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 (2D)
Ligand no: 1; Ligand: 5CA; Similar ligands found: 293
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 KAA 0.786517 0.942529
7 GSU 0.786517 0.952941
8 VMS 0.77907 0.918605
9 54H 0.77907 0.918605
10 TSB 0.770115 0.952381
11 53H 0.770115 0.908046
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 WSA 0.686275 0.964286
18 8X1 0.673913 0.942529
19 5AS 0.670588 0.908046
20 8PZ 0.646465 0.97619
21 P5A 0.639175 0.931818
22 LMS 0.638554 0.939759
23 B1U 0.607843 0.858696
24 8Q2 0.587156 0.942529
25 AHX 0.585859 0.848837
26 4YB 0.584906 0.931035
27 649 0.577982 0.910112
28 SON 0.571429 0.793103
29 SRP 0.56701 0.835294
30 LEU LMS 0.564356 0.855556
31 A 0.563218 0.776471
32 AMP 0.563218 0.776471
33 5AL 0.5625 0.790698
34 5X8 0.55914 0.729412
35 AMP MG 0.556818 0.764706
36 A4D 0.548781 0.73494
37 CA0 0.548387 0.802326
38 A2D 0.544444 0.8
39 45A 0.544444 0.758621
40 ABM 0.544444 0.758621
41 KG4 0.542553 0.802326
42 QA7 0.54 0.764045
43 SRA 0.539326 0.802326
44 AT4 0.537634 0.813953
45 AN2 0.537634 0.811765
46 8LH 0.535354 0.793103
47 8QN 0.534653 0.790698
48 AOC 0.533333 0.697674
49 XAH 0.53271 0.8
50 BA3 0.532609 0.8
51 AP2 0.532609 0.793103
52 A12 0.532609 0.793103
53 AU1 0.531915 0.802326
54 ADX 0.531915 0.916667
55 ADN 0.530864 0.73494
56 RAB 0.530864 0.73494
57 XYA 0.530864 0.73494
58 V2G 0.530612 0.806818
59 5CD 0.53012 0.682353
60 RUZ 0.529412 0.975904
61 SLU 0.529412 0.897727
62 AMO 0.529412 0.835294
63 ADP 0.526882 0.8
64 B4P 0.526882 0.8
65 AP5 0.526882 0.8
66 SAH 0.525773 0.712644
67 NB8 0.52381 0.827586
68 3DH 0.522727 0.678161
69 ADP BEF 0.521277 0.776471
70 ADP MG 0.521277 0.776471
71 GAP 0.520408 0.781609
72 9ZA 0.519608 0.775281
73 9ZD 0.519608 0.775281
74 5N5 0.518072 0.714286
75 M33 0.515789 0.790698
76 SA8 0.515464 0.663043
77 8LE 0.515152 0.764045
78 LAD 0.514286 0.797753
79 ATP 0.510417 0.8
80 SFG 0.510417 0.697674
81 50T 0.510417 0.770115
82 ACP 0.510417 0.802326
83 HEJ 0.510417 0.8
84 8LQ 0.509804 0.793103
85 DAL AMP 0.509804 0.770115
86 DLL 0.509615 0.790698
87 ME8 0.509434 0.78022
88 TXA 0.509434 0.793103
89 DTA 0.505747 0.709302
90 A3S 0.505263 0.771084
91 APC 0.505155 0.793103
92 AR6 0.505155 0.8
93 5FA 0.505155 0.8
94 APR 0.505155 0.8
95 PRX 0.505155 0.741573
96 AQP 0.505155 0.8
97 TAT 0.50505 0.813953
98 ANP 0.50505 0.802326
99 T99 0.50505 0.813953
100 7MD 0.504505 0.820225
101 4AD 0.5 0.825581
102 PAJ 0.5 0.777778
103 ATP MG 0.5 0.776471
104 AD9 0.5 0.781609
105 ADV 0.5 0.793103
106 EEM 0.5 0.648936
107 AGS 0.5 0.825581
108 ADP PO3 0.5 0.776471
109 RBY 0.5 0.793103
110 APC MG 0.5 0.758621
111 FA5 0.495413 0.813953
112 9K8 0.495327 0.760417
113 JNT 0.495238 0.823529
114 ANP MG 0.49505 0.790698
115 SAI 0.494949 0.685393
116 BEF ADP 0.494949 0.758621
117 H1Q 0.494845 0.767442
118 EP4 0.494253 0.644444
119 RRW 0.490741 0.91954
120 RSN 0.490741 0.964286
121 3UK 0.490566 0.781609
122 OOB 0.490385 0.790698
123 QXP 0.490385 0.873563
124 SMM 0.490196 0.680851
125 S7M 0.490196 0.684783
126 ACQ 0.49 0.802326
127 SAM 0.49 0.684783
128 A7D 0.489583 0.72093
129 6RE 0.48913 0.688889
130 M2T 0.488636 0.666667
131 WAQ 0.485981 0.775281
132 MTA 0.483146 0.678161
133 FYA 0.481481 0.790698
134 PTJ 0.481481 0.747253
135 00A 0.481132 0.755556
136 A22 0.480769 0.790698
137 MAP 0.480769 0.784091
138 ALF ADP 0.480392 0.725275
139 VO4 ADP 0.480392 0.761364
140 ATF 0.480392 0.772727
141 A3N 0.478723 0.689655
142 J7C 0.478723 0.696629
143 YLP 0.478261 0.763441
144 NWW 0.476744 0.662651
145 OAD 0.476636 0.802326
146 25A 0.47619 0.77907
147 6YZ 0.475728 0.802326
148 GJV 0.473684 0.681319
149 9SN 0.472727 0.747253
150 B5V 0.472222 0.772727
151 PR8 0.472222 0.788889
152 J4G 0.472222 0.804598
153 A1R 0.471698 0.816092
154 0UM 0.471698 0.673913
155 ADQ 0.471698 0.802326
156 HQG 0.471154 0.790698
157 TYM 0.470085 0.813953
158 DSH 0.468085 0.696629
159 1ZZ 0.46789 0.723404
160 JB6 0.46789 0.795455
161 3OD 0.46789 0.802326
162 YLB 0.466102 0.763441
163 YLC 0.466102 0.78022
164 48N 0.465517 0.786517
165 ARG AMP 0.464912 0.752688
166 A3T 0.464646 0.738095
167 MYR AMP 0.463636 0.705263
168 K15 0.462963 0.642105
169 ADP BMA 0.462963 0.781609
170 QXG 0.462963 0.863636
171 9X8 0.462963 0.804598
172 ZAS 0.462366 0.693182
173 OZV 0.462264 0.8
174 5SV 0.462264 0.709677
175 RRB 0.46087 0.941176
176 4UV 0.460177 0.764045
177 AMP DBH 0.460177 0.741573
178 F2R 0.459016 0.782609
179 R2V 0.458716 0.873563
180 S4M 0.458333 0.663158
181 A3R 0.457944 0.816092
182 7C5 0.45614 0.7
183 B5M 0.455357 0.764045
184 B5Y 0.455357 0.764045
185 COD 0.455285 0.776596
186 YLA 0.454545 0.763441
187 BIS 0.454545 0.755556
188 SXZ 0.454545 0.684783
189 7MC 0.453782 0.802198
190 62X 0.453704 0.628866
191 MAO 0.453608 0.709677
192 A3G 0.452632 0.761905
193 NEC 0.452632 0.674419
194 N5O 0.452632 0.729412
195 VRT 0.45098 0.735632
196 AYB 0.45082 0.755319
197 25L 0.45045 0.790698
198 TAD 0.448276 0.797753
199 V47 0.447619 0.686047
200 IOT 0.446281 0.755319
201 ALF ADP 3PG 0.445378 0.73913
202 TXE 0.445378 0.775281
203 LAQ 0.444444 0.76087
204 EO7 0.443299 0.896552
205 KMQ 0.442478 0.772727
206 NWQ 0.44086 0.647059
207 KOY 0.440678 0.704545
208 LPA AMP 0.440678 0.741935
209 MHZ 0.44 0.673684
210 GA7 0.439655 0.793103
211 AFH 0.439655 0.777778
212 4UU 0.439655 0.764045
213 D3Y 0.439252 0.752941
214 KYE 0.438596 0.670213
215 KB1 0.4375 0.655914
216 6V0 0.436975 0.766667
217 NAX 0.436975 0.788889
218 TXD 0.436975 0.775281
219 DND 0.436975 0.793103
220 EU9 0.436975 0.697917
221 3AM 0.43617 0.764706
222 KXW 0.435897 0.681319
223 DQV 0.435897 0.811765
224 2VA 0.435644 0.72093
225 5AD 0.435294 0.630952
226 S8M 0.435185 0.727273
227 GEK 0.435185 0.727273
228 OMR 0.433333 0.734043
229 AF3 ADP 3PG 0.433333 0.73913
230 3NZ 0.432432 0.747126
231 HZ2 0.432203 0.703297
232 AHZ 0.432203 0.723404
233 Y3J 0.431818 0.616279
234 7D7 0.430233 0.651163
235 7D5 0.430108 0.727273
236 ATP A 0.429825 0.767442
237 ATP A A A 0.429825 0.767442
238 NAD IBO 0.429752 0.77907
239 NAD TDB 0.429752 0.77907
240 N5A 0.428571 0.705882
241 AR6 AR6 0.42735 0.758621
242 A5D 0.427184 0.709302
243 YLY 0.426357 0.755319
244 80F 0.425197 0.782609
245 4UW 0.425 0.73913
246 HY8 0.425 0.703297
247 NAI 0.425 0.775281
248 A2P 0.424242 0.764706
249 A3P 0.424242 0.776471
250 KH3 0.423729 0.652632
251 GTA 0.423729 0.741935
252 SO8 0.423077 0.712644
253 AMP NAD 0.420635 0.770115
254 G3A 0.418803 0.766667
255 594 0.418605 0.833333
256 UPA 0.418033 0.795455
257 L3W 0.418033 0.793103
258 K3K 0.417391 0.704545
259 N0B 0.416667 0.763441
260 U4Y 0.416667 0.707865
261 CNA 0.416 0.813953
262 G5P 0.415254 0.766667
263 AAT 0.415094 0.681319
264 NVA 2AD 0.413462 0.727273
265 UP5 0.413223 0.784091
266 KY2 0.412844 0.666667
267 OVE 0.412371 0.790698
268 2AM 0.410526 0.776471
269 K3E 0.410256 0.696629
270 NAD 0.409449 0.790698
271 T5A 0.408 0.763441
272 K2K 0.40708 0.688889
273 AP0 0.406504 0.747253
274 4TC 0.406504 0.786517
275 Q34 0.406504 0.635417
276 Q2M 0.406504 0.666667
277 BT5 0.40625 0.755319
278 V3L 0.40566 0.77907
279 NX8 0.40566 0.688889
280 KYB 0.405405 0.666667
281 OZP 0.404959 0.681319
282 BS5 0.404762 0.83871
283 NWZ 0.403846 0.677778
284 2A5 0.403846 0.781609
285 A4P 0.403226 0.747368
286 A3D 0.403101 0.781609
287 PPS 0.401869 0.894118
288 D4F 0.401515 0.76087
289 7D3 0.4 0.75
290 ATR 0.4 0.776471
291 NAJ PZO 0.4 0.747253
292 PAP 0.4 0.788235
293 6MZ 0.4 0.747126
Similar Ligands (3D)
Ligand no: 1; Ligand: 5CA; Similar ligands found: 6
No: Ligand Similarity coefficient
1 GDP 0.9069
2 L3U 0.9036
3 MSP 0.8969
4 MOD 0.8809
5 GNH 0.8587
6 7XL 0.8586
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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