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+](...
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 (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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR AMP; Similar ligands found: 280
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 0.659341 0.829268
8 OMR 0.657407 0.962963
9 5SV 0.653061 0.9375
10 BEF ADP 0.652174 0.809524
11 ADP BEF 0.652174 0.809524
12 AMP MG 0.629214 0.817073
13 ADP PO3 0.621053 0.860759
14 ATP MG 0.614583 0.829268
15 TYR AMP 0.613208 0.853659
16 ALF ADP 0.612245 0.8
17 ADP ALF 0.612245 0.8
18 AMP 0.606742 0.814815
19 A 0.606742 0.814815
20 CA0 0.606383 0.841463
21 ANP MG 0.606061 0.8
22 ABM 0.604396 0.839506
23 PRX 0.59375 0.8875
24 AP2 0.591398 0.809524
25 A12 0.591398 0.809524
26 ADP VO4 0.59 0.829268
27 VO4 ADP 0.59 0.829268
28 A2D 0.586957 0.817073
29 5AL 0.585859 0.875
30 ARG AMP 0.585586 0.827586
31 ADP 0.585106 0.817073
32 SON 0.578947 0.853659
33 BA3 0.574468 0.817073
34 M33 0.572917 0.829268
35 LAQ 0.571429 0.858824
36 AP5 0.568421 0.817073
37 B4P 0.568421 0.817073
38 SRA 0.565217 0.776471
39 AN2 0.5625 0.807229
40 APC 0.561224 0.809524
41 ME8 0.560748 0.858824
42 SRP 0.558824 0.831325
43 8QN 0.557692 0.875
44 OOB 0.557692 0.851852
45 ADX 0.556701 0.744444
46 AU1 0.556701 0.797619
47 ADP BMA 0.556604 0.841463
48 RBY 0.555556 0.831325
49 ADV 0.555556 0.831325
50 PAJ 0.552381 0.835294
51 4AD 0.552381 0.843373
52 A A 0.551402 0.817073
53 50T 0.55102 0.785714
54 ATP 0.55102 0.817073
55 ACP 0.55102 0.797619
56 00A 0.54717 0.811765
57 DLL 0.54717 0.851852
58 PTJ 0.546296 0.845238
59 TXA 0.546296 0.853659
60 AR6 0.545455 0.839506
61 APR 0.545455 0.839506
62 AQP 0.545455 0.817073
63 5FA 0.545455 0.817073
64 ANP 0.544554 0.797619
65 AHZ 0.54386 0.880952
66 OAD 0.542056 0.864198
67 SAP 0.54 0.77907
68 AGS 0.54 0.77907
69 AD9 0.54 0.797619
70 AR6 AR6 0.539823 0.8625
71 AMP NAD 0.539683 0.876543
72 AMO 0.537736 0.831325
73 LAD 0.537037 0.857143
74 ATF 0.533981 0.788235
75 BT5 0.532787 0.829545
76 ATP A A A 0.531532 0.85
77 LA8 ALF 3PG 0.529915 0.813953
78 ALF ADP 3PG 0.529915 0.813953
79 TAT 0.529412 0.788235
80 ACQ 0.529412 0.797619
81 NAD IBO 0.528926 0.843373
82 3UK 0.527778 0.841463
83 AOC 0.526316 0.731707
84 YLB 0.525424 0.904762
85 PR8 0.522936 0.869048
86 9SN 0.522523 0.802326
87 AMP DBH 0.522124 0.819277
88 4UV 0.522124 0.821429
89 5AS 0.520408 0.741935
90 A22 0.518868 0.807229
91 MAP 0.518868 0.77907
92 AHX 0.518519 0.781609
93 BIS 0.518182 0.811765
94 NB8 0.518182 0.802326
95 3OD 0.518182 0.864198
96 YAP 0.517857 0.821429
97 AF3 ADP 3PG 0.516949 0.813953
98 25A 0.514019 0.817073
99 4UU 0.513043 0.821429
100 7MD 0.513043 0.837209
101 YLP 0.512821 0.904762
102 7MC 0.512605 0.860465
103 NAD 0.512195 0.851852
104 A1R 0.509259 0.811765
105 4UW 0.508475 0.835294
106 NAQ 0.507812 0.86747
107 FA5 0.504425 0.831325
108 A3D 0.504 0.864198
109 XAH 0.5 0.816092
110 4TA 0.5 0.827586
111 AYB 0.495935 0.894118
112 TAD 0.495726 0.793103
113 ADQ 0.495413 0.819277
114 IOT 0.491803 0.829545
115 NVA LMS 0.490909 0.782609
116 TSB 0.490741 0.73913
117 A5A 0.490566 0.747253
118 G5A 0.490385 0.705263
119 5CD 0.488889 0.716049
120 RAB 0.488636 0.728395
121 ADN 0.488636 0.728395
122 XYA 0.488636 0.728395
123 NAE 0.488372 0.865854
124 NAJ PZO 0.488189 0.802326
125 YLC 0.487603 0.858824
126 25L 0.486726 0.807229
127 K15 0.486486 0.831325
128 NAJ PYZ 0.484615 0.784091
129 3DH 0.484211 0.753086
130 NAI 0.483333 0.790698
131 GTA 0.483051 0.795455
132 54H 0.481481 0.731183
133 VMS 0.481481 0.731183
134 52H 0.481481 0.723404
135 FYA 0.477876 0.807229
136 JB6 0.477876 0.811765
137 5N5 0.477778 0.707317
138 Z5A 0.477273 0.8
139 53H 0.477064 0.723404
140 G A A A 0.47619 0.802326
141 48N 0.475 0.845238
142 EP4 0.473118 0.714286
143 A4D 0.472527 0.707317
144 U A G G 0.472441 0.811765
145 SSA 0.472222 0.705263
146 CNA 0.472 0.831325
147 NXX 0.471074 0.853659
148 DND 0.471074 0.853659
149 LSS 0.468468 0.726316
150 NSS 0.468468 0.723404
151 DTA 0.468085 0.722892
152 M2T 0.468085 0.717647
153 TXE 0.467213 0.811765
154 TYM 0.467213 0.831325
155 G3A 0.466102 0.781609
156 COD 0.464567 0.831461
157 BTX 0.464567 0.818182
158 T5A 0.464 0.797753
159 YLA 0.464 0.83908
160 5CA 0.463636 0.705263
161 MTA 0.463158 0.731707
162 G5P 0.462185 0.781609
163 COA MYR 0.462069 0.876405
164 COA PLM 0.462069 0.876405
165 PLM COA 0.462069 0.876405
166 DZD 0.460938 0.813953
167 PO4 PO4 A A A A PO4 0.460177 0.825
168 LEU LMS 0.460177 0.744681
169 J7C 0.46 0.689655
170 TXD 0.459016 0.811765
171 UP5 0.459016 0.8
172 6V0 0.459016 0.781609
173 NAX 0.459016 0.784091
174 ZID 0.458647 0.841463
175 KH3 0.458333 0.821429
176 YLY 0.458015 0.916667
177 KAA 0.45614 0.736842
178 P5A 0.45614 0.747368
179 GSU 0.45614 0.741935
180 S4M 0.455446 0.770115
181 DSZ 0.455357 0.723404
182 649 0.455285 0.747368
183 6RE 0.454545 0.701149
184 7C5 0.453782 0.752941
185 NDC 0.453237 0.890244
186 139 0.452381 0.804598
187 UPA 0.451613 0.790698
188 AP0 0.451613 0.802326
189 4TC 0.451613 0.781609
190 NAD BBN 0.451389 0.758242
191 A3P 0.45098 0.814815
192 A2P 0.45098 0.802469
193 AFH 0.45 0.772727
194 YSA 0.449153 0.705263
195 3AM 0.44898 0.780488
196 A4P 0.448 0.723404
197 A U 0.448 0.821429
198 5X8 0.447619 0.722892
199 A A A 0.447368 0.875
200 M24 0.44697 0.784091
201 SAM 0.444444 0.776471
202 7D5 0.443299 0.761905
203 N01 0.442748 0.875
204 U A C C 0.442748 0.811765
205 0UM 0.442478 0.807229
206 NMN AMP PO4 0.44186 0.821429
207 GJV 0.441176 0.712644
208 AAT 0.440367 0.712644
209 SA8 0.439252 0.77381
210 PAP 0.439252 0.804878
211 ATR 0.439252 0.792683
212 NDE 0.438849 0.831325
213 P1H 0.438849 0.827586
214 FAD CNX 0.437909 0.821053
215 MAO 0.436893 0.761364
216 NEC 0.435644 0.707317
217 DSH 0.435644 0.729412
218 NAD CJ3 0.435374 0.734043
219 SAH 0.435185 0.746988
220 4YB 0.434426 0.726316
221 SFG 0.433962 0.753086
222 5AD 0.433333 0.683544
223 S7M 0.432432 0.797619
224 SMM 0.432432 0.790698
225 A3N 0.431373 0.682353
226 V3L 0.431193 0.839506
227 ZAS 0.43 0.705882
228 2A5 0.429907 0.797619
229 NAD TDB 0.429487 0.682243
230 EEM 0.427273 0.776471
231 7D3 0.427184 0.764706
232 N0B 0.426471 0.83908
233 ARU 0.426087 0.772727
234 5F9 0.425676 0.846154
235 ST9 0.425676 0.846154
236 MYA 0.425676 0.846154
237 UCC 0.425676 0.846154
238 DCC 0.425676 0.846154
239 MFK 0.425676 0.846154
240 MHZ 0.424528 0.761364
241 2AM 0.424242 0.771084
242 SAI 0.422018 0.738095
243 A3G 0.421569 0.714286
244 GEK 0.421053 0.761905
245 U G A 0.42069 0.775281
246 EAD 0.42029 0.804598
247 NAD NDT 0.419355 0.679612
248 CO8 0.418919 0.846154
249 ADJ 0.418605 0.806818
250 6IA 0.418182 0.793103
251 IMO 0.417476 0.780488
252 NHM 0.417219 0.846154
253 UOQ 0.417219 0.846154
254 NHW 0.417219 0.846154
255 NAP 0.416058 0.841463
256 A2R 0.415929 0.829268
257 6AD 0.414414 0.772727
258 PPS 0.414414 0.725275
259 62X 0.413793 0.790698
260 0ET 0.413333 0.846154
261 OVE 0.411765 0.744186
262 7D4 0.411215 0.764706
263 ITT 0.411215 0.771084
264 HYC 0.410959 0.855422
265 NA0 0.410072 0.853659
266 U A A U 0.410072 0.811765
267 WSA 0.409449 0.712766
268 VRT 0.409091 0.771084
269 NHD 0.409091 0.829268
270 A3T 0.407407 0.753086
271 DAL FAD PER 0.406452 0.808989
272 A U C C 0.405594 0.802326
273 MRR 0.405229 0.846154
274 CNV FAD 0.405229 0.755319
275 MRS 0.405229 0.846154
276 FB0 0.402778 0.844444
277 A3S 0.401869 0.722892
278 A7D 0.401869 0.73494
279 0T1 0.40146 0.842697
280 A5D 0.4 0.722892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V25; Ligand: ANP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1v25.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1V25; Ligand: ANP; Similar sites found: 57
This union binding pocket(no: 2) in the query (biounit: 1v25.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LLZ GAL NGA 0.003915 0.45723 2.25564
2 1JOT GAL A2G 0.02904 0.40219 2.25564
3 4DS0 A2G GAL NAG FUC 0.01092 0.42918 3.06748
4 4EPM AMP 0.002609 0.42656 3.32717
5 2Y4O DLL 0.0000001457 0.50386 3.386
6 4IXW IXW 0.02569 0.41462 3.54331
7 3KU0 ADE 0.0463 0.40062 3.98406
8 3R75 PYR 0.03944 0.40302 4.06654
9 1UGX GAL MGC 0.03445 0.40785 4.51128
10 4NAE 1GP 0.02834 0.41719 4.88889
11 1MLD CIT 0.02848 0.4163 5.09554
12 1BW9 PPY 0.02684 0.40281 6.46067
13 2Y4N DLL 0.000006846 0.47418 6.63616
14 2Y4N PAC 0.0000222 0.42666 6.63616
15 5L2J 70E 0.009474 0.40292 10.2041
16 5L2J 6UL 0.01024 0.40032 10.2041
17 1UGW GAL 0.02223 0.41406 10.5263
18 3KXW 1ZZ 0.0000001032 0.52525 12.3845
19 5HM3 649 0.0000006399 0.54796 14.9723
20 4OXI GAP 0.00000001241 0.51863 26.8022
21 4DG8 AMP 0.000001866 0.44075 26.8022
22 5MST FUM 0.00000005794 0.51986 27.3567
23 5MST AMP 0.00000002044 0.49593 27.3567
24 1RY2 AMP 0.00000006694 0.46391 29.2052
25 3DHV DAL AMP 0.00000004069 0.50626 31.8359
26 5EY9 5SV 0.000005019 0.46884 36.7837
27 5D6J ATP 0.00000317 0.43789 37.3383
28 1AMU AMP 0.000000006889 0.49466 38.6322
29 4GR5 APC 0.0000003759 0.64013 39.5564
30 5N9X 8QN 0.0000001178 0.49942 39.6975
31 5N9X ATP 0.000000139 0.48954 39.6975
32 1PG4 COA 0.000004591 0.44984 40.4806
33 1PG4 PRX 0.000004591 0.44984 40.4806
34 3IES M24 0.0000000303 0.57755 40.8503
35 4D57 ARG AMP 0.000000006789 0.60303 41.22
36 2D1S SLU 0.00000002638 0.56054 41.22
37 5MSD BEZ 0.00000002562 0.50416 41.22
38 5MSD AMP 0.00000001423 0.48414 41.22
39 5OE4 3UK 0.00000001631 0.66265 41.5233
40 3O84 HTJ 0.00001045 0.45614 41.5896
41 3CW9 AMP 0.00000001047 0.69677 41.6667
42 3CW9 01A 0.002326 0.41683 41.6667
43 3E7W AMP 0.0000002519 0.449 41.8787
44 4R0M FA5 0.0000001536 0.52083 42.5139
45 4RLQ 3SK 0.0000003083 0.50563 42.9672
46 3C5E ATP 0.0000001009 0.58567 43.2532
47 5C5H 4YB 0.0000002751 0.50894 43.7086
48 5BSR COA 0.00000000365 0.64509 43.9926
49 5BSR AMP 0.000000001097 0.64385 43.9926
50 3NYQ AMP 0.000000248 0.54025 44.3564
51 3NYQ MCA 0.0000002036 0.53866 44.3564
52 4FUT ATP 0.0000001353 0.47847 45.1292
53 4GXQ ATP 0.00000003749 0.64671 45.2569
54 5IE3 OXD 0.0000001138 0.53185 45.3307
55 5IE3 AMP 0.0000001138 0.53185 45.3307
56 1MDB AMP DBH 0.000000104 0.49164 46.0111
57 5X8G S0N 0.0000002182 0.56893 47.0103
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