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 (2D)
Ligand no: 1; Ligand: MYR AMP; Similar ligands found: 322
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 ADP BEF 0.666667 0.860759
9 OMR 0.657407 0.962963
10 5SV 0.653061 0.9375
11 AMP MG 0.636364 0.848101
12 ATP MG 0.621053 0.860759
13 ADP PO3 0.621053 0.860759
14 BEF ADP 0.614583 0.839506
15 ALF ADP 0.612245 0.8
16 ANP MG 0.612245 0.829268
17 ARG AMP 0.611111 0.827586
18 AMP 0.606742 0.814815
19 A 0.606742 0.814815
20 CA0 0.606383 0.841463
21 ABM 0.604396 0.839506
22 45A 0.604396 0.839506
23 KG4 0.6 0.841463
24 VO4 ADP 0.59596 0.819277
25 QA7 0.594059 0.865854
26 PRX 0.59375 0.8875
27 A12 0.591398 0.809524
28 AP2 0.591398 0.809524
29 APC MG 0.587629 0.8625
30 A2D 0.586957 0.817073
31 5AL 0.585859 0.875
32 8LE 0.585859 0.843373
33 ADP 0.585106 0.817073
34 SON 0.578947 0.853659
35 8LQ 0.578431 0.876543
36 BA3 0.574468 0.817073
37 8LH 0.574257 0.876543
38 M33 0.572917 0.829268
39 LAQ 0.571429 0.858824
40 V2G 0.57 0.823529
41 B4P 0.568421 0.817073
42 AP5 0.568421 0.817073
43 SRA 0.565217 0.776471
44 AN2 0.5625 0.807229
45 AT4 0.5625 0.788235
46 APC 0.561224 0.809524
47 ME8 0.560748 0.858824
48 SRP 0.558824 0.831325
49 8QN 0.557692 0.875
50 OOB 0.557692 0.851852
51 ADX 0.556701 0.744444
52 AU1 0.556701 0.797619
53 ADP BMA 0.556604 0.841463
54 ADV 0.555556 0.831325
55 RBY 0.555556 0.831325
56 4AD 0.552381 0.843373
57 PAJ 0.552381 0.835294
58 ATP 0.55102 0.817073
59 50T 0.55102 0.785714
60 HEJ 0.55102 0.817073
61 ACP 0.55102 0.797619
62 DLL 0.54717 0.851852
63 00A 0.54717 0.811765
64 TXA 0.546296 0.853659
65 PTJ 0.546296 0.845238
66 AQP 0.545455 0.817073
67 AR6 0.545455 0.839506
68 5FA 0.545455 0.817073
69 APR 0.545455 0.839506
70 ANP 0.544554 0.797619
71 AHZ 0.54386 0.880952
72 9ZD 0.542857 0.833333
73 9ZA 0.542857 0.833333
74 OAD 0.542056 0.864198
75 AGS 0.54 0.77907
76 AD9 0.54 0.797619
77 AR6 AR6 0.539823 0.8625
78 NAD TDB 0.538462 0.8625
79 NAD IBO 0.538462 0.8625
80 AMO 0.537736 0.831325
81 AMP NAD 0.53719 0.875
82 LAD 0.537037 0.857143
83 ATF 0.533981 0.788235
84 BT5 0.532787 0.829545
85 ATP A A A 0.531532 0.85
86 ATP A 0.531532 0.85
87 B5Y 0.531532 0.843373
88 ALF ADP 3PG 0.529915 0.813953
89 TAT 0.529412 0.788235
90 ACQ 0.529412 0.797619
91 T99 0.529412 0.788235
92 3UK 0.527778 0.841463
93 9X8 0.527778 0.821429
94 AOC 0.526316 0.731707
95 YLB 0.525424 0.904762
96 PR8 0.522936 0.869048
97 B5V 0.522936 0.831325
98 9SN 0.522523 0.802326
99 AMP DBH 0.522124 0.819277
100 4UV 0.522124 0.821429
101 LMS 0.521277 0.725275
102 5AS 0.520408 0.741935
103 A22 0.518868 0.807229
104 MAP 0.518868 0.77907
105 AHX 0.518519 0.781609
106 BIS 0.518182 0.811765
107 3OD 0.518182 0.864198
108 NB8 0.518182 0.802326
109 B5M 0.517857 0.843373
110 AF3 ADP 3PG 0.516949 0.813953
111 6YZ 0.514286 0.797619
112 25A 0.514019 0.817073
113 OZV 0.514019 0.817073
114 7MD 0.513043 0.837209
115 4UU 0.513043 0.821429
116 YLP 0.512821 0.904762
117 7MC 0.512605 0.860465
118 NAD 0.512195 0.851852
119 HQG 0.509434 0.829268
120 A1R 0.509259 0.811765
121 A3R 0.509259 0.811765
122 4UW 0.508475 0.835294
123 NAQ 0.507812 0.86747
124 H1Q 0.504951 0.804878
125 FA5 0.504425 0.831325
126 A3D 0.504 0.864198
127 XAH 0.5 0.816092
128 4TA 0.5 0.827586
129 LEU LMS 0.5 0.752688
130 AYB 0.495935 0.894118
131 TAD 0.495726 0.793103
132 ADQ 0.495413 0.819277
133 IOT 0.491803 0.829545
134 KMQ 0.491228 0.853659
135 NVA LMS 0.490909 0.774194
136 JNT 0.490909 0.819277
137 TSB 0.490741 0.73913
138 A5A 0.490566 0.747253
139 G5A 0.490385 0.705263
140 5CD 0.488889 0.716049
141 ADN 0.488636 0.728395
142 RAB 0.488636 0.728395
143 XYA 0.488636 0.728395
144 NAE 0.488372 0.865854
145 NAJ PZO 0.488189 0.802326
146 YLC 0.487603 0.858824
147 25L 0.486726 0.807229
148 K15 0.486486 0.831325
149 NAJ PYZ 0.484615 0.766667
150 3DH 0.484211 0.753086
151 NAI 0.483333 0.790698
152 DQV 0.483051 0.829268
153 GTA 0.483051 0.795455
154 VMS 0.481481 0.731183
155 54H 0.481481 0.731183
156 52H 0.481481 0.723404
157 F2R 0.48 0.797753
158 JB6 0.477876 0.811765
159 FYA 0.477876 0.807229
160 9K8 0.477876 0.71875
161 5N5 0.477778 0.707317
162 Z5A 0.477273 0.8
163 53H 0.477064 0.723404
164 48N 0.475 0.845238
165 EP4 0.473118 0.714286
166 A4D 0.472527 0.707317
167 SSA 0.472222 0.705263
168 CNA 0.472 0.831325
169 DND 0.471074 0.853659
170 LSS 0.468468 0.726316
171 NSS 0.468468 0.723404
172 M2T 0.468085 0.717647
173 DTA 0.468085 0.722892
174 TXE 0.467213 0.811765
175 TYM 0.467213 0.831325
176 G3A 0.466102 0.781609
177 BTX 0.464567 0.818182
178 COD 0.464567 0.831461
179 YLA 0.464 0.83908
180 T5A 0.464 0.797753
181 8X1 0.463636 0.701031
182 5CA 0.463636 0.705263
183 L3W 0.463415 0.809524
184 MTA 0.463158 0.731707
185 GA7 0.462185 0.809524
186 G5P 0.462185 0.781609
187 PLM COA 0.462069 0.876405
188 DAO COA 0.462069 0.876405
189 DKA COA 0.462069 0.876405
190 DCR COA 0.462069 0.876405
191 X90 COA 0.462069 0.876405
192 EO3 COA 0.462069 0.876405
193 MYR COA 0.462069 0.876405
194 DZD 0.460938 0.813953
195 PO4 PO4 A A A A PO4 0.460177 0.825
196 J7C 0.46 0.689655
197 UP5 0.459016 0.8
198 TXD 0.459016 0.811765
199 6V0 0.459016 0.781609
200 NAX 0.459016 0.784091
201 ZID 0.458647 0.841463
202 KH3 0.458333 0.821429
203 YLY 0.458015 0.916667
204 GSU 0.45614 0.741935
205 KAA 0.45614 0.736842
206 P5A 0.45614 0.747368
207 S4M 0.455446 0.770115
208 DSZ 0.455357 0.723404
209 649 0.455285 0.747368
210 6RE 0.454545 0.701149
211 7C5 0.453782 0.752941
212 NDC 0.453237 0.890244
213 139 0.452381 0.804598
214 AP0 0.451613 0.802326
215 4TC 0.451613 0.781609
216 UPA 0.451613 0.790698
217 NAD BBN 0.451389 0.758242
218 A3P 0.45098 0.814815
219 A2P 0.45098 0.802469
220 AFH 0.45 0.772727
221 YSA 0.449153 0.705263
222 3AM 0.44898 0.780488
223 A4P 0.448 0.723404
224 5X8 0.447619 0.722892
225 M24 0.44697 0.784091
226 SAM 0.444444 0.776471
227 7D5 0.443299 0.761905
228 N01 0.442748 0.875
229 0UM 0.442478 0.807229
230 NMN AMP PO4 0.44186 0.821429
231 6MZ 0.441176 0.804878
232 GJV 0.441176 0.712644
233 NWW 0.44086 0.675
234 8PZ 0.440678 0.705263
235 AAT 0.440367 0.712644
236 SA8 0.439252 0.77381
237 ATR 0.439252 0.792683
238 PAP 0.439252 0.804878
239 P1H 0.438849 0.827586
240 NDE 0.438849 0.831325
241 FAD CNX 0.437909 0.821053
242 B1U 0.436975 0.686869
243 MAO 0.436893 0.761364
244 DSH 0.435644 0.729412
245 NEC 0.435644 0.707317
246 NAD CJ3 0.435374 0.734043
247 SAH 0.435185 0.746988
248 O02 0.435185 0.781609
249 80F 0.435115 0.758242
250 4YB 0.434426 0.726316
251 SFG 0.433962 0.753086
252 5AD 0.433333 0.683544
253 D4F 0.432836 0.775281
254 SMM 0.432432 0.790698
255 V47 0.432432 0.7625
256 S7M 0.432432 0.797619
257 6NA COA 0.431507 0.876405
258 A3N 0.431373 0.682353
259 V3L 0.431193 0.839506
260 J4G 0.431034 0.843373
261 ZAS 0.43 0.705882
262 2A5 0.429907 0.797619
263 K3K 0.428571 0.697674
264 EEM 0.427273 0.776471
265 7D3 0.427184 0.764706
266 N0B 0.426471 0.83908
267 ARU 0.426087 0.772727
268 ST9 0.425676 0.846154
269 MYA 0.425676 0.846154
270 MFK 0.425676 0.846154
271 DCC 0.425676 0.846154
272 5F9 0.425676 0.846154
273 UCC 0.425676 0.846154
274 MHZ 0.424528 0.761364
275 2AM 0.424242 0.771084
276 SAI 0.422018 0.738095
277 A3G 0.421569 0.714286
278 K3E 0.421488 0.689655
279 GEK 0.421053 0.761905
280 EAD 0.42029 0.804598
281 NAD NDT 0.419355 0.679612
282 CO8 0.418919 0.846154
283 ADJ 0.418605 0.806818
284 6IA 0.418182 0.793103
285 IMO 0.417476 0.780488
286 NHW 0.417219 0.846154
287 NHM 0.417219 0.846154
288 UOQ 0.417219 0.846154
289 NAP 0.416058 0.841463
290 KOY 0.416 0.780488
291 A2R 0.415929 0.829268
292 PPS 0.414414 0.725275
293 6AD 0.414414 0.772727
294 62X 0.413793 0.790698
295 0ET 0.413333 0.846154
296 NVA 2AD 0.412844 0.783133
297 OVE 0.411765 0.744186
298 7D4 0.411215 0.764706
299 ITT 0.411215 0.771084
300 HYC 0.410959 0.855422
301 NA0 0.410072 0.853659
302 NWQ 0.41 0.679012
303 WSA 0.409449 0.712766
304 NHD 0.409091 0.829268
305 VRT 0.409091 0.771084
306 COA FLC 0.408759 0.852273
307 QXP 0.408696 0.673684
308 A3T 0.407407 0.753086
309 8Q2 0.40625 0.683673
310 MRR 0.405229 0.846154
311 MRS 0.405229 0.846154
312 CNV FAD 0.405229 0.755319
313 FB0 0.402778 0.844444
314 A7D 0.401869 0.73494
315 A3S 0.401869 0.722892
316 K2H 0.401709 0.697674
317 0T1 0.40146 0.842697
318 A5D 0.4 0.722892
319 KY2 0.4 0.715909
320 FAD T2C 0.4 0.734694
321 N5A 0.4 0.678571
322 PLP AAD 0.4 0.755319
Similar Ligands (3D)
Ligand no: 1; Ligand: MYR AMP; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 5
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 6OZ1 AMP 34.6812
3 1AMU AMP 38.6322
4 1AMU AMP 38.6322
5 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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