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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: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 5CA 1 1
2 SSA 0.876543 1
3 DSZ 0.813953 0.97619
4 LSS 0.813953 0.931035
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 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 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 AMP 0.563218 0.776471
31 A 0.563218 0.776471
32 5AL 0.5625 0.790698
33 5X8 0.55914 0.729412
34 A4D 0.548781 0.73494
35 CA0 0.548387 0.802326
36 ABM 0.544444 0.758621
37 A2D 0.544444 0.8
38 SRA 0.539326 0.802326
39 AN2 0.537634 0.811765
40 AT4 0.537634 0.813953
41 8QN 0.534653 0.790698
42 AOC 0.533333 0.697674
43 XAH 0.53271 0.8
44 A12 0.532609 0.793103
45 AP2 0.532609 0.793103
46 BA3 0.532609 0.8
47 ADX 0.531915 0.916667
48 AU1 0.531915 0.802326
49 XYA 0.530864 0.73494
50 ADN 0.530864 0.73494
51 RAB 0.530864 0.73494
52 5CD 0.53012 0.682353
53 SLU 0.529412 0.897727
54 AMO 0.529412 0.835294
55 ADP 0.526882 0.8
56 B4P 0.526882 0.8
57 AP5 0.526882 0.8
58 SAH 0.525773 0.712644
59 NB8 0.52381 0.827586
60 3DH 0.522727 0.678161
61 GAP 0.520408 0.781609
62 9ZA 0.519608 0.775281
63 9ZD 0.519608 0.775281
64 5N5 0.518072 0.714286
65 M33 0.515789 0.790698
66 SA8 0.515464 0.663043
67 LAD 0.514286 0.797753
68 ATP 0.510417 0.8
69 ACP 0.510417 0.802326
70 SFG 0.510417 0.697674
71 50T 0.510417 0.770115
72 HEJ 0.510417 0.8
73 DAL AMP 0.509804 0.770115
74 DLL 0.509615 0.790698
75 ME8 0.509434 0.78022
76 TXA 0.509434 0.793103
77 DTA 0.505747 0.709302
78 A3S 0.505263 0.771084
79 APC 0.505155 0.793103
80 APR 0.505155 0.8
81 AQP 0.505155 0.8
82 AR6 0.505155 0.8
83 5FA 0.505155 0.8
84 PRX 0.505155 0.741573
85 T99 0.50505 0.813953
86 TAT 0.50505 0.813953
87 ANP 0.50505 0.802326
88 7MD 0.504505 0.820225
89 AD9 0.5 0.781609
90 AGS 0.5 0.825581
91 EEM 0.5 0.648936
92 RBY 0.5 0.793103
93 ADP PO3 0.5 0.776471
94 SAP 0.5 0.825581
95 4AD 0.5 0.825581
96 ADV 0.5 0.793103
97 PAJ 0.5 0.777778
98 YAP 0.495413 0.804598
99 FA5 0.495413 0.813953
100 9K8 0.495327 0.760417
101 SAI 0.494949 0.685393
102 EP4 0.494253 0.644444
103 3UK 0.490566 0.781609
104 OOB 0.490385 0.790698
105 S7M 0.490196 0.684783
106 SMM 0.490196 0.680851
107 ACQ 0.49 0.802326
108 SAM 0.49 0.684783
109 A7D 0.489583 0.72093
110 6RE 0.48913 0.688889
111 M2T 0.488636 0.666667
112 WAQ 0.485981 0.775281
113 MTA 0.483146 0.678161
114 FYA 0.481481 0.790698
115 PTJ 0.481481 0.747253
116 00A 0.481132 0.755556
117 A22 0.480769 0.790698
118 MAP 0.480769 0.784091
119 ATF 0.480392 0.772727
120 ADP ALF 0.480392 0.725275
121 ALF ADP 0.480392 0.725275
122 A3N 0.478723 0.689655
123 J7C 0.478723 0.696629
124 YLP 0.478261 0.763441
125 OAD 0.476636 0.802326
126 25A 0.47619 0.77907
127 VO4 ADP 0.475728 0.770115
128 6YZ 0.475728 0.802326
129 ADP VO4 0.475728 0.770115
130 GJV 0.473684 0.681319
131 9SN 0.472727 0.747253
132 B5V 0.472222 0.772727
133 PR8 0.472222 0.788889
134 0UM 0.471698 0.673913
135 ADQ 0.471698 0.802326
136 A1R 0.471698 0.816092
137 TYM 0.470085 0.813953
138 DSH 0.468085 0.696629
139 1ZZ 0.46789 0.723404
140 JB6 0.46789 0.795455
141 3OD 0.46789 0.802326
142 YLB 0.466102 0.763441
143 YLC 0.466102 0.78022
144 48N 0.465517 0.786517
145 ARG AMP 0.464912 0.752688
146 A3T 0.464646 0.738095
147 MYR AMP 0.463636 0.705263
148 K15 0.462963 0.642105
149 9X8 0.462963 0.804598
150 ADP BMA 0.462963 0.781609
151 ZAS 0.462366 0.693182
152 5SV 0.462264 0.709677
153 AMP DBH 0.460177 0.741573
154 4UV 0.460177 0.764045
155 TYR AMP 0.460177 0.784091
156 F2R 0.459016 0.782609
157 S4M 0.458333 0.663158
158 A3R 0.457944 0.816092
159 7C5 0.45614 0.7
160 B5M 0.455357 0.764045
161 B5Y 0.455357 0.764045
162 COD 0.455285 0.776596
163 YLA 0.454545 0.763441
164 SXZ 0.454545 0.684783
165 BIS 0.454545 0.755556
166 7MC 0.453782 0.802198
167 62X 0.453704 0.628866
168 MAO 0.453608 0.709677
169 A3G 0.452632 0.761905
170 NEC 0.452632 0.674419
171 VRT 0.45098 0.735632
172 AYB 0.45082 0.755319
173 25L 0.45045 0.790698
174 TAD 0.448276 0.797753
175 IOT 0.446281 0.755319
176 A A 0.445455 0.758621
177 TXE 0.445378 0.775281
178 LAQ 0.444444 0.76087
179 EO7 0.443299 0.896552
180 LPA AMP 0.440678 0.741935
181 MHZ 0.44 0.673684
182 4UU 0.439655 0.764045
183 AFH 0.439655 0.777778
184 GA7 0.439655 0.793103
185 D3Y 0.439252 0.752941
186 KB1 0.4375 0.655914
187 6V0 0.436975 0.766667
188 NXX 0.436975 0.793103
189 NAX 0.436975 0.788889
190 TXD 0.436975 0.775281
191 DND 0.436975 0.793103
192 3AM 0.43617 0.764706
193 DQV 0.435897 0.811765
194 2VA 0.435644 0.72093
195 5AD 0.435294 0.630952
196 GEK 0.435185 0.727273
197 S8M 0.435185 0.727273
198 AF3 ADP 3PG 0.433333 0.73913
199 OMR 0.433333 0.734043
200 3NZ 0.432432 0.747126
201 AHZ 0.432203 0.723404
202 Y3J 0.431818 0.616279
203 7D7 0.430233 0.651163
204 7D5 0.430108 0.727273
205 ATP A A A 0.429825 0.767442
206 AR6 AR6 0.42735 0.758621
207 A5D 0.427184 0.709302
208 YLY 0.426357 0.755319
209 80F 0.425197 0.782609
210 NAI 0.425 0.775281
211 4UW 0.425 0.73913
212 A3P 0.424242 0.776471
213 A2P 0.424242 0.764706
214 KH3 0.423729 0.652632
215 GTA 0.423729 0.741935
216 SO8 0.423077 0.712644
217 AMP NAD 0.420635 0.770115
218 G3A 0.418803 0.766667
219 594 0.418605 0.833333
220 UPA 0.418033 0.795455
221 N0B 0.416667 0.763441
222 CNA 0.416 0.813953
223 G5P 0.415254 0.766667
224 AAT 0.415094 0.681319
225 NVA 2AD 0.413462 0.727273
226 UP5 0.413223 0.784091
227 OVE 0.412371 0.790698
228 2AM 0.410526 0.776471
229 NAD 0.409449 0.790698
230 T5A 0.408 0.763441
231 4TC 0.406504 0.786517
232 AP0 0.406504 0.747253
233 BT5 0.40625 0.755319
234 V3L 0.40566 0.77907
235 BS5 0.404762 0.83871
236 2A5 0.403846 0.781609
237 A4P 0.403226 0.747368
238 A3D 0.403101 0.781609
239 PPS 0.401869 0.894118
240 ATR 0.4 0.776471
241 PAP 0.4 0.788235
242 NAJ PZO 0.4 0.747253
243 7D3 0.4 0.75
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: 123
This union binding pocket(no: 1) in the query (biounit: 3c8z.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1WUW TSU None
2 5DK4 ATP 1.21581
3 5DK4 5BX 1.21581
4 4M52 M52 1.44928
5 1XQP 8HG 1.5625
6 2J5B TYE 1.72414
7 3ALT MLB 1.91083
8 5AE2 FAD 1.93237
9 5AE2 FYC 1.93237
10 1GPE FAD 1.93237
11 1H82 GZZ 1.93237
12 1H82 FAD 1.93237
13 3AWJ COA 1.99005
14 3B6O TMP 2.02429
15 4XJ7 ADE 2.24719
16 4XJ7 ADN 2.24719
17 6H8S FSZ 2.32558
18 3AFH GSU 2.41546
19 2GKS ADP 2.41546
20 1KQN NAD 2.50896
21 1D6H COA 2.58398
22 5V49 8WA 2.657
23 5V49 MET 2.657
24 2GWH PCI 2.68456
25 1VAY AZA 2.78746
26 5OKT 9XK 2.86624
27 2RAB NAD 2.89855
28 5Y0T TAT 3.1401
29 2V57 PRL 3.15789
30 2H29 DND 3.1746
31 3IWD M2T 3.22581
32 3ITJ FAD 3.25444
33 1K4M NAD 3.28639
34 6CS8 F9Y 3.30033
35 3COW 52H 3.32226
36 1R6T TYM 3.38164
37 1R6U TYM 3.38164
38 5OCM 9RH 3.43643
39 1JPA ANP 3.52564
40 4XZ6 TMO 3.53982
41 4NAT 2W5 3.75
42 4NAT ADP 3.75
43 1JZS MRC 3.86473
44 1FEC FAD 3.86473
45 5BUK FAD 3.86473
46 3QWI CUE 4.07407
47 3QWI NAP 4.07407
48 2JFV FLC 4.12371
49 4J75 TYM 4.15648
50 5LLT DND 4.22535
51 4CS9 AMP 4.2328
52 3HL4 CDC 4.23729
53 2PEL LBT 4.23729
54 2PEL LAT 4.23729
55 4JD3 COA 4.24929
56 4JD3 PLM 4.24929
57 5W7B MYR 4.25532
58 1V47 ADX 4.29799
59 2CYB TYR 4.33437
60 5X3D 7XL 4.375
61 5BVA FAD 4.40098
62 2I0K FAD 4.58937
63 3B9Z CO2 4.63918
64 1LVW TYD 4.74576
65 3E7S AT2 4.83092
66 3N1S 5GP 5.04202
67 5N9X THR 5.07246
68 3UC5 ATP 5.09554
69 4IF4 BEF 5.28846
70 1RL4 BL5 5.31915
71 1JT1 MCO 5.32319
72 2X0K PPV 5.32544
73 2J9L ATP 5.40541
74 1UY4 XYP XYP XYP XYP 5.51724
75 1YID ATP 5.55556
76 5Y0N ATP 5.55556
77 5JDI 6JO 5.55556
78 5JDC 6JP 5.55556
79 5JCJ 6JM 5.55556
80 4CM9 YGL 5.55556
81 4A91 GLU 5.7047
82 5N5U AMP 5.73248
83 3ND6 ATP 5.84795
84 1O5O U5P 5.88235
85 2ZQO NGA 6.15385
86 1LNX URI 6.17284
87 1N1D C2G 6.20155
88 2V0C LEU LMS 6.28019
89 1JIL 485 6.28019
90 4F97 GDP 6.28019
91 4MAF ADX 6.43564
92 3T0W DIW 6.50407
93 1J09 GLU 6.52174
94 1J09 ATP 6.52174
95 5Y0Q APC 6.52174
96 1NXJ TLA 6.55738
97 1PFY MSP 7.00483
98 1N62 FAD 7.00483
99 4J56 FAD 7.01754
100 3FPF MTA 7.38255
101 3FPF TNA 7.38255
102 3VZS NAP 7.393
103 3VZS CAA 7.393
104 2Z9I GLY ALA THR VAL 7.40741
105 2X1L ADN 7.72947
106 2X1L MET 7.72947
107 1J78 VDY 7.72947
108 5XET ME8 7.97101
109 6GR0 F8W 8.04598
110 3ZIU LSS 8.21256
111 5ZDK ATP 8.9372
112 1O6B ADP 10.0592
113 2PID YSA 10.1124
114 5LX9 OLB 10.2113
115 1NUS NMN 10.3175
116 5O0B 9FE 11.1111
117 1XVB BHL 13.5294
118 1XVB BHL BHL 13.5294
119 2QTR NXX 14.2857
120 6CHP F0Y 14.2857
121 3KFL ME8 15.2174
122 2X3F APC 17.193
123 1T0S BML 18.1818
Pocket No.: 2; Query (leader) PDB : 3C8Z; Ligand: 5CA; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 3c8z.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z45 NAD 1.93237
2 1Y42 TYR 2.04082
3 3WLV AZA 2.24359
4 4CIB 7UZ 2.89855
5 2UVO NAG 2.92398
6 2UVO NDG 2.92398
7 1YUM NCN 3.30579
8 2FR1 NDP 3.38164
9 1RJW ETF 3.53982
10 1VL1 CIT 4.10628
11 5XNA SHV 4.34783
12 1F9A ATP 4.7619
13 5X7Q GLC GLC 4.83092
14 3AB1 FAD 5
15 5A5W GUO 5.13834
16 1R6N 434 5.21327
17 6H0B UDP 25
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