Receptor
PDB id Resolution Class Description Source Keywords
4GO7 2 Å EC: 2.7.2.4 THE REGULATORY SUBUNIT OF ASPARTATE KINASE IN COMPLEX WITH T FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS TRANSFERASE
Ref.: STRUCTURAL VIEW OF THE REGULATORY SUBUNIT OF ASPART KINASE FROM MYCOBACTERIUM TUBERCULOSIS. PROTEIN CELL V. 2 745 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THR X:201;
Valid;
none;
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119.119 C4 H9 N O3 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GO7 2 Å EC: 2.7.2.4 THE REGULATORY SUBUNIT OF ASPARTATE KINASE IN COMPLEX WITH T FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS TRANSFERASE
Ref.: STRUCTURAL VIEW OF THE REGULATORY SUBUNIT OF ASPART KINASE FROM MYCOBACTERIUM TUBERCULOSIS. PROTEIN CELL V. 2 745 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4GO7 - THR C4 H9 N O3 C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4GO7 - THR C4 H9 N O3 C[C@H]([C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GO7 - THR C4 H9 N O3 C[C@H]([C@....
2 2DT9 - THR C4 H9 N O3 C[C@H]([C@....
3 2DTJ - THR C4 H9 N O3 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 THR 1 1
2 VAL 0.65 0.714286
3 DAL 0.578947 0.789474
4 ALA 0.578947 0.789474
5 VAH 0.541667 0.76
6 ILE 0.541667 0.6
7 HGY 0.526316 0.625
8 AHB 0.5 0.6
9 ABA 0.434783 0.625
10 DBB 0.434783 0.625
11 LFC 0.407407 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GO7; Ligand: THR; Similar sites found: 292
This union binding pocket(no: 1) in the query (biounit: 4go7.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0008465 0.49455 None
2 3S9K CIT 0.0007284 0.49132 None
3 1H8G CHT 0.001275 0.48508 None
4 3QDY A2G GAL 0.001168 0.45654 None
5 1GXU 2HP 0.005147 0.43129 None
6 3UEC ALA ARG TPO LYS 0.003243 0.42864 None
7 3QDT A2G GAL 0.006314 0.42257 None
8 3TA2 AKG 0.004424 0.42064 None
9 1GS5 NLG 0.008767 0.41343 None
10 1GS5 ANP 0.008767 0.41343 None
11 3QDY CBS 0.007398 0.41268 None
12 4DN8 BMA 0.00837 0.40428 None
13 1NU4 MLA 0.03234 0.40234 None
14 3R51 MMA 0.006663 0.42897 0.625
15 2X61 NGA GAL SIA 0.02412 0.41349 1.5
16 2X61 CH 0.00955 0.41188 1.5
17 2Q2V NAD 0.01447 0.40203 1.5
18 3F81 STT 0.0001048 0.51618 1.63934
19 3GE7 AFQ 0.001076 0.45133 2
20 1XX4 BAM 0.004502 0.43722 2
21 1WVG CXY 0.001836 0.42656 2
22 1P9P SAH 0.002315 0.42257 2
23 3DNT ATP 0.004993 0.41103 2
24 3QP6 HL6 0.003396 0.40393 2
25 3QV9 QV7 0.007383 0.401 2
26 3ZLM ANP 0.001117 0.42913 2.12766
27 2ALG DAO 0.001912 0.42402 2.17391
28 2ALG HP6 0.001912 0.42402 2.17391
29 3TCT 3MI 0.02691 0.40863 2.3622
30 1G8S MET 0.00009029 0.48846 2.5
31 2HW1 ANP 0.000589 0.44412 2.5
32 1EDO NAP 0.009831 0.43738 2.5
33 3B96 FAD 0.004013 0.43218 2.5
34 1X1T NAD 0.021 0.42344 2.5
35 2CWH PYC 0.01561 0.42084 2.5
36 2CWH NDP 0.01257 0.42084 2.5
37 3WJP ANP 0.002508 0.4155 2.5
38 1LTH NAD 0.01983 0.41453 2.5
39 1X54 4AD 0.004741 0.41354 2.5
40 4M37 SAH 0.003232 0.41318 2.5
41 1DLJ UGA 0.02264 0.41052 2.5
42 3LRE ADP 0.0199 0.40441 2.5
43 2R40 EPH 0.01234 0.40428 2.5
44 3OIG NAD 0.04311 0.40335 2.5
45 1UOU CMU 0.004024 0.40113 2.5
46 3BL6 FMC 0.006095 0.40052 2.5
47 4AG5 ADP 0.01905 0.4003 2.5
48 2QXX TTP 0.0095 0.41422 2.63158
49 1M5B BN1 0.006134 0.44007 3
50 4FR3 LYS ARG ARG LYS SEP VAL 0.01342 0.43179 3
51 4FR3 0V4 0.01837 0.42555 3
52 1FDJ 13P 0.0001258 0.42398 3
53 2E2R 2OH 0.008983 0.41413 3
54 4NTD FAD 0.01582 0.40793 3
55 2WR8 SAH 0.01344 0.40788 3
56 2YC5 6BC 0.0138 0.40739 3
57 2Z9V PXM 0.004706 0.40359 3
58 4A3R CIT 0.01836 0.40216 3
59 2VAR ANP 0.007279 0.40116 3
60 3ZOD HQE 0.008321 0.40668 3.14136
61 3ZOD FMN 0.008321 0.40668 3.14136
62 2V7T SAH 0.009477 0.44665 3.34448
63 1Z45 NAD 0.0007893 0.45272 3.5
64 2J5V PCA 0.003226 0.43596 3.5
65 3LTW HLZ 0.002264 0.42861 3.5
66 9LDB NAD 0.007319 0.41428 3.5
67 9LDT NAD 0.00892 0.41072 3.5
68 3MD0 GDP 0.003535 0.40328 3.5
69 2H8Z 8CM 0.01407 0.40005 3.5
70 2H8Z FMN 0.01407 0.40005 3.5
71 1WGC SIA GAL BGC 0.003907 0.4491 3.50877
72 2ZWS PLM 0.002956 0.46564 3.56037
73 2DDH FAD 0.009476 0.41202 3.78215
74 1RP0 AHZ 0.005806 0.4478 4
75 4KQI RBZ 0.003079 0.4298 4
76 4KQI NIO 0.003079 0.4298 4
77 1G0N NDP 0.007986 0.42057 4
78 2NCD ADP 0.002623 0.41956 4
79 1G0N PHH 0.01085 0.41781 4
80 1UXG FUM 0.01002 0.41638 4
81 1UXG NAD 0.01002 0.41638 4
82 1IM8 SAI 0.003058 0.41599 4
83 1WVC CTP 0.04292 0.41396 4
84 2QCX PF1 0.004149 0.41134 4
85 1R37 NAD 0.01112 0.41025 4
86 2BLE 5GP 0.03245 0.40896 4
87 3WBF API 0.01151 0.4085 4
88 1UKW FAD 0.01814 0.40443 4
89 1REO FAD 0.02029 0.40427 4
90 4W6Z 8ID 0.01824 0.40228 4
91 3EE4 MYR 0.004111 0.41094 4.02477
92 2AMV BIN 0.01464 0.41888 4.15677
93 1B8U OAA 0.002287 0.43644 4.25532
94 1TUV VK3 0.002853 0.44681 4.38596
95 3VPD ANP 0.0002569 0.45827 4.5
96 1I7L ATP 0.0006911 0.44521 4.5
97 2XDQ MGX 0.003899 0.44025 4.5
98 3T31 FAD 0.01601 0.42009 4.5
99 3T31 DCQ 0.01812 0.41907 4.5
100 1LVL FAD 0.01144 0.41862 4.5
101 4FDV 0UK 0.006174 0.41857 4.5
102 2GQR ADP 0.006082 0.41827 4.5
103 3MCT SAH 0.003664 0.4129 4.5
104 4B9E FAH 0.008293 0.41047 4.5
105 1JQI FAD 0.01436 0.40772 4.5
106 1T8U A3P 0.004903 0.4061 4.5
107 1S2D ADE 0.003113 0.40536 4.5
108 1T8U UAP SGN IDS SGN 0.04203 0.40351 4.5
109 2XD9 XD9 0.01182 0.45627 4.79042
110 2AQJ FAD 0.009018 0.43399 5
111 2AQJ TRP 0.008705 0.43399 5
112 1ZGA SAH 0.0006076 0.43226 5
113 1GJW GLC 0.004188 0.42369 5
114 3FS8 ACO 0.02405 0.42284 5
115 3FS8 TDR 0.02223 0.42284 5
116 2YBQ UP2 0.008108 0.4182 5
117 2AG8 NAP 0.003123 0.41563 5
118 4K5S FAD 0.008427 0.41415 5
119 4K5S PM0 0.01902 0.41311 5
120 3Q9T FAY 0.01221 0.41274 5
121 2OHV NHL 0.00115 0.4107 5
122 2BGM NAJ 0.03152 0.40826 5
123 1Q6O LG6 0.00312 0.4076 5
124 1WNG SAH 0.006983 0.40009 5
125 1XX6 ADP 0.001833 0.40897 5.2356
126 1ULE GLA GAL NAG 0.009421 0.41449 5.33333
127 2P8O BVA 0.004462 0.40377 5.34351
128 1QO0 BMD 0.0009245 0.44525 5.5
129 1PEA ACM 0.002111 0.44464 5.5
130 4RJK PYR 0.002131 0.44444 5.5
131 1W3R PYR 0.003613 0.43382 5.5
132 1OAA OAA 0.008256 0.42475 5.5
133 1PR9 NAP 0.005553 0.4217 5.5
134 1V35 NAI 0.009292 0.4207 5.5
135 3BS8 PMP 0.001265 0.41765 5.5
136 1VJO PLP 0.001738 0.41732 5.5
137 3D3W NAP 0.009454 0.40968 5.5
138 3JQ3 ADP 0.002749 0.40241 5.5
139 4AF0 MOA 0.00899 0.40239 5.5
140 4F8L GAL 0.009765 0.43797 5.51724
141 1BTN I3P 0.003263 0.47013 5.66038
142 1V2X SAM 0.00362 0.41125 5.6701
143 4P3H 25G 0.022 0.40715 5.69948
144 1SS4 GSH 0.001775 0.4852 5.88235
145 1SB8 NAD 0.002267 0.45268 6
146 2Q8H TF4 0.002342 0.45095 6
147 1SB8 UD2 0.008927 0.42988 6
148 2C31 TZD 0.0191 0.42588 6
149 2C31 ADP 0.01858 0.42588 6
150 3FC2 IBI 0.004016 0.42372 6
151 4N4J HG1 0.009389 0.41907 6
152 1PL6 572 0.007131 0.41717 6
153 1PL6 NAD 0.003204 0.41699 6
154 4PLG NAI 0.01001 0.41539 6
155 4PLG OXM 0.01001 0.41539 6
156 2D0V PQQ 0.004148 0.40894 6
157 4PO2 ASN ARG LEU LEU LEU THR GLY 0.008148 0.4041 6
158 3I28 34N 0.03382 0.40055 6
159 1O9U ADZ 0.004316 0.43035 6.5
160 1F8F NAD 0.01151 0.42647 6.5
161 1Q3Q ANP 0.01558 0.422 6.5
162 3C1O NAP 0.006642 0.40766 6.5
163 1CKM GTP 0.003236 0.40476 6.5
164 1GVF PGH 0.00126 0.40158 6.5
165 1C1L GAL BGC 0.009071 0.40873 6.56934
166 2A0S BIO 0.003523 0.41789 6.66667
167 3GD8 GOL 0.01322 0.40715 6.72646
168 2NS1 ADP 0.01769 0.40124 6.89655
169 1MDZ PLP 0.001687 0.44191 7
170 1MDZ DCS 0.001818 0.44187 7
171 3LZW FAD 0.004581 0.43082 7
172 2C7G FAD 0.01273 0.42522 7
173 2C7G ODP 0.01483 0.42156 7
174 1NN5 ANP 0.006417 0.41535 7
175 1NN5 2DT 0.006417 0.41535 7
176 1FP1 SAH 0.002917 0.40872 7
177 3CQD ATP 0.01585 0.40692 7
178 2ZJ3 G6P 0.005181 0.40517 7
179 4B8V NDG NAG NAG NAG 0.009746 0.40389 7
180 4GK9 MAN BMA MAN MAN MAN 0.01588 0.4033 7
181 4TSK TLA 0.006056 0.40251 7
182 3LZW NAP 0.04675 0.40113 7
183 4A6D SAM 0.006644 0.40094 7
184 1QPB TPP 0.01212 0.40004 7
185 2YLD CMO 0.008825 0.40329 7.08661
186 3A2Q ACA ACA 0.002572 0.413 7.09939
187 2GDZ NAD 0.002238 0.43415 7.11611
188 2Q37 3AL 0.0006889 0.4435 7.18232
189 1ITZ TPP 0.0007929 0.44284 7.5
190 4GYW UDP 0.002334 0.43608 7.5
191 2EWM NAD 0.005793 0.41847 7.5
192 1KTC NGA 0.003943 0.40666 7.5
193 1ECC PCP 0.008195 0.40244 7.5
194 1W6F ISZ 0.0146 0.4013 7.55396
195 1CR1 TTP 0.03654 0.41126 7.77027
196 2F01 BTQ 0.01085 0.43361 7.87402
197 2F01 BTN 0.01085 0.43361 7.87402
198 3R35 4CO 0.006305 0.41695 7.94702
199 4U9W COA 0.0004072 0.44723 8
200 3T1A 5MA 0.0004446 0.44464 8
201 1TIW FAD 0.00767 0.42132 8
202 1TIW TFB 0.00767 0.42132 8
203 2WIC GNP 0.004053 0.41546 8
204 2PT9 2MH 0.01645 0.40311 8
205 2PT9 S4M 0.009392 0.40311 8
206 2WGC SIA GAL BGC 0.002078 0.4738 8.18713
207 3BY8 MLT 0.001137 0.44889 8.4507
208 4M51 BEZ 0.004032 0.4316 8.5
209 1RZM E4P 0.003343 0.42805 8.5
210 1DJ9 KAM 0.003961 0.41667 8.5
211 1TUF AZ1 0.007782 0.4049 8.5
212 1XE7 GUN 0.009296 0.42196 9
213 1C4U IH1 0.001857 0.42159 9
214 2V6O FAD 0.02738 0.41919 9
215 2YVF FAD 0.0441 0.4035 9
216 2YVF NAD 0.04544 0.4035 9
217 1H2B NAJ 0.01572 0.40284 9
218 3GJB AKG 0.004229 0.40028 9
219 2IZ1 ATR 0.0005576 0.45465 9.5
220 3OND NAD 0.01931 0.41204 9.5
221 3OND ADN 0.01931 0.41204 9.5
222 3PC3 P1T 0.00548 0.40602 9.5
223 1ZK7 FAD 0.02623 0.40462 9.5
224 2VKL MLT 0.03408 0.40117 9.5
225 1XPJ TLA 0.01049 0.41198 9.52381
226 1T57 FMN 0.002559 0.42086 9.70874
227 2HMT NAI 0.006453 0.43287 9.72222
228 4M5P MLA 0.0006979 0.48699 10
229 3TO7 COA 0.0005776 0.46892 10
230 3E5P PPI 0.003476 0.45696 10
231 3U4C NDP 0.001327 0.44202 10
232 3O03 NAP 0.007757 0.43552 10
233 1DXY NAD 0.007475 0.40856 10
234 1U6R IOM 0.03284 0.40121 10
235 1MVN FMN 0.01763 0.40593 10.0478
236 4EKV BTN 0.01261 0.40684 10.0629
237 4R3L COA 0.004327 0.40325 10.4046
238 4N7C AEF 0.003199 0.4289 10.5
239 3DAG FEG 0.005467 0.41259 10.5
240 2FFC U5P 0.00508 0.4036 10.5
241 1NJJ GET 0.01973 0.40356 10.5
242 3BAZ NAP 0.01112 0.40015 10.5
243 2XBP ATP 0.008426 0.42656 10.6195
244 2BNE U5P 0.01831 0.40061 10.7884
245 1VDC FAD 0.005842 0.43476 11
246 1LCP PLU 0.003795 0.41898 11
247 2H6B 3C4 0.04397 0.40042 11
248 1RM4 NDP 0.03686 0.40645 11.5
249 3TKA CTN 0.0006684 0.50998 12
250 4CS4 AXZ 0.0009394 0.46542 12
251 4CS4 ANP 0.0007723 0.46239 12
252 3W2W ATP 0.0009768 0.42187 12
253 3NBK PNS 0.01359 0.40433 12.4294
254 1YGC 905 0.003731 0.41074 12.6984
255 1DSS NAD 0.00703 0.40819 13
256 1Y52 BTN 0.002602 0.44439 13.4921
257 1B66 BIO 0.008057 0.40353 13.5714
258 1TOI HCI 0.002854 0.42842 14
259 3K3K A8S 0.001411 0.42724 14
260 3BRE C2E 0.002448 0.42716 14
261 1B9I PXG 0.002095 0.42605 14
262 3TN7 NJP 0.003965 0.42527 14
263 2HGZ PBF 0.0003965 0.45667 14.5
264 2Q1S NAI 0.01741 0.41072 14.5
265 1SNY NAP 0.008857 0.40557 14.5
266 1FIQ MTE 0.01362 0.40188 14.5
267 1FIQ SAL 0.01556 0.40188 14.5
268 1V7R CIT 0.01266 0.42317 14.5161
269 3GTD MLI 0.001395 0.43087 15
270 4KXV TDP DX5 0.008601 0.41921 15
271 4AAW R84 0.03201 0.40237 15
272 3PVT 3HC 0.0062 0.42419 15.444
273 1ZK4 NAP 0.02767 0.42102 15.5
274 1ZK4 AC0 0.02767 0.42102 15.5
275 4GQB 0XU 0.03043 0.40625 15.5
276 1D6H COA 0.01843 0.40965 16
277 2IMP NAI 0.02496 0.4231 16.5
278 1Z44 NPO 0.04695 0.40126 16.5
279 1VQ2 DDN 0.002372 0.41435 17.5
280 2VBQ BSJ 0.003857 0.42949 18.1818
281 2IXB A2G 0.005008 0.42918 18.5
282 2IXB NAD 0.003187 0.42918 18.5
283 1RYI GOA 0.01213 0.41752 20
284 1TDF NAP 0.04066 0.41018 20
285 1RYI FAD 0.01805 0.40829 20
286 1TDF FAD 0.03452 0.40015 20
287 1N62 FAD 0.02624 0.41427 22
288 4AT0 FAD 0.01323 0.41925 22.5
289 1OLS TDP 0.0318 0.40015 22.5
290 3P0F BAU 0.002359 0.41225 23.5
291 3RF4 FUN 0.002547 0.41422 26.7241
292 3ZZS TRP 0.01126 0.41112 44.6154
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