770
160 BP3 0.8769
161 1OS 0.8769
162 38B 0.8769
163 0DN 0.8768
164 2JX 0.8768
165 2FD 0.8767
166 14Z 0.8760
167 CMU 0.8760
168 LVY 0.8759
169 CK2 0.8757
170 A4B 0.8755
171 XYA 0.8755
172 Y3J 0.8749
173 NAL 0.8748
174 CL9 0.8743
175 92O 0.8741
176 QMS 0.8739
177 QME 0.8739
178 88R 0.8739
179 NLA 0.8734
180 HWH 0.8734
181 HA6 0.8734
182 AUV 0.8733
183 TJM 0.8731
184 Y0V 0.8726
185 A9K 0.8724
186 EAT 0.8721
187 BGN 0.8721
188 XIL 0.8720
189 XDL XYP 0.8720
190 WVV 0.8718
191 G14 0.8717
192 7R7 0.8713
193 4UO 0.8712
194 AU8 0.8710
195 Q5M 0.8709
196 ZEB 0.8708
197 1SF 0.8708
198 5NB 0.8707
199 2P3 0.8707
200 TI7 0.8706
201 79W 0.8706
202 89J 0.8704
203 GNG 0.8704
204 MTA 0.8703
205 WV7 0.8703
206 EUH 0.8698
207 CHQ 0.8698
208 MTP 0.8695
209 4NS 0.8695
210 TAL 0.8690
211 BHS 0.8690
212 6MD 0.8690
213 96Z 0.8689
214 6J9 0.8685
215 4NP 0.8683
216 CFE 0.8681
217 EYM 0.8674
218 KP2 0.8674
219 B52 0.8672
220 SKF 0.8671
221 536 0.8668
222 TSR 0.8668
223 2GQ 0.8661
224 FM1 0.8661
225 HNK 0.8660
226 NAG 0.8657
227 16Z 0.8656
228 7EH 0.8653
229 XYP XDN 0.8649
230 SYE 0.8649
231 B41 0.8648
232 FPL 0.8646
233 GPK 0.8645
234 TFM 0.8644
235 3QI 0.8644
236 LZ5 0.8635
237 XDN XYP 0.8633
238 MCY 0.8627
239 CCV 0.8627
240 5B2 0.8626
241 XYP XYP 0.8626
242 GW3 0.8624
243 CFA 0.8624
244 CH8 0.8624
245 AKD 0.8622
246 ISJ 0.8621
247 3WN 0.8621
248 3WO 0.8621
249 B86 0.8619
250 CJB 0.8618
251 531 0.8612
252 F40 0.8611
253 4MB 0.8610
254 657 0.8608
255 AVA 0.8608
256 ZEA 0.8607
257 ET0 0.8605
258 GDL 0.8604
259 MJ5 0.8603
260 PMP 0.8603
261 AZC 0.8602
262 LZJ 0.8602
263 363 0.8598
264 HO4 0.8594
265 FLF 0.8594
266 F16 0.8593
267 1QP 0.8590
268 OQC 0.8590
269 LWS 0.8589
270 M0N 0.8588
271 69K 0.8587
272 DK4 0.8586
273 MEX 0.8571
274 DXK 0.8570
275 V13 0.8570
276 NYJ 0.8570
277 4K2 0.8566
278 SV4 0.8563
279 FYR 0.8563
280 Z15 0.8563
281 FF2 0.8562
282 848 0.8562
283 3VW 0.8557
284 78P 0.8557
285 OSP 0.8557
286 0HY 0.8555
287 M02 0.8553
288 2L1 0.8551
289 ID2 0.8551
290 DKX 0.8549
291 MP5 0.8548
292 HNL 0.8547
293 IMG 0.8542
294 JA3 0.8539
295 TC8 0.8537
296 DKZ 0.8536
297 8XL 0.8532
298 CUH 0.8530
299 RK4 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ZA4; Ligand: M83; 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: 6za4.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6ZA4; Ligand: M83; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 6za4.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q PYR 26.1062
2 1I7Q PYR 26.1062
Pocket No.: 3; Query (leader) PDB : 6ZA4; Ligand: M83; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 6za4.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3R75 PYR 23.4513
Pocket No.: 4; Query (leader) PDB : 6ZA4; Ligand: M83; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6za4.bio4) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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