Receptor
PDB id Resolution Class Description Source Keywords
3C8Z 1.6 Å EC: 6.1.1.16 THE 1.6 A CRYSTAL STRUCTURE OF MSHC: THE RATE LIMITING ENZYME IN THE MYCOTHIOL BIOSYNTHETIC PATHWAY MYCOBACTERIUM SMEGMATIS CYSTEINE LIGASE ROSSMANN FOLD CYS-SA INHIBITOR ZINC BINDING ATP-BINDING AMINOACYL-TRNA SYNTHETASE NUCLEOTIDEBINDING PROTEIN BIOSYNTHESIS
Ref.: THE 1.6 A CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MSHC: THE PENULTIMATE ENZYME IN THE MYCOTHIOL BIOSYNTHETIC PATHWAY. BIOCHEMISTRY V. 47 13326 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:419;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
5CA A:418;
B:416;
Valid;
Valid;
none;
none;
Ki = 300 nM
449.463 C13 H19 N7 O7 S2 c1nc(...
EPE B:417;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
SO4 A:414;
A:415;
A:416;
A:417;
B:414;
B:415;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:413;
B:413;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C8Z 1.6 Å EC: 6.1.1.16 THE 1.6 A CRYSTAL STRUCTURE OF MSHC: THE RATE LIMITING ENZYME IN THE MYCOTHIOL BIOSYNTHETIC PATHWAY MYCOBACTERIUM SMEGMATIS CYSTEINE LIGASE ROSSMANN FOLD CYS-SA INHIBITOR ZINC BINDING ATP-BINDING AMINOACYL-TRNA SYNTHETASE NUCLEOTIDEBINDING PROTEIN BIOSYNTHESIS
Ref.: THE 1.6 A CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS MSHC: THE PENULTIMATE ENZYME IN THE MYCOTHIOL BIOSYNTHETIC PATHWAY. BIOCHEMISTRY V. 47 13326 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3C8Z Ki = 300 nM 5CA C13 H19 N7 O7 S2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3C8Z Ki = 300 nM 5CA C13 H19 N7 O7 S2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3C8Z Ki = 300 nM 5CA C13 H19 N7 O7 S2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5CA; Similar ligands found: 264
No: Ligand ECFP6 Tc MDL keys Tc
1 5CA 1 1
2 SSA 0.876543 1
3 LSS 0.813953 0.931035
4 DSZ 0.813953 0.97619
5 A5A 0.797619 0.940476
6 GSU 0.786517 0.952941
7 KAA 0.786517 0.942529
8 54H 0.77907 0.918605
9 VMS 0.77907 0.918605
10 53H 0.770115 0.908046
11 TSB 0.770115 0.952381
12 52H 0.758621 0.908046
13 YSA 0.744681 0.952941
14 NSS 0.733333 0.97619
15 NVA LMS 0.725275 0.920455
16 G5A 0.72093 0.97619
17 LEU LMS 0.717391 0.920455
18 WSA 0.686275 0.964286
19 8X1 0.673913 0.942529
20 5AS 0.670588 0.908046
21 8PZ 0.646465 0.97619
22 P5A 0.639175 0.931818
23 LMS 0.638554 0.939759
24 B1U 0.607843 0.858696
25 8Q2 0.587156 0.942529
26 AHX 0.585859 0.848837
27 4YB 0.584906 0.931035
28 649 0.577982 0.910112
29 SON 0.571429 0.793103
30 SRP 0.56701 0.835294
31 AMP 0.563218 0.776471
32 A 0.563218 0.776471
33 5AL 0.5625 0.790698
34 5X8 0.55914 0.729412
35 A4D 0.548781 0.73494
36 CA0 0.548387 0.802326
37 45A 0.544444 0.758621
38 ABM 0.544444 0.758621
39 A2D 0.544444 0.8
40 KG4 0.542553 0.802326
41 SRA 0.539326 0.802326
42 AT4 0.537634 0.813953
43 AN2 0.537634 0.811765
44 8LH 0.535354 0.793103
45 8QN 0.534653 0.790698
46 AOC 0.533333 0.697674
47 XAH 0.53271 0.8
48 AP2 0.532609 0.793103
49 A12 0.532609 0.793103
50 BA3 0.532609 0.8
51 ADX 0.531915 0.916667
52 AU1 0.531915 0.802326
53 RAB 0.530864 0.73494
54 ADN 0.530864 0.73494
55 XYA 0.530864 0.73494
56 5CD 0.53012 0.682353
57 AMO 0.529412 0.835294
58 SLU 0.529412 0.897727
59 B4P 0.526882 0.8
60 AP5 0.526882 0.8
61 ADP 0.526882 0.8
62 SAH 0.525773 0.712644
63 NB8 0.52381 0.827586
64 3DH 0.522727 0.678161
65 ADP MG 0.521277 0.776471
66 GAP 0.520408 0.781609
67 9ZA 0.519608 0.775281
68 9ZD 0.519608 0.775281
69 5N5 0.518072 0.714286
70 M33 0.515789 0.790698
71 SA8 0.515464 0.663043
72 8LE 0.515152 0.764045
73 LAD 0.514286 0.797753
74 ATP 0.510417 0.8
75 ACP 0.510417 0.802326
76 HEJ 0.510417 0.8
77 50T 0.510417 0.770115
78 SFG 0.510417 0.697674
79 8LQ 0.509804 0.793103
80 DAL AMP 0.509804 0.770115
81 DLL 0.509615 0.790698
82 ME8 0.509434 0.78022
83 TXA 0.509434 0.793103
84 DTA 0.505747 0.709302
85 A3S 0.505263 0.771084
86 PRX 0.505155 0.741573
87 5FA 0.505155 0.8
88 AQP 0.505155 0.8
89 AR6 0.505155 0.8
90 APC 0.505155 0.793103
91 APR 0.505155 0.8
92 TAT 0.50505 0.813953
93 T99 0.50505 0.813953
94 ANP 0.50505 0.802326
95 7MD 0.504505 0.820225
96 PAJ 0.5 0.777778
97 AD9 0.5 0.781609
98 ADV 0.5 0.793103
99 ADP PO3 0.5 0.776471
100 APC MG 0.5 0.758621
101 EEM 0.5 0.648936
102 RBY 0.5 0.793103
103 4AD 0.5 0.825581
104 SAP 0.5 0.825581
105 ATP MG 0.5 0.776471
106 AGS 0.5 0.825581
107 YAP 0.495413 0.804598
108 FA5 0.495413 0.813953
109 9K8 0.495327 0.760417
110 SAI 0.494949 0.685393
111 H1Q 0.494845 0.767442
112 EP4 0.494253 0.644444
113 3UK 0.490566 0.781609
114 OOB 0.490385 0.790698
115 SMM 0.490196 0.680851
116 S7M 0.490196 0.684783
117 SAM 0.49 0.684783
118 ACQ 0.49 0.802326
119 A7D 0.489583 0.72093
120 6RE 0.48913 0.688889
121 M2T 0.488636 0.666667
122 WAQ 0.485981 0.775281
123 MTA 0.483146 0.678161
124 FYA 0.481481 0.790698
125 PTJ 0.481481 0.747253
126 00A 0.481132 0.755556
127 A22 0.480769 0.790698
128 MAP 0.480769 0.784091
129 ALF ADP 0.480392 0.725275
130 ATF 0.480392 0.772727
131 ADP ALF 0.480392 0.725275
132 J7C 0.478723 0.696629
133 A3N 0.478723 0.689655
134 YLP 0.478261 0.763441
135 OAD 0.476636 0.802326
136 25A 0.47619 0.77907
137 6YZ 0.475728 0.802326
138 VO4 ADP 0.475728 0.770115
139 ADP VO4 0.475728 0.770115
140 GJV 0.473684 0.681319
141 9SN 0.472727 0.747253
142 J4G 0.472222 0.804598
143 B5V 0.472222 0.772727
144 PR8 0.472222 0.788889
145 0UM 0.471698 0.673913
146 A1R 0.471698 0.816092
147 ADQ 0.471698 0.802326
148 HQG 0.471154 0.790698
149 TYM 0.470085 0.813953
150 DSH 0.468085 0.696629
151 JB6 0.46789 0.795455
152 1ZZ 0.46789 0.723404
153 3OD 0.46789 0.802326
154 YLB 0.466102 0.763441
155 YLC 0.466102 0.78022
156 48N 0.465517 0.786517
157 ARG AMP 0.464912 0.752688
158 A3T 0.464646 0.738095
159 MYR AMP 0.463636 0.705263
160 9X8 0.462963 0.804598
161 K15 0.462963 0.642105
162 ADP BMA 0.462963 0.781609
163 ZAS 0.462366 0.693182
164 OZV 0.462264 0.8
165 5SV 0.462264 0.709677
166 AMP DBH 0.460177 0.741573
167 TYR AMP 0.460177 0.784091
168 4UV 0.460177 0.764045
169 F2R 0.459016 0.782609
170 S4M 0.458333 0.663158
171 A3R 0.457944 0.816092
172 7C5 0.45614 0.7
173 B5Y 0.455357 0.764045
174 B5M 0.455357 0.764045
175 COD 0.455285 0.776596
176 YLA 0.454545 0.763441
177 SXZ 0.454545 0.684783
178 BIS 0.454545 0.755556
179 7MC 0.453782 0.802198
180 62X 0.453704 0.628866
181 MAO 0.453608 0.709677
182 N5O 0.452632 0.729412
183 A3G 0.452632 0.761905
184 NEC 0.452632 0.674419
185 VRT 0.45098 0.735632
186 AYB 0.45082 0.755319
187 25L 0.45045 0.790698
188 TAD 0.448276 0.797753
189 IOT 0.446281 0.755319
190 A A 0.445455 0.758621
191 TXE 0.445378 0.775281
192 LAQ 0.444444 0.76087
193 EO7 0.443299 0.896552
194 KOY 0.440678 0.704545
195 LPA AMP 0.440678 0.741935
196 MHZ 0.44 0.673684
197 GA7 0.439655 0.793103
198 4UU 0.439655 0.764045
199 AFH 0.439655 0.777778
200 D3Y 0.439252 0.752941
201 KB1 0.4375 0.655914
202 TXD 0.436975 0.775281
203 6V0 0.436975 0.766667
204 DND 0.436975 0.793103
205 NAX 0.436975 0.788889
206 NXX 0.436975 0.793103
207 3AM 0.43617 0.764706
208 DQV 0.435897 0.811765
209 2VA 0.435644 0.72093
210 5AD 0.435294 0.630952
211 S8M 0.435185 0.727273
212 GEK 0.435185 0.727273
213 OMR 0.433333 0.734043
214 AF3 ADP 3PG 0.433333 0.73913
215 3NZ 0.432432 0.747126
216 HZ2 0.432203 0.703297
217 AHZ 0.432203 0.723404
218 Y3J 0.431818 0.616279
219 7D7 0.430233 0.651163
220 7D5 0.430108 0.727273
221 ATP A 0.429825 0.767442
222 ATP A A A 0.429825 0.767442
223 N5A 0.428571 0.705882
224 AR6 AR6 0.42735 0.758621
225 A5D 0.427184 0.709302
226 YLY 0.426357 0.755319
227 80F 0.425197 0.782609
228 HY8 0.425 0.703297
229 NAI 0.425 0.775281
230 4UW 0.425 0.73913
231 A3P 0.424242 0.776471
232 A2P 0.424242 0.764706
233 GTA 0.423729 0.741935
234 KH3 0.423729 0.652632
235 SO8 0.423077 0.712644
236 AMP NAD 0.420635 0.770115
237 G3A 0.418803 0.766667
238 594 0.418605 0.833333
239 UPA 0.418033 0.795455
240 N0B 0.416667 0.763441
241 CNA 0.416 0.813953
242 G5P 0.415254 0.766667
243 AAT 0.415094 0.681319
244 NVA 2AD 0.413462 0.727273
245 UP5 0.413223 0.784091
246 OVE 0.412371 0.790698
247 2AM 0.410526 0.776471
248 NAD 0.409449 0.790698
249 T5A 0.408 0.763441
250 4TC 0.406504 0.786517
251 AP0 0.406504 0.747253
252 BT5 0.40625 0.755319
253 V3L 0.40566 0.77907
254 OZP 0.404959 0.681319
255 BS5 0.404762 0.83871
256 2A5 0.403846 0.781609
257 A4P 0.403226 0.747368
258 A3D 0.403101 0.781609
259 PPS 0.401869 0.894118
260 NAJ PZO 0.4 0.747253
261 ATR 0.4 0.776471
262 6MZ 0.4 0.747126
263 7D3 0.4 0.75
264 PAP 0.4 0.788235
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C8Z; Ligand: 5CA; 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: 3c8z.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3C8Z; Ligand: 5CA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3c8z.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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