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: 229
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 0.909091
16 G5A 0.72093 0.97619
17 LEU LMS 0.717391 0.909091
18 WSA 0.686275 0.964286
19 5AS 0.670588 0.908046
20 P5A 0.639175 0.931818
21 AHX 0.585859 0.848837
22 4YB 0.584906 0.931035
23 649 0.577982 0.910112
24 SON 0.571429 0.793103
25 SRP 0.56701 0.835294
26 AMP 0.563218 0.776471
27 A 0.563218 0.776471
28 5AL 0.5625 0.790698
29 5X8 0.55914 0.729412
30 AMP MG 0.550562 0.738636
31 A4D 0.548781 0.73494
32 CA0 0.548387 0.802326
33 A2D 0.544444 0.8
34 ABM 0.544444 0.758621
35 SRA 0.539326 0.802326
36 AN2 0.537634 0.811765
37 8QN 0.534653 0.790698
38 AOC 0.533333 0.697674
39 XAH 0.53271 0.8
40 BA3 0.532609 0.8
41 AP2 0.532609 0.793103
42 A12 0.532609 0.793103
43 ADX 0.531915 0.916667
44 AU1 0.531915 0.802326
45 XYA 0.530864 0.73494
46 RAB 0.530864 0.73494
47 ADN 0.530864 0.73494
48 5CD 0.53012 0.682353
49 AMO 0.529412 0.835294
50 SLU 0.529412 0.897727
51 AP5 0.526882 0.8
52 B4P 0.526882 0.8
53 ADP 0.526882 0.8
54 SAH 0.525773 0.712644
55 NB8 0.52381 0.827586
56 3DH 0.522727 0.678161
57 GAP 0.520408 0.781609
58 5N5 0.518072 0.714286
59 ADP MG 0.515789 0.75
60 M33 0.515789 0.790698
61 SA8 0.515464 0.663043
62 LAD 0.514286 0.797753
63 ADP BEF 0.510417 0.733333
64 ACP 0.510417 0.802326
65 50T 0.510417 0.770115
66 BEF ADP 0.510417 0.733333
67 ATP 0.510417 0.8
68 SFG 0.510417 0.697674
69 DAL AMP 0.509804 0.770115
70 DLL 0.509615 0.790698
71 ME8 0.509434 0.78022
72 TXA 0.509434 0.793103
73 DTA 0.505747 0.709302
74 A3S 0.505263 0.771084
75 AQP 0.505155 0.8
76 5FA 0.505155 0.8
77 AR6 0.505155 0.8
78 APC 0.505155 0.793103
79 APR 0.505155 0.8
80 PRX 0.505155 0.741573
81 TAT 0.50505 0.813953
82 ANP 0.50505 0.802326
83 7MD 0.504505 0.820225
84 AD9 0.5 0.781609
85 ADP PO3 0.5 0.776471
86 RBY 0.5 0.793103
87 PAJ 0.5 0.777778
88 AGS 0.5 0.825581
89 ADV 0.5 0.793103
90 4AD 0.5 0.825581
91 SAP 0.5 0.825581
92 EEM 0.5 0.648936
93 FA5 0.495413 0.813953
94 YAP 0.495413 0.804598
95 ATP MG 0.494949 0.75
96 SAI 0.494949 0.685393
97 EP4 0.494253 0.644444
98 3UK 0.490566 0.781609
99 OOB 0.490385 0.790698
100 SMM 0.490196 0.680851
101 ANP MG 0.490196 0.764045
102 S7M 0.490196 0.684783
103 SAM 0.49 0.684783
104 ACQ 0.49 0.802326
105 A7D 0.489583 0.72093
106 6RE 0.48913 0.688889
107 M2T 0.488636 0.666667
108 WAQ 0.485981 0.775281
109 MTA 0.483146 0.678161
110 FYA 0.481481 0.790698
111 PTJ 0.481481 0.747253
112 00A 0.481132 0.755556
113 A22 0.480769 0.790698
114 MAP 0.480769 0.784091
115 ADP ALF 0.480392 0.725275
116 ATF 0.480392 0.772727
117 ALF ADP 0.480392 0.725275
118 J7C 0.478723 0.696629
119 A3N 0.478723 0.689655
120 YLP 0.478261 0.763441
121 OAD 0.476636 0.802326
122 25A 0.47619 0.77907
123 ADP VO4 0.475728 0.770115
124 VO4 ADP 0.475728 0.770115
125 GJV 0.473684 0.681319
126 9SN 0.472727 0.747253
127 PR8 0.472222 0.788889
128 ADQ 0.471698 0.802326
129 A1R 0.471698 0.816092
130 0UM 0.471698 0.673913
131 TYM 0.470085 0.813953
132 ARG AMP 0.469565 0.752688
133 DSH 0.468085 0.696629
134 JB6 0.46789 0.795455
135 1ZZ 0.46789 0.723404
136 3OD 0.46789 0.802326
137 YLB 0.466102 0.763441
138 YLC 0.466102 0.78022
139 48N 0.465517 0.786517
140 A3T 0.464646 0.738095
141 TYR AMP 0.464286 0.772727
142 MYR AMP 0.463636 0.705263
143 ADP BMA 0.462963 0.781609
144 K15 0.462963 0.642105
145 ZAS 0.462366 0.693182
146 5SV 0.462264 0.709677
147 4UV 0.460177 0.764045
148 AMP DBH 0.460177 0.741573
149 S4M 0.458333 0.663158
150 7C5 0.45614 0.7
151 COD 0.455285 0.776596
152 YLA 0.454545 0.763441
153 BIS 0.454545 0.755556
154 SXZ 0.454545 0.684783
155 7MC 0.453782 0.802198
156 62X 0.453704 0.628866
157 MAO 0.453608 0.709677
158 NEC 0.452632 0.674419
159 A3G 0.452632 0.761905
160 VRT 0.45098 0.735632
161 AYB 0.45082 0.755319
162 25L 0.45045 0.790698
163 TAD 0.448276 0.797753
164 IOT 0.446281 0.755319
165 A A 0.445455 0.758621
166 ALF ADP 3PG 0.445378 0.73913
167 LA8 ALF 3PG 0.445378 0.73913
168 TXE 0.445378 0.775281
169 LAQ 0.444444 0.76087
170 LPA AMP 0.440678 0.741935
171 MHZ 0.44 0.673684
172 4UU 0.439655 0.764045
173 AFH 0.439655 0.777778
174 D3Y 0.439252 0.752941
175 KB1 0.4375 0.655914
176 NAX 0.436975 0.788889
177 NXX 0.436975 0.793103
178 6V0 0.436975 0.766667
179 DND 0.436975 0.793103
180 TXD 0.436975 0.775281
181 3AM 0.43617 0.764706
182 2VA 0.435644 0.72093
183 5AD 0.435294 0.630952
184 GEK 0.435185 0.727273
185 S8M 0.435185 0.727273
186 AF3 ADP 3PG 0.433333 0.73913
187 OMR 0.433333 0.734043
188 3NZ 0.432432 0.747126
189 AHZ 0.432203 0.723404
190 Y3J 0.431818 0.616279
191 7D7 0.430233 0.651163
192 7D5 0.430108 0.727273
193 ATP A A A 0.429825 0.767442
194 AR6 AR6 0.42735 0.758621
195 A5D 0.427184 0.709302
196 YLY 0.426357 0.755319
197 NAI 0.425 0.775281
198 4UW 0.425 0.73913
199 A2P 0.424242 0.764706
200 A3P 0.424242 0.776471
201 NAD IBO 0.424 0.744444
202 GTA 0.423729 0.741935
203 KH3 0.423729 0.652632
204 SO8 0.423077 0.712644
205 G3A 0.418803 0.766667
206 594 0.418605 0.833333
207 UPA 0.418033 0.795455
208 N0B 0.416667 0.763441
209 CNA 0.416 0.813953
210 G5P 0.415254 0.766667
211 AAT 0.415094 0.681319
212 UP5 0.413223 0.784091
213 OVE 0.412371 0.790698
214 2AM 0.410526 0.776471
215 NAD 0.409449 0.790698
216 T5A 0.408 0.763441
217 AP0 0.406504 0.747253
218 4TC 0.406504 0.786517
219 BT5 0.40625 0.755319
220 V3L 0.40566 0.77907
221 BS5 0.404762 0.83871
222 2A5 0.403846 0.781609
223 A4P 0.403226 0.747368
224 A3D 0.403101 0.781609
225 PPS 0.401869 0.894118
226 PAP 0.4 0.788235
227 NAJ PZO 0.4 0.747253
228 ATR 0.4 0.776471
229 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: 62
This union binding pocket(no: 1) in the query (biounit: 3c8z.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.01024 0.41479 None
2 5AE2 FAD 0.03386 0.41029 1.93237
3 5AE2 FYC 0.03386 0.41029 1.93237
4 1GPE FAD 0.01719 0.41005 1.93237
5 1H82 FAD 0.03365 0.40276 1.93237
6 3AFH GSU 0.00000008122 0.58871 2.41546
7 2GKS ADP 0.001891 0.42474 2.41546
8 1KQN NAD 0.000731 0.45883 2.50896
9 1D6H COA 0.02197 0.40339 2.58398
10 5V49 8WA 0.000008299 0.54731 2.657
11 2RAB NAD 0.04315 0.4029 2.89855
12 2H29 DND 0.0001485 0.48971 3.1746
13 3ITJ FAD 0.02154 0.40703 3.25444
14 1K4M NAD 0.00005904 0.49904 3.28639
15 3COW 52H 0.00001508 0.55124 3.32226
16 1R6U TYM 0.000007645 0.53357 3.38164
17 1R6T TYM 0.000001236 0.45386 3.38164
18 4NAT ADP 0.01656 0.42986 3.75
19 4NAT 2W5 0.004394 0.42986 3.75
20 1JZS MRC 0.000009679 0.51447 3.86473
21 1FEC FAD 0.02301 0.4049 3.86473
22 5BUK FAD 0.02507 0.40153 3.86473
23 3QWI CUE 0.01408 0.41063 4.07407
24 3QWI NAP 0.009346 0.40936 4.07407
25 4J75 TYM 0.0000004914 0.5921 4.15648
26 5LLT DND 0.000562 0.46249 4.22535
27 3HL4 CDC 0.0007233 0.44047 4.23729
28 4JD3 COA 0.01022 0.41799 4.24929
29 4JD3 PLM 0.02137 0.40395 4.24929
30 1V47 ADX 0.001154 0.43189 4.29799
31 2CYB TYR 0.0207 0.40833 4.33437
32 5BVA FAD 0.02571 0.40102 4.40098
33 2I0K FAD 0.009617 0.41223 4.58937
34 3B9Z CO2 0.01061 0.40516 4.63918
35 3E7S AT2 0.01577 0.42591 4.83092
36 1RL4 BL5 0.01783 0.42388 5.31915
37 1UY4 XYP XYP XYP XYP 0.01864 0.40177 5.51724
38 4A91 GLU 0.00002765 0.54702 5.7047
39 3ND6 ATP 0.01095 0.40628 5.84795
40 1N1D C2G 0.0007623 0.41936 6.20155
41 2V0C LEU LMS 0.00000001863 0.64374 6.28019
42 1JIL 485 0.00005856 0.48664 6.28019
43 4MAF ADX 0.0003991 0.43915 6.43564
44 1J09 GLU 0.0001313 0.47181 6.52174
45 1J09 ATP 0.0002819 0.45778 6.52174
46 1PFY MSP 0.00000001209 0.6547 7.00483
47 1N62 FAD 0.00974 0.41512 7.00483
48 4J56 FAD 0.02398 0.40244 7.01754
49 3FPF TNA 0.01973 0.40199 7.38255
50 3FPF MTA 0.01973 0.40199 7.38255
51 3VZS CAA 0.02312 0.41566 7.393
52 2Z9I GLY ALA THR VAL 0.0224 0.40889 7.40741
53 2X1L ADN 0.0000003502 0.61152 7.72947
54 2X1L MET 0.01258 0.41561 7.72947
55 1J78 VDY 0.01996 0.40304 7.72947
56 3ZIU LSS 0.0000000189 0.64348 8.21256
57 2PID YSA 0.0000001746 0.60949 10.1124
58 1NUS NMN 0.001516 0.45831 10.3175
59 1NUS APC 0.005511 0.42847 10.3175
60 2QTR NXX 0.00001974 0.53204 14.2857
61 3KFL ME8 0.0000008497 0.57719 15.2174
62 2X3F APC 0.000004233 0.55108 17.193
Pocket No.: 2; Query (leader) PDB : 3C8Z; Ligand: 5CA; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 3c8z.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y42 TYR 0.02376 0.4034 2.04082
2 3WLV AZA 0.02735 0.40024 2.24359
3 1YUM NCN 0.005517 0.40493 3.30579
4 2FR1 NDP 0.01343 0.4023 3.38164
5 5A5W GUO 0.0186 0.40318 5.13834
6 5JCJ 6JM 0.02709 0.40045 5.55556
7 1QJC PNS 0.01436 0.40324 14.557
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