Receptor
PDB id Resolution Class Description Source Keywords
5CBJ 1.96 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 3-(PHENYLTHIO)ACRYLIC ACID MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) COMPLEX FRAGMENT TRANSFERASE
Ref.: MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE STRUCTUR FRAGMENTS REVEAL A PORTAL FOR SUBSTRATE/PRODUCT EXC J. BIOL. CHEM. V. 291 27421 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:801;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
4ZD A:802;
 Valid;
 none;
 submit data
180.224 C9 H8 O2 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6C6O 2.3 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH 2-BR-4-OH-PHENYLDIKETOACID MYCOBACTERIUM TUBERCULOSIS ACETYLTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSFERASE TRANSFERASE-TRANSFERASE INHCOMPLEX
Ref.: ANION-PI INTERACTIONS IN COMPUTER-AIDED DRUG DESIGN MODELING THE INHIBITION OF MALATE SYNTHASE BY PHENY ACIDS. J CHEM INF MODEL V. 58 2085 2018
Members (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BU1 ic50 = 0.06 uM E9S C10 H7 Br O5 c1cc(c(c(c....
2 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
3 6C8P ic50 = 0.2 uM EQA C10 H7 F O4 c1ccc(c(c1....
4 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
5 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
6 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
7 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
8 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
9 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
10 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
11 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
12 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
13 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
14 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
15 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
16 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
17 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
18 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
19 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
20 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
21 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
22 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
23 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
24 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
25 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
26 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
27 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
28 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
29 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
30 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
31 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
32 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
33 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
34 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
2 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
3 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
4 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
5 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
6 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
7 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
8 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
9 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
10 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
11 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
12 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
13 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
14 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
15 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
16 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
17 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
18 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
19 1D8C - SOR C6 H14 O6 C([C@@H]([....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6BU1 ic50 = 0.06 uM E9S C10 H7 Br O5 c1cc(c(c(c....
2 5C9W - 4Z3 C8 H7 Br N2 O2 c1ccc(c(c1....
3 6C8P ic50 = 0.2 uM EQA C10 H7 F O4 c1ccc(c(c1....
4 5DRC - 5ER C12 H9 N O4 c1ccc2c(c1....
5 5DX7 - 5H6 C8 H4 Cl N O3 S c1cc(sc1c2....
6 5ECV - 5M2 C13 H11 N O4 Cc1c2cc[nH....
7 5CBB - 4ZF C12 H9 N3 O2 c1ccc2c(c1....
8 5C7V - PYC C5 H4 N O2 c1cc([nH]c....
9 2GQ3 - MLT C4 H6 O5 C([C@H](C(....
10 5E9X - 5LA C7 H4 Cl N O2 S c1c2cc(sc2....
11 5C9U - 4Z1 C8 H6 Cl2 N2 O3 c1cc(c(cc1....
12 6BA7 ic50 = 0.007 uM D1Y C10 H7 Cl O5 c1cc(c(cc1....
13 5CBI - 4ZC C7 H4 Cl N O c1cc(c(cc1....
14 1N8I - GLV C2 H2 O3 C(=O)C(=O)....
15 5C9R - 4YZ C9 H9 Cl O2 S c1cc(ccc1S....
16 5CBJ - 4ZD C9 H8 O2 S c1ccc(cc1)....
17 5CAH - 4ZA C7 H5 N O2 S c1csc2c1cc....
18 5C9X - 4Z4 C7 H3 Cl2 F O2 c1c(c(cc(c....
19 6AS6 ic50 = 15.2 uM BSV C14 H14 O4 Cc1ccc(cc1....
20 5CJN - 52F C11 H10 N2 O3 c1ccc2c(c1....
21 6DNP ic50 = 6.6 uM GZV C11 H8 F2 O4 Cc1ccc(c(c....
22 5CCZ - 50C C10 H10 F N3 Cc1c(n[nH]....
23 6DKO ic50 = 1.6 uM GXG C10 H6 F2 O4 c1cc(c(c(c....
24 6C6O ic50 = 0.005 uM ENG C10 H7 Br O5 c1cc(c(cc1....
25 6APZ ic50 = 0.15 uM BQ4 C10 H8 O5 c1cc(cc(c1....
26 6AXB ic50 = 0.5 uM C0V C14 H10 O4 c1ccc2cc(c....
27 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
28 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
29 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
30 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
31 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
32 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
33 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
34 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
35 1D8C - SOR C6 H14 O6 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4ZD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4ZD 1 1
2 TCA 0.414634 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: 4ZD; Similar ligands found: 291
No: Ligand Similarity coefficient
1 HFA 0.9679
2 PHE 0.9579
3 PPY 0.9572
4 HCI 0.9553
5 1PS 0.9551
6 AHN 0.9448
7 TYR 0.9437
8 DPN 0.9431
9 NFA 0.9395
10 ARG 0.9385
11 CXP 0.9385
12 DTY 0.9382
13 ENO 0.9382
14 4TB 0.9379
15 XI7 0.9375
16 OJD 0.9354
17 PPT 0.9309
18 M74 0.9290
19 1BN 0.9285
20 5PV 0.9285
21 ILO 0.9283
22 GGB 0.9272
23 HXY 0.9272
24 PBN 0.9268
25 11X 0.9268
26 J0Z 0.9262
27 MES 0.9254
28 N9J 0.9250
29 JFM 0.9247
30 YOF 0.9244
31 PFF 0.9233
32 MD6 0.9227
33 3H2 0.9226
34 M6H 0.9219
35 HPP 0.9214
36 6HN 0.9208
37 3QO 0.9207
38 API 0.9205
39 DAR 0.9204
40 4YZ 0.9199
41 F90 0.9198
42 XRS 0.9190
43 PRO GLY 0.9189
44 DAH 0.9188
45 0A9 0.9184
46 2FM 0.9180
47 BNF 0.9177
48 IOP 0.9177
49 PBA 0.9174
50 3CR 0.9171
51 9BF 0.9168
52 XRX 0.9164
53 HC4 0.9163
54 LVD 0.9159
55 FK8 0.9153
56 DHC 0.9153
57 TZM 0.9152
58 6C9 0.9151
59 33S 0.9150
60 HF2 0.9148
61 LPB 0.9146
62 S8V 0.9135
63 B40 0.9133
64 ISA 0.9130
65 TYE 0.9130
66 BZQ 0.9125
67 EYJ 0.9121
68 HAR 0.9121
69 3GZ 0.9119
70 NFZ 0.9112
71 DHH 0.9110
72 NPI 0.9110
73 5LD 0.9107
74 TZP 0.9105
75 LL2 0.9105
76 4FP 0.9100
77 SHI 0.9098
78 YIE 0.9094
79 IYR 0.9094
80 3VW 0.9092
81 AHC 0.9089
82 RQD 0.9086
83 I2E 0.9078
84 SB7 0.9078
85 PRA 0.9077
86 264 0.9076
87 PO6 0.9074
88 YZM 0.9073
89 BSA 0.9070
90 P58 0.9069
91 YPN 0.9066
92 HL4 0.9060
93 MF3 0.9059
94 C53 0.9057
95 LNR 0.9056
96 KYN 0.9054
97 HNL 0.9053
98 4LV 0.9048
99 OOG 0.9043
100 J4K 0.9032
101 TRP 0.9032
102 3YP 0.9030
103 EYV 0.9024
104 S0W 0.9024
105 DXG 0.9023
106 4JK 0.9012
107 PCS 0.9008
108 SMN 0.9008
109 NNH 0.9006
110 Q06 0.9005
111 6MW 0.9003
112 M5E 0.8998
113 K7M 0.8998
114 PML 0.8990
115 MMS 0.8990
116 C82 0.8989
117 GRQ 0.8987
118 QH3 0.8986
119 JX7 0.8984
120 5DL 0.8984
121 EN1 0.8981
122 NYL 0.8974
123 UN1 0.8973
124 4BF 0.8972
125 CIR 0.8971
126 WT2 0.8966
127 2NP 0.8966
128 GLR 0.8952
129 ITW 0.8948
130 HRG 0.8947
131 1L5 0.8944
132 9W5 0.8942
133 BNL 0.8938
134 36M 0.8937
135 6C4 0.8936
136 YIP 0.8934
137 GNW 0.8920
138 D3G 0.8919
139 B41 0.8918
140 IAR 0.8915
141 IAC 0.8915
142 6J5 0.8913
143 B09 0.8911
144 11C 0.8905
145 6FG 0.8905
146 TSR 0.8905
147 HHH 0.8903
148 IPO 0.8902
149 5TO 0.8902
150 AAN 0.8897
151 QUS 0.8894
152 TEG 0.8894
153 RP3 0.8893
154 DHY 0.8888
155 92G 0.8887
156 JZA 0.8887
157 61M 0.8887
158 GZ2 0.8886
159 OCA 0.8886
160 GVA 0.8883
161 6C5 0.8883
162 EGV 0.8882
163 XDK 0.8881
164 0QA 0.8880
165 R2P 0.8880
166 KPA 0.8879
167 DIR 0.8878
168 4BX 0.8875
169 KDG 0.8870
170 HJH 0.8864
171 DA2 0.8863
172 2UB 0.8862
173 YIH 0.8861
174 TYC 0.8855
175 BQ2 0.8851
176 6HO 0.8850
177 T03 0.8847
178 5WN 0.8843
179 5O5 0.8839
180 ALE 0.8839
181 B3U 0.8839
182 1VK 0.8839
183 P80 0.8837
184 NCT 0.8837
185 FHC 0.8830
186 27K 0.8829
187 5OY 0.8829
188 EYY 0.8828
189 H4E 0.8827
190 6L6 0.8826
191 PH3 0.8825
192 HNK 0.8823
193 AX5 0.8822
194 26P 0.8821
195 HIC 0.8819
196 2JJ 0.8818
197 MLZ 0.8816
198 F98 0.8816
199 NAL 0.8808
200 S8G 0.8804
201 GO8 0.8801
202 F06 0.8792
203 NMM 0.8792
204 EXY 0.8789
205 R9J 0.8789
206 E0O 0.8787
207 IOS 0.8787
208 0A1 0.8787
209 6Q3 0.8785
210 QBM 0.8781
211 1X4 0.8780
212 S7G 0.8779
213 7UC 0.8777
214 6N4 0.8776
215 F52 0.8772
216 ENV 0.8768
217 1HR 0.8767
218 BPW 0.8767
219 268 0.8762
220 PTU 0.8762
221 KAP 0.8760
222 535 0.8759
223 4Z9 0.8756
224 DEW 0.8755
225 258 0.8755
226 ZZU 0.8754
227 9VQ 0.8753
228 ZZ2 0.8746
229 SYE 0.8745
230 22F 0.8742
231 ENW 0.8736
232 KPC 0.8736
233 58X 0.8733
234 PHI 0.8733
235 X48 0.8731
236 KLS 0.8727
237 1A7 0.8727
238 SX2 0.8724
239 LUQ 0.8723
240 HLP 0.8722
241 NFM 0.8718
242 JGY 0.8715
243 NVU 0.8710
244 3QM 0.8708
245 3IL 0.8706
246 LGT 0.8703
247 S7D 0.8702
248 D1G 0.8698
249 DTR 0.8697
250 M5H 0.8695
251 DEZ 0.8694
252 TPM 0.8689
253 RA7 0.8688
254 BL0 0.8686
255 0OY 0.8683
256 ALY 0.8680
257 7C3 0.8679
258 DA3 0.8673
259 ATX 0.8672
260 7BC 0.8671
261 ZON 0.8670
262 HNM 0.8665
263 S24 0.8663
264 4VY 0.8663
265 HSA 0.8634
266 7OD 0.8632
267 HL6 0.8631
268 AOS 0.8630
269 CFA 0.8630
270 PUE 0.8621
271 EUH 0.8620
272 DLY 0.8617
273 LTT 0.8610
274 MNP 0.8609
275 DI9 0.8608
276 3SU 0.8606
277 7Q1 0.8599
278 CTE 0.8599
279 CH9 0.8598
280 D8Q 0.8594
281 X6P 0.8592
282 SB9 0.8589
283 2UD 0.8586
284 PAU 0.8574
285 IVL 0.8550
286 JPQ 0.8549
287 DLT 0.8546
288 ZEZ 0.8539
289 3TC 0.8539
290 5XB 0.8537
291 RE4 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C6O; Ligand: ENG; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6c6o.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z OXL 5.01475
2 4L9Z OXL 5.01475
3 4L9Z OXL 5.01475
4 4L9Z OXL 5.01475
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