Receptor
PDB id Resolution Class Description Source Keywords
5C9W 2.09 Å EC: 2.3.3.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTH COMPLEX WITH (Z)-N-(2-BROMOPHENYL)-2-(HYDROXYIMINO)ACETAMID MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) FRAGMENT COMPLEX OXIDOREDUCTASE
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:803;
A:802;
A:801;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
4Z3 A:804;
Valid;
none;
submit data
243.057 C8 H7 Br N2 O2 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 (16)
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 6C7B ic50 = 1.5 uM ENY C15 H12 O5 COc1ccc2cc....
10 5CEW - 6MW C9 H10 N2 O2 S c1cnccc1[C....
11 5CAK - 4Z9 C11 H11 N O3 c1ccc2c(c1....
12 6ASU ic50 = 6.1 uM BVS C11 H10 O4 Cc1ccc(cc1....
13 6AU9 ic50 = 1.1 uM BXS C12 H10 O6 c1cc2c(cc1....
14 5CJM - 4WL C7 H5 N O2 S c1csc2c1[n....
15 6DL9 ic50 = 1 uM GXD C10 H6 Cl2 O4 c1cc(c(c(c....
16 5T8G - 4Z0 C9 H6 O5 S c1cc(sc1)C....
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: 4Z3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4Z3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4Z3; Similar ligands found: 210
No: Ligand Similarity coefficient
1 0NX 0.9371
2 IWT 0.9311
3 HX4 0.9276
4 HL4 0.9271
5 7VP 0.9236
6 1A7 0.9205
7 CIY 0.9201
8 55D 0.9200
9 TB8 0.9199
10 6J5 0.9197
11 RA7 0.9191
12 J9N 0.9190
13 H4E 0.9187
14 PQT 0.9187
15 L22 0.9178
16 61M 0.9125
17 G14 0.9120
18 PPY 0.9113
19 CK2 0.9105
20 PUE 0.9101
21 ZZA 0.9090
22 FCD 0.9084
23 AMR 0.9083
24 GO2 0.9081
25 TYR 0.9080
26 N2I 0.9078
27 PBN 0.9070
28 BQ2 0.9068
29 795 0.9055
30 GVY 0.9054
31 D9Z 0.9041
32 EGR 0.9037
33 FF2 0.9036
34 B1J 0.9031
35 C9M 0.9023
36 D3G 0.9022
37 GB4 0.9022
38 2FX 0.9013
39 J6W 0.9007
40 YZM 0.8999
41 N9J 0.8995
42 DHC 0.8984
43 KMY 0.8983
44 TT4 0.8979
45 1L5 0.8979
46 ODK 0.8977
47 4LV 0.8965
48 ALE 0.8963
49 7MX 0.8960
50 F4E 0.8958
51 MD6 0.8958
52 VXX 0.8957
53 L13 0.8955
54 EYV 0.8949
55 LZ5 0.8944
56 FC2 0.8942
57 N7I 0.8941
58 492 0.8940
59 GT4 0.8937
60 JMG 0.8928
61 4LW 0.8926
62 LVD 0.8925
63 92G 0.8924
64 HC4 0.8923
65 HFA 0.8922
66 R2P 0.8917
67 TJM 0.8917
68 C53 0.8916
69 A7H 0.8915
70 PHE 0.8912
71 4XF 0.8904
72 36M 0.8902
73 P7Y 0.8897
74 I2E 0.8891
75 XDE 0.8889
76 E7S 0.8886
77 TCA 0.8882
78 KLS 0.8879
79 R9Y 0.8877
80 3H2 0.8877
81 3VQ 0.8876
82 IPO 0.8871
83 5VU 0.8869
84 6Q3 0.8869
85 D2G 0.8866
86 KLE 0.8866
87 E35 0.8858
88 S7S 0.8858
89 DAH 0.8857
90 KTJ 0.8856
91 P81 0.8856
92 97T 0.8853
93 D8Q 0.8847
94 LDP 0.8842
95 J9Q 0.8841
96 B21 0.8835
97 CH9 0.8831
98 6ZX 0.8830
99 268 0.8829
100 CFA 0.8829
101 B40 0.8821
102 LNR 0.8818
103 NFA 0.8815
104 PJW 0.8810
105 YE6 0.8809
106 JPQ 0.8805
107 E1P 0.8803
108 CK1 0.8802
109 PH3 0.8802
110 ZME 0.8799
111 JGB 0.8784
112 S3C 0.8777
113 FHV 0.8776
114 BNL 0.8775
115 6HO 0.8775
116 EN1 0.8772
117 GB5 0.8772
118 ENO 0.8771
119 6FZ 0.8769
120 5OO 0.8769
121 5VL 0.8767
122 SJK 0.8767
123 4BX 0.8767
124 SOR 0.8765
125 A5E 0.8759
126 TRP 0.8758
127 OSB 0.8756
128 27K 0.8753
129 6N4 0.8744
130 4I8 0.8743
131 5O6 0.8742
132 2HC 0.8742
133 A7K 0.8740
134 6MW 0.8738
135 I3E 0.8738
136 QUS 0.8735
137 F4K 0.8734
138 F06 0.8733
139 2D2 0.8730
140 28A 0.8729
141 8CC 0.8728
142 52C 0.8726
143 CXH 0.8725
144 NK5 0.8725
145 9ZE 0.8725
146 SQ4 0.8725
147 JCZ 0.8720
148 DPN 0.8716
149 3YP 0.8714
150 N2Z 0.8711
151 YPN 0.8707
152 0K7 0.8706
153 IOP 0.8705
154 8ZE 0.8702
155 ARG 0.8699
156 CCV 0.8698
157 1PS 0.8698
158 GOE 0.8697
159 KYN 0.8693
160 2GQ 0.8692
161 1XS 0.8690
162 D1Y 0.8687
163 6SD 0.8682
164 0JD 0.8679
165 FMQ 0.8674
166 PRZ 0.8673
167 XI7 0.8671
168 9FH 0.8671
169 HNH 0.8668
170 S8D 0.8664
171 TIH 0.8661
172 1QP 0.8661
173 CPZ 0.8659
174 X48 0.8649
175 Z5P 0.8647
176 ONR 0.8646
177 DC5 0.8643
178 50C 0.8639
179 1WC 0.8639
180 363 0.8637
181 J27 0.8633
182 PLP 0.8632
183 STX 0.8631
184 MS9 0.8625
185 ONH 0.8621
186 XDK 0.8615
187 FZM 0.8613
188 6HP 0.8611
189 7OD 0.8604
190 NFM 0.8599
191 SYE 0.8599
192 D1G 0.8591
193 BP7 0.8589
194 4FF 0.8588
195 505 0.8586
196 N4E 0.8576
197 9BF 0.8570
198 657 0.8562
199 3VW 0.8561
200 BY5 0.8560
201 K82 0.8558
202 5H6 0.8555
203 8D6 0.8554
204 ZIP 0.8546
205 SB7 0.8545
206 7MW 0.8544
207 R9S 0.8531
208 SOJ 0.8527
209 IOS 0.8526
210 0LO 0.8520
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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