Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:801;
A:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ENG A:803;
Valid;
none;
ic50 = 0.005 uM
287.064 C10 H7 Br O5 c1cc(...
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: ENG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ENG 1 1
2 D1Y 0.5625 0.933333
3 E9S 0.433962 1
4 BQ4 0.403846 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: ENG; Similar ligands found: 239
No: Ligand Similarity coefficient
1 EQA 0.9484
2 XI7 0.9417
3 1SF 0.9405
4 0K7 0.9366
5 AUV 0.9351
6 DUR 0.9349
7 LR2 0.9344
8 GXG 0.9343
9 GXD 0.9341
10 KYN 0.9320
11 JSX 0.9320
12 CUT 0.9308
13 H48 0.9302
14 3TC 0.9276
15 848 0.9264
16 DCZ 0.9251
17 BVS 0.9244
18 S1D 0.9243
19 8OB 0.9240
20 VBC 0.9234
21 8OE 0.9233
22 FCD 0.9214
23 22F 0.9192
24 TCC 0.9190
25 5C1 0.9187
26 LTT 0.9177
27 AMR 0.9171
28 4FP 0.9161
29 LLT 0.9153
30 PLP 0.9141
31 4OG 0.9132
32 Q4G 0.9115
33 U4J 0.9109
34 EAJ 0.9107
35 FPL 0.9104
36 ZIQ 0.9098
37 ETV 0.9095
38 36M 0.9087
39 IQQ 0.9082
40 PMP 0.9081
41 HNM 0.9073
42 DBS 0.9068
43 TRP 0.9064
44 S0F 0.9063
45 CUH 0.9062
46 MP5 0.9056
47 TYR 0.9050
48 LDC 0.9048
49 PQT 0.9048
50 HWD 0.9038
51 0OY 0.9035
52 THM 0.9034
53 EQW 0.9030
54 27K 0.9026
55 6C5 0.9023
56 FWD 0.9022
57 FT6 0.9019
58 URI 0.9018
59 1ER 0.8997
60 A7Q 0.8995
61 XIF XYP 0.8995
62 LTN 0.8993
63 9F8 0.8990
64 XYP XIF 0.8987
65 HMZ 0.8985
66 PXP 0.8979
67 6WR 0.8978
68 C53 0.8974
69 GZV 0.8968
70 D2G 0.8964
71 3GV 0.8958
72 5M2 0.8948
73 BWD 0.8945
74 MW5 0.8944
75 Z70 0.8944
76 D1G 0.8943
77 FTV 0.8943
78 PYU 0.8939
79 5TO 0.8937
80 YE6 0.8936
81 API 0.8935
82 Q5M 0.8925
83 9VZ 0.8924
84 OSB 0.8924
85 C82 0.8922
86 IWD 0.8919
87 MJ5 0.8917
88 3IP 0.8916
89 H4B 0.8913
90 CFA 0.8913
91 B5A 0.8911
92 BZM 0.8909
93 YF3 0.8907
94 XYP XDN 0.8905
95 ENO 0.8900
96 HBI 0.8894
97 0A1 0.8891
98 B41 0.8891
99 6ZX 0.8889
100 CH8 0.8886
101 TPM 0.8884
102 S46 0.8880
103 4CF 0.8880
104 5MD 0.8878
105 CWD 0.8876
106 DDU 0.8872
107 1HR 0.8866
108 5PV 0.8864
109 EXL 0.8863
110 0XR 0.8863
111 M2E 0.8861
112 THU 0.8858
113 CX4 0.8856
114 3IL 0.8855
115 HX8 0.8850
116 M74 0.8849
117 SCT 0.8848
118 9VQ 0.8848
119 5WN 0.8845
120 5O6 0.8843
121 A7K 0.8841
122 G6P 0.8841
123 2TU 0.8840
124 TYC 0.8840
125 HA6 0.8839
126 JF5 0.8839
127 3D1 0.8837
128 G30 0.8836
129 JVD 0.8835
130 JPQ 0.8834
131 XDN XYP 0.8832
132 3SU 0.8829
133 PZP 0.8828
134 AR3 0.8826
135 BSA 0.8825
136 XDL XYP 0.8824
137 6C9 0.8822
138 WV7 0.8820
139 Y4L 0.8818
140 EUH 0.8817
141 AHU 0.8816
142 XIL 0.8815
143 MMS 0.8815
144 I2E 0.8814
145 F63 0.8813
146 5AE 0.8813
147 BQ2 0.8808
148 RNK 0.8807
149 96Z 0.8803
150 TOH 0.8798
151 C0H 0.8795
152 JGY 0.8792
153 D8Q 0.8787
154 FCW 0.8785
155 3L1 0.8784
156 EYJ 0.8783
157 TOM 0.8783
158 MCY 0.8780
159 PH3 0.8776
160 6J5 0.8774
161 AZY 0.8771
162 NPX 0.8766
163 0DN 0.8764
164 78U 0.8764
165 657 0.8763
166 61M 0.8763
167 2L1 0.8761
168 RVE 0.8758
169 TR7 0.8753
170 E9P 0.8752
171 CK2 0.8751
172 5GT 0.8749
173 ALE 0.8746
174 7QY 0.8736
175 ITW 0.8732
176 7PJ 0.8727
177 QME 0.8726
178 6C4 0.8725
179 CTE 0.8724
180 7MX 0.8724
181 RQD 0.8722
182 C0W 0.8720
183 QMS 0.8719
184 4YZ 0.8715
185 B86 0.8714
186 W23 0.8714
187 R9J 0.8710
188 STT 0.8705
189 4AF 0.8700
190 T03 0.8698
191 QUB 0.8696
192 NFK 0.8695
193 KCH 0.8675
194 SYE 0.8669
195 IOS 0.8669
196 SZ7 0.8661
197 PMM 0.8657
198 P93 0.8656
199 3DT 0.8655
200 9BF 0.8653
201 RES 0.8649
202 NFZ 0.8648
203 5BT 0.8644
204 5VU 0.8643
205 3W1 0.8642
206 5R8 0.8637
207 3C5 0.8634
208 G6Q 0.8634
209 ID2 0.8632
210 2GQ 0.8630
211 LVD 0.8623
212 PPN 0.8621
213 B21 0.8619
214 NAL 0.8618
215 F6R 0.8617
216 MD6 0.8612
217 4AB 0.8608
218 GF7 0.8606
219 TYE 0.8606
220 5RP 0.8603
221 NFM 0.8599
222 TJM 0.8594
223 XRS 0.8592
224 4I8 0.8592
225 R5P 0.8590
226 HL4 0.8586
227 MDR 0.8581
228 2KU 0.8579
229 EXR 0.8578
230 CHQ 0.8572
231 BGT 0.8565
232 YZM 0.8562
233 3CX 0.8560
234 R52 0.8558
235 NK5 0.8549
236 4AU 0.8549
237 0NX 0.8524
238 TYU 0.8517
239 28B 0.8513
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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