Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M83 C:501;
D:501;
A:501;
B:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 6.3 uM
213.189 C12 H7 N O3 c1cc(...
CL B:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
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: M83; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 M83 1 1
2 1XS 0.440678 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: M83; Similar ligands found: 361
No: Ligand Similarity coefficient
1 FC2 0.9626
2 L5D 0.9559
3 XEV 0.9536
4 IQQ 0.9507
5 QKU 0.9458
6 28A 0.9414
7 Q4G 0.9385
8 HNT 0.9370
9 4G2 0.9321
10 5VU 0.9321
11 FHV 0.9315
12 5H6 0.9308
13 7G2 0.9307
14 4ZF 0.9270
15 4UM 0.9268
16 L2K 0.9244
17 833 0.9238
18 II4 0.9211
19 ODK 0.9204
20 X2M 0.9203
21 N5B 0.9188
22 G14 0.9184
23 EAE 0.9184
24 ZZA 0.9179
25 PJK 0.9174
26 5TZ 0.9166
27 PUE 0.9156
28 6MW 0.9153
29 5ER 0.9152
30 3VQ 0.9150
31 AV4 0.9146
32 1EB 0.9144
33 JCZ 0.9142
34 NDD 0.9140
35 TJM 0.9139
36 2D2 0.9136
37 KLE 0.9129
38 28B 0.9121
39 Q9T 0.9118
40 0XR 0.9117
41 ARJ 0.9117
42 NOC 0.9117
43 AJG 0.9113
44 AV7 0.9112
45 4FF 0.9110
46 MR6 0.9101
47 3D8 0.9100
48 5BX 0.9098
49 S98 0.9094
50 NZ4 0.9092
51 1ZC 0.9090
52 JCQ 0.9088
53 8CC 0.9085
54 0RY 0.9080
55 78Y 0.9075
56 VM7 0.9072
57 1V8 0.9069
58 QIV 0.9067
59 2P3 0.9066
60 S0D 0.9061
61 2UD 0.9058
62 2PK 0.9054
63 801 0.9052
64 2J1 0.9049
65 HRD 0.9048
66 LIT 0.9048
67 C4E 0.9038
68 47V 0.9038
69 4V2 0.9034
70 2WU 0.9027
71 0NX 0.9027
72 TIZ 0.9019
73 121 0.9016
74 5AD 0.9016
75 3Q0 0.9014
76 Q92 0.9013
77 2JX 0.9010
78 TCR 0.9010
79 JMG 0.9008
80 BMC 0.9002
81 4CN 0.8999
82 5C1 0.8998
83 20N 0.8997
84 AH6 0.8996
85 1AJ 0.8994
86 6SD 0.8990
87 L22 0.8989
88 OA1 0.8986
89 0FR 0.8979
90 HHB 0.8978
91 G30 0.8976
92 49P 0.8976
93 Y3L 0.8971
94 WG8 0.8969
95 RCV 0.8969
96 5F8 0.8968
97 5GV 0.8968
98 LZ5 0.8968
99 RA7 0.8966
100 THM 0.8966
101 FER 0.8965
102 HRM 0.8964
103 IDZ 0.8958
104 6L6 0.8958
105 1ER 0.8956
106 EDG AHR 0.8955
107 9JT 0.8951
108 4AU 0.8950
109 2QV 0.8948
110 0LA 0.8947
111 BGU 0.8946
112 TID 0.8943
113 0NJ 0.8943
114 ADN 0.8942
115 IS2 0.8942
116 5E5 0.8941
117 0UL 0.8940
118 795 0.8940
119 U12 0.8939
120 NKI 0.8937
121 D9Z 0.8935
122 1DR 0.8935
123 0K7 0.8932
124 8D6 0.8930
125 7FU 0.8926
126 OLU 0.8926
127 K7H 0.8925
128 BXS 0.8924
129 D3G 0.8922
130 79W 0.8921
131 LI7 0.8921
132 3F4 0.8921
133 D2G 0.8921
134 FMC 0.8920
135 KWV 0.8920
136 U14 0.8919
137 BMZ 0.8919
138 CR4 0.8919
139 122 0.8919
140 5SJ 0.8919
141 1KN 0.8916
142 9CE 0.8912
143 T21 0.8910
144 AUV 0.8906
145 RFZ 0.8906
146 108 0.8901
147 NPS 0.8900
148 P4T 0.8890
149 PIQ 0.8890
150 FCD 0.8887
151 DFL 0.8887
152 YZ9 0.8884
153 Z3R 0.8883
154 AVA 0.8881
155 M4N 0.8881
156 NQ7 0.8880
157 5CD 0.8878
158 6FX 0.8876
159 B21 0.8875
160 RKV 0.8875
161 2PV 0.8875
162 363 0.8874
163 QR2 0.8873
164 JSX 0.8873
165 A9B 0.8871
166 L1T 0.8869
167 LR2 0.8868
168 AVX 0.8866
169 TH4 0.8859
170 OCZ 0.8857
171 CX6 0.8856
172 XI7 0.8855
173 0SY 0.8853
174 LL1 0.8850
175 5OR 0.8850
176 ZEA 0.8850
177 VM1 0.8849
178 YE6 0.8847
179 MT6 0.8846
180 HH6 0.8843
181 9X3 0.8842
182 92O 0.8841
183 GNG 0.8837
184 3XH 0.8836
185 5B2 0.8836
186 MTA 0.8834
187 N0Z 0.8834
188 GZ2 0.8834
189 3L1 0.8832
190 EES 0.8829
191 397 0.8828
192 120 0.8827
193 JWS 0.8825
194 0DJ 0.8824
195 ZTW 0.8823
196 RGK 0.8822
197 LUM 0.8820
198 TIA 0.8818
199 3C5 0.8817
200 FZM 0.8817
201 S8G 0.8813
202 8M5 0.8812
203 ZRK 0.8811
204 LWA 0.8811
205 BSV 0.8811
206 3QV 0.8810
207 EAT 0.8807
208 VFJ 0.8805
209 MR4 0.8801
210 AJ1 0.8799
211 ESJ 0.8798
212 J1K 0.8797
213 1FE 0.8796
214 SQV 0.8796
215 F02 0.8795
216 EZL 0.8794
217 X48 0.8791
218 BBP 0.8790
219 53X 0.8789
220 LC1 0.8785
221 14W 0.8781
222 7L4 0.8781
223 NIF 0.8781
224 F40 0.8780
225 FQX 0.8779
226 NRA 0.8778
227 OUA 0.8776
228 6FB 0.8772
229 DXK 0.8771
230 PRL 0.8769
231 5FL 0.8769
232 V2Z 0.8765
233 X6W 0.8765
234 RBV 0.8764
235 EST 0.8763
236 6H2 0.8760
237 CK2 0.8760
238 2LW 0.8757
239 LR8 0.8756
240 K3D 0.8755
241 0LO 0.8753
242 124 0.8752
243 EFX 0.8752
244 BIK 0.8750
245 OUG 0.8750
246 D1G 0.8749
247 ERZ 0.8748
248 A63 0.8748
249 6QT 0.8748
250 N91 0.8744
251 H4B 0.8743
252 P4L 0.8742
253 4GU 0.8742
254 XCG 0.8742
255 S7D 0.8735
256 BX4 0.8733
257 PQS 0.8733
258 MHB 0.8731
259 DT7 0.8730
260 P1J 0.8726
261 DAH 0.8726
262 KLS 0.8725
263 LEL 0.8723
264 MR5 0.8723
265 BIH 0.8718
266 C0V 0.8717
267 TMG 0.8716
268 581 0.8712
269 6P3 0.8712
270 8V8 0.8709
271 NFZ 0.8708
272 VUP 0.8705
273 3AD 0.8700
274 L03 0.8699
275 UAY 0.8698
276 0DF 0.8694
277 WS7 0.8694
278 Z21 0.8694
279 CK1 0.8692
280 QME 0.8691
281 39Z 0.8690
282 MD6 0.8690
283 9RM 0.8690
284 2FX 0.8685
285 GZV 0.8684
286 245 0.8684
287 E9S 0.8681
288 4I8 0.8680
289 GVY 0.8679
290 XYP XYP 0.8678
291 ITE 0.8678
292 FY8 0.8676
293 IXM 0.8670
294 08C 0.8670
295 P80 0.8661
296 STV 0.8660
297 Q2S 0.8659
298 9NB 0.8659
299 AGI 0.8656
300 6C4 0.8652
301 TRU 0.8652
302 A5H 0.8648
303 BIO 0.8646
304 JGY 0.8645
305 RPN 0.8644
306 VC3 0.8643
307 D25 0.8643
308 7EH 0.8638
309 VGS 0.8637
310 LU2 0.8636
311 JBZ 0.8636
312 5F5 0.8635
313 KF5 0.8635
314 DBS 0.8634
315 SN0 0.8634
316 FSE 0.8629
317 E3X 0.8628
318 5TT 0.8627
319 68B 0.8625
320 M3F 0.8623
321 2K8 0.8623
322 WA1 0.8623
323 JFS 0.8621
324 KMY 0.8621
325 4Z1 0.8619
326 JF8 0.8615
327 C4F 0.8615
328 LFQ 0.8612
329 GO2 0.8612
330 9UL 0.8611
331 EWG 0.8611
332 IMH 0.8609
333 60L 0.8608
334 EQU 0.8608
335 ZIP 0.8603
336 97K 0.8602
337 68C 0.8599
338 RAY 0.8598
339 HBI 0.8595
340 3VS 0.8591
341 6C8 0.8590
342 BRY 0.8585
343 IWT 0.8584
344 37E 0.8582
345 4HB 0.8579
346 JGB 0.8577
347 0RA 0.8575
348 HHS 0.8571
349 CNI 0.8569
350 ZRL 0.8569
351 1V3 0.8565
352 IMK 0.8561
353 GEN 0.8560
354 EP4 0.8556
355 JF5 0.8554
356 CHQ 0.8553
357 Q5M 0.8550
358 5TY 0.8550
359 KMG 0.8532
360 XYS XYS 0.8525
361 549 0.8516
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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