Receptor
PDB id Resolution Class Description Source Keywords
1V26 2.5 Å EC: 6.2.1.3 CRYSTAL STRUCTURE OF TT0168 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS LIGASE STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE-SPECIFIC TWO-STEP CATALYSIS OF LONG CHAIN FATTY ACYL-COA SYNTHETASE DIMER J.BIOL.CHEM. V. 279 31717 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:3001;
B:3002;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
MYR AMP A:1001;
B:2001;
Valid;
Valid;
none;
none;
submit data
556.577 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V25 2.3 Å EC: 6.2.1.3 CRYSTAL STRUCTURE OF TT0168 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS LIGASE STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE-SPECIFIC TWO-STEP CATALYSIS OF LONG CHAIN FATTY ACYL-COA SYNTHETASE DIMER J.BIOL.CHEM. V. 279 31717 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1V25 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1V26 - MYR AMP n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1V25 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1V26 - MYR AMP n/a n/a
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 1V25 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1V26 - MYR AMP n/a n/a
3 6IHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 6IJB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR AMP; Similar ligands found: 306
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR AMP 1 1
2 1ZZ 0.795699 0.975
3 GAP 0.733333 0.864198
4 LPA AMP 0.718447 0.880952
5 DAL AMP 0.677083 0.898734
6 WAQ 0.676768 0.901235
7 ADP MG 0.666667 0.860759
8 OMR 0.657407 0.962963
9 5SV 0.653061 0.9375
10 TYR AMP 0.622642 0.843373
11 ATP MG 0.621053 0.860759
12 ADP PO3 0.621053 0.860759
13 ALF ADP 0.612245 0.8
14 ADP ALF 0.612245 0.8
15 ARG AMP 0.611111 0.827586
16 A 0.606742 0.814815
17 AMP 0.606742 0.814815
18 CA0 0.606383 0.841463
19 45A 0.604396 0.839506
20 ABM 0.604396 0.839506
21 KG4 0.6 0.841463
22 PRX 0.59375 0.8875
23 A12 0.591398 0.809524
24 AP2 0.591398 0.809524
25 VO4 ADP 0.59 0.829268
26 ADP VO4 0.59 0.829268
27 APC MG 0.587629 0.8625
28 A2D 0.586957 0.817073
29 5AL 0.585859 0.875
30 8LE 0.585859 0.843373
31 ADP 0.585106 0.817073
32 SON 0.578947 0.853659
33 8LQ 0.578431 0.876543
34 BA3 0.574468 0.817073
35 8LH 0.574257 0.876543
36 M33 0.572917 0.829268
37 LAQ 0.571429 0.858824
38 B4P 0.568421 0.817073
39 AP5 0.568421 0.817073
40 SRA 0.565217 0.776471
41 AT4 0.5625 0.788235
42 AN2 0.5625 0.807229
43 APC 0.561224 0.809524
44 ME8 0.560748 0.858824
45 SRP 0.558824 0.831325
46 8QN 0.557692 0.875
47 OOB 0.557692 0.851852
48 AU1 0.556701 0.797619
49 ADX 0.556701 0.744444
50 ADP BMA 0.556604 0.841463
51 RBY 0.555556 0.831325
52 ADV 0.555556 0.831325
53 4AD 0.552381 0.843373
54 PAJ 0.552381 0.835294
55 A A 0.551402 0.817073
56 ACP 0.55102 0.797619
57 HEJ 0.55102 0.817073
58 ATP 0.55102 0.817073
59 50T 0.55102 0.785714
60 00A 0.54717 0.811765
61 DLL 0.54717 0.851852
62 PTJ 0.546296 0.845238
63 TXA 0.546296 0.853659
64 AR6 0.545455 0.839506
65 APR 0.545455 0.839506
66 AQP 0.545455 0.817073
67 5FA 0.545455 0.817073
68 ANP 0.544554 0.797619
69 AHZ 0.54386 0.880952
70 9ZA 0.542857 0.833333
71 9ZD 0.542857 0.833333
72 OAD 0.542056 0.864198
73 AD9 0.54 0.797619
74 SAP 0.54 0.77907
75 AGS 0.54 0.77907
76 AR6 AR6 0.539823 0.8625
77 AMO 0.537736 0.831325
78 AMP NAD 0.53719 0.875
79 LAD 0.537037 0.857143
80 ATF 0.533981 0.788235
81 BT5 0.532787 0.829545
82 ATP A 0.531532 0.85
83 B5Y 0.531532 0.843373
84 ATP A A A 0.531532 0.85
85 T99 0.529412 0.788235
86 ACQ 0.529412 0.797619
87 TAT 0.529412 0.788235
88 3UK 0.527778 0.841463
89 9X8 0.527778 0.821429
90 AOC 0.526316 0.731707
91 YLB 0.525424 0.904762
92 PR8 0.522936 0.869048
93 B5V 0.522936 0.831325
94 9SN 0.522523 0.802326
95 AMP DBH 0.522124 0.819277
96 4UV 0.522124 0.821429
97 LMS 0.521277 0.725275
98 5AS 0.520408 0.741935
99 A22 0.518868 0.807229
100 MAP 0.518868 0.77907
101 AHX 0.518519 0.781609
102 3OD 0.518182 0.864198
103 BIS 0.518182 0.811765
104 NB8 0.518182 0.802326
105 B5M 0.517857 0.843373
106 YAP 0.517857 0.821429
107 AF3 ADP 3PG 0.516949 0.813953
108 6YZ 0.514286 0.797619
109 25A 0.514019 0.817073
110 OZV 0.514019 0.817073
111 7MD 0.513043 0.837209
112 4UU 0.513043 0.821429
113 YLP 0.512821 0.904762
114 7MC 0.512605 0.860465
115 NAD 0.512195 0.851852
116 HQG 0.509434 0.829268
117 A3R 0.509259 0.811765
118 A1R 0.509259 0.811765
119 4UW 0.508475 0.835294
120 NAQ 0.507812 0.86747
121 H1Q 0.504951 0.804878
122 FA5 0.504425 0.831325
123 A3D 0.504 0.864198
124 4TA 0.5 0.827586
125 XAH 0.5 0.816092
126 AYB 0.495935 0.894118
127 TAD 0.495726 0.793103
128 ADQ 0.495413 0.819277
129 IOT 0.491803 0.829545
130 NVA LMS 0.490909 0.774194
131 TSB 0.490741 0.73913
132 A5A 0.490566 0.747253
133 G5A 0.490385 0.705263
134 5CD 0.488889 0.716049
135 RAB 0.488636 0.728395
136 ADN 0.488636 0.728395
137 XYA 0.488636 0.728395
138 NAE 0.488372 0.865854
139 U A 0.488189 0.811765
140 NAJ PZO 0.488189 0.802326
141 YLC 0.487603 0.858824
142 25L 0.486726 0.807229
143 K15 0.486486 0.831325
144 NAJ PYZ 0.484615 0.766667
145 3DH 0.484211 0.753086
146 NAI 0.483333 0.790698
147 GTA 0.483051 0.795455
148 DQV 0.483051 0.829268
149 52H 0.481481 0.723404
150 VMS 0.481481 0.731183
151 54H 0.481481 0.731183
152 F2R 0.48 0.797753
153 FYA 0.477876 0.807229
154 JB6 0.477876 0.811765
155 9K8 0.477876 0.71875
156 5N5 0.477778 0.707317
157 Z5A 0.477273 0.8
158 53H 0.477064 0.723404
159 A G 0.47619 0.811765
160 G A A A 0.47619 0.802326
161 48N 0.475 0.845238
162 LEU LMS 0.473214 0.736842
163 EP4 0.473118 0.714286
164 A4D 0.472527 0.707317
165 U A G G 0.472441 0.811765
166 SSA 0.472222 0.705263
167 CNA 0.472 0.831325
168 DND 0.471074 0.853659
169 NXX 0.471074 0.853659
170 NSS 0.468468 0.723404
171 LSS 0.468468 0.726316
172 M2T 0.468085 0.717647
173 DTA 0.468085 0.722892
174 TYM 0.467213 0.831325
175 TXE 0.467213 0.811765
176 G3A 0.466102 0.781609
177 COD 0.464567 0.831461
178 BTX 0.464567 0.818182
179 T5A 0.464 0.797753
180 YLA 0.464 0.83908
181 8X1 0.463636 0.701031
182 5CA 0.463636 0.705263
183 MTA 0.463158 0.731707
184 G5P 0.462185 0.781609
185 GA7 0.462185 0.809524
186 COA PLM 0.462069 0.876405
187 PLM COA 0.462069 0.876405
188 DZD 0.460938 0.813953
189 PO4 PO4 A A A A PO4 0.460177 0.825
190 J7C 0.46 0.689655
191 TXD 0.459016 0.811765
192 6V0 0.459016 0.781609
193 NAX 0.459016 0.784091
194 UP5 0.459016 0.8
195 ZID 0.458647 0.841463
196 KH3 0.458333 0.821429
197 YLY 0.458015 0.916667
198 P5A 0.45614 0.747368
199 GSU 0.45614 0.741935
200 KAA 0.45614 0.736842
201 S4M 0.455446 0.770115
202 DSZ 0.455357 0.723404
203 649 0.455285 0.747368
204 6RE 0.454545 0.701149
205 7C5 0.453782 0.752941
206 NDC 0.453237 0.890244
207 139 0.452381 0.804598
208 4TC 0.451613 0.781609
209 UPA 0.451613 0.790698
210 AP0 0.451613 0.802326
211 A2P 0.45098 0.802469
212 A3P 0.45098 0.814815
213 AFH 0.45 0.772727
214 YSA 0.449153 0.705263
215 3AM 0.44898 0.780488
216 A U 0.448 0.821429
217 A4P 0.448 0.723404
218 5X8 0.447619 0.722892
219 A A A 0.447368 0.875
220 M24 0.44697 0.784091
221 SAM 0.444444 0.776471
222 7D5 0.443299 0.761905
223 U A C C 0.442748 0.811765
224 N01 0.442748 0.875
225 A C A C 0.442748 0.802326
226 0UM 0.442478 0.807229
227 NMN AMP PO4 0.44186 0.821429
228 6MZ 0.441176 0.804878
229 GJV 0.441176 0.712644
230 8PZ 0.440678 0.705263
231 AAT 0.440367 0.712644
232 SA8 0.439252 0.77381
233 PAP 0.439252 0.804878
234 ATR 0.439252 0.792683
235 P1H 0.438849 0.827586
236 NDE 0.438849 0.831325
237 FAD CNX 0.437909 0.821053
238 B1U 0.436975 0.686869
239 MAO 0.436893 0.761364
240 DSH 0.435644 0.729412
241 NEC 0.435644 0.707317
242 SAH 0.435185 0.746988
243 80F 0.435115 0.758242
244 4YB 0.434426 0.726316
245 SFG 0.433962 0.753086
246 5AD 0.433333 0.683544
247 SMM 0.432432 0.790698
248 S7M 0.432432 0.797619
249 A3N 0.431373 0.682353
250 V3L 0.431193 0.839506
251 J4G 0.431034 0.843373
252 ZAS 0.43 0.705882
253 2A5 0.429907 0.797619
254 EEM 0.427273 0.776471
255 7D3 0.427184 0.764706
256 N0B 0.426471 0.83908
257 ARU 0.426087 0.772727
258 DCC 0.425676 0.846154
259 MFK 0.425676 0.846154
260 UCC 0.425676 0.846154
261 MYA 0.425676 0.846154
262 ST9 0.425676 0.846154
263 5F9 0.425676 0.846154
264 MHZ 0.424528 0.761364
265 2AM 0.424242 0.771084
266 SAI 0.422018 0.738095
267 A3G 0.421569 0.714286
268 GEK 0.421053 0.761905
269 EAD 0.42029 0.804598
270 CO8 0.418919 0.846154
271 ADJ 0.418605 0.806818
272 6IA 0.418182 0.793103
273 IMO 0.417476 0.780488
274 UOQ 0.417219 0.846154
275 NHM 0.417219 0.846154
276 NHW 0.417219 0.846154
277 NAP 0.416058 0.841463
278 KOY 0.416 0.780488
279 A2R 0.415929 0.829268
280 6AD 0.414414 0.772727
281 PPS 0.414414 0.725275
282 62X 0.413793 0.790698
283 0ET 0.413333 0.846154
284 NVA 2AD 0.412844 0.783133
285 OVE 0.411765 0.744186
286 7D4 0.411215 0.764706
287 ITT 0.411215 0.771084
288 HYC 0.410959 0.855422
289 NA0 0.410072 0.853659
290 U A A U 0.410072 0.811765
291 WSA 0.409449 0.712766
292 VRT 0.409091 0.771084
293 NHD 0.409091 0.829268
294 COA FLC 0.408759 0.852273
295 A3T 0.407407 0.753086
296 8Q2 0.40625 0.683673
297 A U C C 0.405594 0.802326
298 MRS 0.405229 0.846154
299 CNV FAD 0.405229 0.78022
300 MRR 0.405229 0.846154
301 FB0 0.402778 0.844444
302 A7D 0.401869 0.73494
303 A3S 0.401869 0.722892
304 0T1 0.40146 0.842697
305 A5D 0.4 0.722892
306 N5A 0.4 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V25; Ligand: ANP; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 1v25.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5MST AMP 27.3567
2 1AMU AMP 38.6322
3 1AMU AMP 38.6322
4 3CW9 AMP 41.6667
Pocket No.: 2; Query (leader) PDB : 1V25; Ligand: ANP; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 1v25.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5MST AMP 27.3567
2 1AMU AMP 38.6322
3 1AMU AMP 38.6322
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