Receptor
PDB id Resolution Class Description Source Keywords
2ZYF 2.15 Å EC: 2.3.3.14 CRYSTAL STRUCTURE OF HOMOCITRATE SYNTHASE FROM THERMUS THERM COMPLEXED WITH MAGNESUIM ION AND ALPHA-KETOGLUTARATE THERMUS THERMOPHILUS TIM BARREL AMINO-ACID BIOSYNTHESIS LYSINE BIOSYNTHESIS TR
Ref.: MECHANISM OF SUBSTRATE RECOGNITION AND INSIGHT INTO INHIBITION OF HOMOCITRATE SYNTHASE FROM THERMUS THE J.BIOL.CHEM. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:383;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
MG A:384;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZYF 2.15 Å EC: 2.3.3.14 CRYSTAL STRUCTURE OF HOMOCITRATE SYNTHASE FROM THERMUS THERM COMPLEXED WITH MAGNESUIM ION AND ALPHA-KETOGLUTARATE THERMUS THERMOPHILUS TIM BARREL AMINO-ACID BIOSYNTHESIS LYSINE BIOSYNTHESIS TR
Ref.: MECHANISM OF SUBSTRATE RECOGNITION AND INSIGHT INTO INHIBITION OF HOMOCITRATE SYNTHASE FROM THERMUS THE J.BIOL.CHEM. 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
4 3MI3 Ki = 3.56 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZYF; Ligand: AKG; Similar sites found: 308
This union binding pocket(no: 1) in the query (biounit: 2zyf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.008474 0.40302 None
2 2ALG HP6 0.008474 0.40302 None
3 3DCM SAM 0.001175 0.43588 1.04167
4 1LC8 33P 0.002623 0.43208 1.37363
5 1QF5 GDP 0.01753 0.41794 1.57068
6 1QF5 RPL 0.01753 0.41794 1.57068
7 3GWT 066 0.00874 0.41553 1.69972
8 1RM4 NDP 0.03312 0.41226 1.78042
9 1I0Z OXM 0.007528 0.42382 1.8018
10 1RYI GOA 0.006511 0.4338 1.83246
11 3UH0 TSB 0.002283 0.42973 1.83246
12 2C7G FAD 0.03917 0.40696 1.83246
13 1RYI FAD 0.02923 0.40301 1.83246
14 2QLX RM4 0.003764 0.42307 1.85185
15 2PT9 2MH 0.01465 0.40938 1.86916
16 1OIK AKG 0.001058 0.40305 1.99336
17 2Q1A 2KT 0.0004638 0.45504 2.04778
18 2JFV FLC 0.002727 0.42241 2.06186
19 1RZM E4P 0.003951 0.42214 2.07101
20 1V7W NAG 0.000653 0.43429 2.09424
21 1V7W NDG 0.000653 0.43429 2.09424
22 1I2B USQ 0.01003 0.43349 2.09424
23 1I2B UPG 0.01003 0.43349 2.09424
24 1I2B NAD 0.01003 0.43349 2.09424
25 2YVF FAD 0.02755 0.41662 2.09424
26 2HGS ADP 0.008218 0.40525 2.09424
27 1Q3Q ANP 0.04255 0.40464 2.09424
28 2HGS GSH 0.004438 0.40433 2.09424
29 4CCO OGA 0.004808 0.40057 2.09424
30 1V35 NAI 0.0234 0.40732 2.12766
31 3I51 45C 0.0007503 0.4073 2.22222
32 1SQ5 PAU 0.001582 0.41963 2.27273
33 1OAA OAA 0.007783 0.43036 2.3166
34 2HV8 GTP 0.004839 0.41794 2.32558
35 2Q2V NAD 0.008097 0.41694 2.35294
36 1ME8 RVP 0.01152 0.44298 2.35602
37 1KOL NAD 0.006356 0.42728 2.35602
38 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.02012 0.40934 2.35602
39 3UXL CFI 0.02332 0.40738 2.35602
40 1YBH FAD 0.02193 0.40676 2.35602
41 2ZB3 NDP 0.01399 0.40433 2.35602
42 1DLJ NAI 0.0389 0.40369 2.35602
43 2YLD CMO 0.006656 0.40595 2.3622
44 4NM5 ADP 0.001047 0.4418 2.38727
45 3HZS M0E 0.0272 0.40441 2.39234
46 4P7X AKG 0.01234 0.4098 2.39726
47 2YBQ UP2 0.02439 0.40184 2.39726
48 1F5F DHT 0.002092 0.42167 2.43902
49 4M26 AKG 0.008236 0.41471 2.47253
50 3VPD ANP 0.001695 0.4314 2.4911
51 1E7S NAP 0.001897 0.44508 2.49221
52 4JP3 CIT 0.0008154 0.43054 2.51046
53 1SB8 UD2 0.011 0.43018 2.55682
54 1RKD RIB 0.007699 0.4191 2.589
55 1RKD ADP 0.007699 0.4191 2.589
56 2QDT I38 0.004376 0.4068 2.60223
57 1NOW IFG 0.0003217 0.43288 2.6178
58 3QO8 SSA 0.005321 0.40344 2.6178
59 3RFV NAI 0.01255 0.40503 2.62172
60 3QP6 HL6 0.005412 0.40095 2.64151
61 2ZJ3 G6P 0.002671 0.4215 2.66667
62 2CSN CKI 0.01052 0.40545 2.6936
63 3E5P PPI 0.01962 0.44013 2.69542
64 3CKJ CIT 0.01492 0.40051 2.73556
65 4KQI RBZ 0.01848 0.40164 2.80899
66 4KQI NIO 0.01848 0.40164 2.80899
67 1KDK DHT 0.00557 0.41216 2.82486
68 2Y0I AKG 0.0018 0.40063 2.84091
69 1GSA ADP 0.03097 0.40674 2.8481
70 1GSA GSH 0.0313 0.40168 2.8481
71 3P3N AKG 0.0007536 0.4461 2.86533
72 4B7E OGA 0.001299 0.4057 2.86533
73 2TPL HPP 0.0004465 0.46243 2.87958
74 2XVE FAD 0.02082 0.4229 2.87958
75 2J07 HDF 0.02122 0.41496 2.87958
76 2J07 FAD 0.02122 0.41496 2.87958
77 4AMV F6R 0.004388 0.40675 2.87958
78 3WBF NAP 0.007496 0.41579 2.95082
79 1XX4 BAM 0.0087 0.4208 3.06513
80 1U7Z PMT 0.004566 0.43003 3.09735
81 2XDQ MGX 0.003545 0.43955 3.14136
82 1D6H COA 0.01061 0.42438 3.14136
83 1TOI HCI 0.00503 0.4231 3.14136
84 3B96 FAD 0.009219 0.42131 3.14136
85 3ZGE ASP 0.0001064 0.41242 3.14136
86 4NES UDP 0.004065 0.41019 3.14136
87 1T0I FMN 0.007812 0.40083 3.14136
88 3BAZ NAP 0.003871 0.42352 3.3033
89 1G6O ADP 0.01082 0.40495 3.33333
90 3K56 IS3 0.003698 0.40744 3.38346
91 1LVL FAD 0.003952 0.44342 3.40314
92 2V6O FAD 0.01358 0.43745 3.40314
93 1QPB TPP 0.01119 0.40575 3.40314
94 1Q0H FOM 0.03378 0.40349 3.40314
95 4GYW UDP 0.0191 0.40218 3.40314
96 3MPI FAD 0.02297 0.40196 3.40314
97 1QPB PYM 0.01426 0.40134 3.40314
98 1Q0H NDP 0.04139 0.401 3.40314
99 3RHZ UDP 0.007338 0.40192 3.53982
100 1R6D NAD 0.02331 0.41602 3.56083
101 1R6D DAU 0.03983 0.40462 3.56083
102 1C0I BE2 0.0307 0.40537 3.58127
103 1C0I FAD 0.0307 0.40537 3.58127
104 1O68 KIV 0.001814 0.40536 3.63636
105 2YPO PHE 0.003503 0.4311 3.66492
106 3GTD MLI 0.002936 0.41481 3.66492
107 3F3E LEU 0.02594 0.40165 3.66492
108 2Y7P SAL 0.003285 0.40711 3.66972
109 1FP2 HMO 0.0007325 0.43744 3.69318
110 1DR1 HBI 0.008787 0.42222 3.7037
111 1DR1 NAP 0.008787 0.42222 3.7037
112 1XHL NDP 0.02121 0.40023 3.7037
113 2R14 TXD 0.01268 0.40863 3.71353
114 2WQP WQP 0.0007468 0.45483 3.72493
115 3S7O LBV 0.003936 0.43027 3.79009
116 2B82 ADN 0.005798 0.40972 3.79147
117 2G86 UMP 0.006281 0.43884 3.79747
118 1TDF FAD 0.02868 0.40749 3.79747
119 3PVT 3HC 0.008156 0.42363 3.85852
120 1I7L ATP 0.006187 0.41194 3.8835
121 1XLI GLT 0.001993 0.44545 3.9267
122 3HPF GAE 0.008489 0.42073 3.9267
123 3PC3 P1T 0.003257 0.41989 3.9267
124 4KCF AKM 0.00466 0.41701 3.9267
125 3DNT ATP 0.009101 0.40504 3.9267
126 4G87 UD1 0.0364 0.40241 3.9267
127 1I9G SAM 0.01894 0.41482 3.92857
128 2YC5 6BC 0.007952 0.42196 3.94737
129 3W54 RNB 0.00404 0.40593 3.95137
130 3L0E G58 0.005952 0.41722 3.95257
131 3TXO 07U 0.000585 0.43879 3.96601
132 3U5S FAD 0.00385 0.41694 3.96825
133 1ULE GLA GAL NAG 0.008791 0.41334 4
134 1QY1 PRZ 0.002523 0.42439 4.02299
135 1Y9Q MED 0.003183 0.41956 4.16667
136 3WD1 ST7 0.012 0.422 4.18848
137 3FC2 IBI 0.008871 0.414 4.18848
138 3DAG FEG 0.00825 0.40985 4.18994
139 2XD9 XD9 0.02987 0.44023 4.19162
140 3LZW NAP 0.02217 0.41972 4.21687
141 3BY8 MLT 0.007495 0.40985 4.22535
142 1X1T NAD 0.03345 0.41781 4.23077
143 3M0J OAF 0.005607 0.42374 4.23453
144 1Y75 NAG 0.001219 0.41821 4.23729
145 2Q1S NAI 0.0335 0.40205 4.24403
146 2FFC U5P 0.007627 0.40125 4.24929
147 5CG1 NAD BBN 0.008529 0.41342 4.2623
148 1FP1 HCC 0.001423 0.43047 4.30108
149 3B20 NAD 0.01159 0.40371 4.42478
150 4R33 SAH 0.002628 0.44154 4.45026
151 4R33 TRP 0.002628 0.44154 4.45026
152 2ZWS PLM 0.01144 0.43179 4.45026
153 3FC4 EDO 0.03019 0.41086 4.45026
154 3T31 DCQ 0.04502 0.40478 4.45026
155 3T31 FAD 0.04224 0.40478 4.45026
156 4N02 FNR 0.02167 0.41676 4.48179
157 1I36 NAP 0.002565 0.42765 4.54545
158 1VQ2 DDN 0.004878 0.40704 4.66321
159 1H82 GZZ 0.006164 0.44671 4.71204
160 1H82 FAD 0.005543 0.44671 4.71204
161 1RYD NDP 0.006067 0.42923 4.71204
162 3AHC TPP 0.004625 0.42599 4.71204
163 4G1V FAD 0.006286 0.41765 4.71204
164 2PTZ PAH 0.003589 0.4102 4.71204
165 1BGQ RDC 0.003624 0.42622 4.88889
166 3D3W NAP 0.006308 0.42156 4.91803
167 1PR9 NAP 0.008855 0.41768 4.91803
168 2XK9 XK9 0.006619 0.42428 4.96894
169 4NTD FAD 0.02807 0.40109 4.97382
170 2VQ5 HBA 0.0001922 0.42235 4.97512
171 1OTH PAO 0.009837 0.41455 4.98442
172 3TA2 AKG 0.005045 0.42305 5.08475
173 1QO0 BMD 0.006284 0.40701 5.10204
174 1NU4 MLA 0.03047 0.40909 5.15464
175 1H6C SIN 0.005254 0.43404 5.2356
176 2YYJ 4HP 0.04721 0.41459 5.2356
177 2YYJ FAD 0.04721 0.41459 5.2356
178 2YB9 HA0 0.01008 0.41164 5.2356
179 1H6C NDP 0.01715 0.40954 5.2356
180 4F4S EFO 0.003458 0.40623 5.26316
181 2G36 TRP 0.001042 0.40735 5.29412
182 2R40 20E 0.003762 0.42246 5.32319
183 1EDO NAP 0.01742 0.4301 5.32787
184 1DSS NAD 0.00564 0.41672 5.40541
185 1NXJ TLA 0.002558 0.41712 5.46448
186 1FIQ MTE 0.004678 0.42578 5.47945
187 1FIQ SAL 0.005373 0.42578 5.47945
188 3KJI ADP 0.004019 0.40826 5.51181
189 4CMF PXG 0.04045 0.40291 5.59006
190 1TIW FAD 0.00721 0.427 5.64784
191 1TIW TFB 0.00721 0.427 5.64784
192 3Q3C NAD 0.04379 0.40272 5.68562
193 2BLE 5GP 0.02983 0.41438 5.72207
194 3H22 B53 0.0009571 0.42511 5.72391
195 1OLS TDP 0.001021 0.47047 5.75916
196 2BJK NAD 0.01619 0.4229 5.75916
197 2GJ3 FAD 0.003126 0.42241 5.83333
198 1C1L GAL BGC 0.001075 0.44708 5.83942
199 4PLG OXM 0.023 0.40394 5.98802
200 4PLG NAI 0.023 0.40394 5.98802
201 1VDC FAD 0.02702 0.40944 6.00601
202 1Q6O LG6 0.0009532 0.43293 6.01852
203 3CXO 1N5 0.0009706 0.4561 6.02094
204 2ZX7 ZX7 0.009891 0.41262 6.02094
205 1TUV VK3 0.002702 0.44521 6.14035
206 1HFS L04 0.005968 0.42383 6.25
207 1KC7 PPR 0.0003047 0.40992 6.28272
208 3NYQ MCA 0.01601 0.40548 6.28272
209 1G0N PHH 0.0265 0.40491 6.28272
210 1G0N NDP 0.02919 0.40033 6.28272
211 2F59 INI 0.00696 0.40285 6.36943
212 4PO2 ASN ARG LEU LEU LEU THR GLY 0.001855 0.43167 6.38298
213 1E2S CSN 0.001396 0.42401 6.5445
214 1Q11 TYE 0.002821 0.40971 6.72043
215 1AUX AGS 0.0001789 0.46411 6.75241
216 1Z44 NPO 0.03425 0.40636 6.80473
217 3ZPG 5GP 0.009718 0.41848 6.80628
218 1LL2 UPG 0.006347 0.40812 6.90691
219 3TKA CTN 0.02373 0.41434 6.91643
220 1KYV RBF 0.004271 0.40933 6.91824
221 4RJK PYR 0.007031 0.41781 7.06806
222 3I28 34N 0.03813 0.40188 7.06806
223 1YOE RIB 0.007204 0.41652 7.14286
224 1II5 GLU 0.001128 0.40671 7.29614
225 1RBO CAP 0.03289 0.43524 7.31707
226 1KBI PYR 0.001766 0.43924 7.32984
227 1KBI FMN 0.001766 0.43924 7.32984
228 1ZK7 FAD 0.008128 0.43129 7.32984
229 1EZV SMA 0.008531 0.41069 7.32984
230 1EP2 ORO 0.008481 0.41963 7.3955
231 2O66 FLC 0.002681 0.41642 7.40741
232 3CQD ATP 0.01261 0.41537 7.44337
233 2NX1 PEP 0.003488 0.42838 7.49064
234 3MAG 3MA 0.03153 0.40056 7.49186
235 2PUL ACP 0.004913 0.40481 7.59162
236 3DDN HPV 0.001554 0.40119 7.59162
237 2OWZ F6P 0.02993 0.40078 7.59162
238 1WGC SIA GAL BGC 0.01714 0.41402 7.60234
239 1WUR 8DG 0.003617 0.41982 7.72727
240 3O7B SAH 0.00132 0.43178 7.78689
241 2ZJ5 ADP 0.001141 0.43159 7.8534
242 2VBQ BSJ 0.01379 0.41051 7.87879
243 4NE2 SH2 0.00516 0.43009 8.38323
244 4NE2 ADP 0.0147 0.40821 8.38323
245 1H8G CHT 0.00465 0.45251 8.42105
246 1OMZ UD2 0.01815 0.41398 8.53242
247 4OJ8 AKG 0.004132 0.41385 8.53242
248 4OJ8 2TQ 0.005063 0.41385 8.53242
249 1V2X SAM 0.007252 0.40399 8.76289
250 1A5Z OXM 0.003652 0.43091 8.77743
251 2HJ3 FAD 0.0006391 0.44858 8.8
252 1SGJ OAA 0.005081 0.40786 8.80282
253 2V5E SCR 0.00392 0.44635 8.91089
254 1YRX FMN 0.0004508 0.40113 9.09091
255 4HA6 FAD 0.01116 0.42339 9.1623
256 1RQH PYR 0.001044 0.41058 9.1623
257 2EWM NAD 0.001126 0.45336 9.23695
258 1NN5 2DT 0.002441 0.43774 9.30233
259 1NN5 ANP 0.002441 0.43774 9.30233
260 3S9K CIT 0.0003631 0.52768 9.32203
261 4NAT 2W5 0.01486 0.41226 9.375
262 3H86 AP5 0.03252 0.40463 9.375
263 1X92 M7P 0.001107 0.42539 9.54774
264 1R6W 164 0.003867 0.40892 9.62733
265 4M5P MLA 0.001691 0.46472 9.94764
266 1H0C AOA 0.003968 0.42206 9.94764
267 4M5P 23W 0.01087 0.40908 9.94764
268 4MZ7 DGT 0.002628 0.43638 10.2094
269 3WE0 FAD 0.02453 0.40812 10.2094
270 2AE2 NAP 0.01095 0.42101 10.3846
271 2AE2 PTO 0.01095 0.42101 10.3846
272 1SS4 CIT 0.01505 0.41678 10.4575
273 1SS4 GSH 0.03626 0.41253 10.4575
274 4M51 BEZ 0.003253 0.43322 10.4712
275 4RNX FMN 0.003115 0.41976 10.5
276 4U9W COA 0.007097 0.40345 10.628
277 1SR9 KIV 0.0000008733 0.56628 10.733
278 4LSJ LSJ 0.006496 0.40771 10.8527
279 4F8L GAL 0.03332 0.40701 10.9948
280 4I71 AGV 0.005943 0.4056 11.2121
281 4LNL 2BO 0.004117 0.40784 11.4114
282 4LNL 2BK 0.004117 0.40784 11.4114
283 4LNL PLG 0.004268 0.40499 11.4114
284 2VAR ANP 0.009181 0.4016 11.5016
285 2VAR KDG 0.004783 0.40071 11.5016
286 3ULK NDP 0.008194 0.4053 11.5183
287 1MQ0 BRD 0.005669 0.40016 12.1429
288 4F2Q QUS 0.005154 0.40178 12.4031
289 2B4Q NAP 0.001723 0.44413 12.6812
290 3DDC GNP 0.01217 0.40282 12.8834
291 1UWZ THU 0.002575 0.4159 13.2353
292 1NVM OXL 0.0000003511 0.63996 13.6232
293 4B8V NDG NAG NAG NAG 0.002987 0.42972 14.0351
294 2GDZ NAD 0.001733 0.44403 14.2322
295 1UO5 PIH 0.03145 0.40836 14.7059
296 3K3K A8S 0.005535 0.40873 15.6398
297 4JN6 OXL 0.000000856 0.50416 15.6863
298 1EYE PMM 0.0002274 0.42683 17.1429
299 1TU3 GNP 0.01215 0.40285 18.9873
300 1V1A KDG 0.005822 0.40875 19.4175
301 1BTN I3P 0.006035 0.44648 21.6981
302 1H2M OGA 0.0006961 0.40579 23.0769
303 3U6W KIV 0.000001274 0.6038 26.9634
304 1H2K OGA 0.0007398 0.40459 29.2683
305 4UBP HAE 0.006454 0.40694 34.6535
306 3BLI ACO 0.00001286 0.56667 44.2136
307 3BLI PYR 0.000000518 0.53532 44.2136
308 2XUM OGA 0.0005172 0.40984 45
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