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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 (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: 288
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 OMR 0.657407 0.962963
8 5SV 0.653061 0.9375
9 TYR AMP 0.622642 0.843373
10 ADP PO3 0.621053 0.860759
11 ADP ALF 0.612245 0.8
12 ALF ADP 0.612245 0.8
13 ARG AMP 0.611111 0.827586
14 AMP 0.606742 0.814815
15 A 0.606742 0.814815
16 CA0 0.606383 0.841463
17 ABM 0.604396 0.839506
18 PRX 0.59375 0.8875
19 AP2 0.591398 0.809524
20 A12 0.591398 0.809524
21 ADP VO4 0.59 0.829268
22 VO4 ADP 0.59 0.829268
23 A2D 0.586957 0.817073
24 5AL 0.585859 0.875
25 ADP 0.585106 0.817073
26 SON 0.578947 0.853659
27 BA3 0.574468 0.817073
28 M33 0.572917 0.829268
29 LAQ 0.571429 0.858824
30 B4P 0.568421 0.817073
31 AP5 0.568421 0.817073
32 SRA 0.565217 0.776471
33 AN2 0.5625 0.807229
34 AT4 0.5625 0.788235
35 APC 0.561224 0.809524
36 ME8 0.560748 0.858824
37 SRP 0.558824 0.831325
38 8QN 0.557692 0.875
39 OOB 0.557692 0.851852
40 AU1 0.556701 0.797619
41 ADX 0.556701 0.744444
42 ADP BMA 0.556604 0.841463
43 RBY 0.555556 0.831325
44 ADV 0.555556 0.831325
45 PAJ 0.552381 0.835294
46 4AD 0.552381 0.843373
47 A A 0.551402 0.817073
48 50T 0.55102 0.785714
49 ATP 0.55102 0.817073
50 ACP 0.55102 0.797619
51 HEJ 0.55102 0.817073
52 DLL 0.54717 0.851852
53 00A 0.54717 0.811765
54 PTJ 0.546296 0.845238
55 TXA 0.546296 0.853659
56 5FA 0.545455 0.817073
57 AQP 0.545455 0.817073
58 APR 0.545455 0.839506
59 AR6 0.545455 0.839506
60 ANP 0.544554 0.797619
61 AHZ 0.54386 0.880952
62 9ZD 0.542857 0.833333
63 9ZA 0.542857 0.833333
64 OAD 0.542056 0.864198
65 AD9 0.54 0.797619
66 AGS 0.54 0.77907
67 SAP 0.54 0.77907
68 AR6 AR6 0.539823 0.8625
69 AMO 0.537736 0.831325
70 AMP NAD 0.53719 0.875
71 LAD 0.537037 0.857143
72 ATF 0.533981 0.788235
73 BT5 0.532787 0.829545
74 ATP A A A 0.531532 0.85
75 B5Y 0.531532 0.843373
76 T99 0.529412 0.788235
77 ACQ 0.529412 0.797619
78 TAT 0.529412 0.788235
79 9X8 0.527778 0.821429
80 3UK 0.527778 0.841463
81 AOC 0.526316 0.731707
82 YLB 0.525424 0.904762
83 B5V 0.522936 0.831325
84 PR8 0.522936 0.869048
85 9SN 0.522523 0.802326
86 4UV 0.522124 0.821429
87 AMP DBH 0.522124 0.819277
88 LMS 0.521277 0.725275
89 5AS 0.520408 0.741935
90 MAP 0.518868 0.77907
91 A22 0.518868 0.807229
92 AHX 0.518519 0.781609
93 NB8 0.518182 0.802326
94 3OD 0.518182 0.864198
95 BIS 0.518182 0.811765
96 YAP 0.517857 0.821429
97 B5M 0.517857 0.843373
98 AF3 ADP 3PG 0.516949 0.813953
99 6YZ 0.514286 0.797619
100 25A 0.514019 0.817073
101 7MD 0.513043 0.837209
102 4UU 0.513043 0.821429
103 YLP 0.512821 0.904762
104 7MC 0.512605 0.860465
105 NAD 0.512195 0.851852
106 A3R 0.509259 0.811765
107 A1R 0.509259 0.811765
108 4UW 0.508475 0.835294
109 NAQ 0.507812 0.86747
110 FA5 0.504425 0.831325
111 A3D 0.504 0.864198
112 4TA 0.5 0.827586
113 XAH 0.5 0.816092
114 AYB 0.495935 0.894118
115 TAD 0.495726 0.793103
116 ADQ 0.495413 0.819277
117 IOT 0.491803 0.829545
118 NVA LMS 0.490909 0.774194
119 TSB 0.490741 0.73913
120 A5A 0.490566 0.747253
121 G5A 0.490385 0.705263
122 5CD 0.488889 0.716049
123 RAB 0.488636 0.728395
124 ADN 0.488636 0.728395
125 XYA 0.488636 0.728395
126 NAE 0.488372 0.865854
127 U A 0.488189 0.811765
128 NAJ PZO 0.488189 0.802326
129 YLC 0.487603 0.858824
130 25L 0.486726 0.807229
131 K15 0.486486 0.831325
132 NAJ PYZ 0.484615 0.766667
133 3DH 0.484211 0.753086
134 NAI 0.483333 0.790698
135 DQV 0.483051 0.829268
136 GTA 0.483051 0.795455
137 VMS 0.481481 0.731183
138 54H 0.481481 0.731183
139 52H 0.481481 0.723404
140 F2R 0.48 0.797753
141 JB6 0.477876 0.811765
142 9K8 0.477876 0.71875
143 FYA 0.477876 0.807229
144 5N5 0.477778 0.707317
145 Z5A 0.477273 0.8
146 53H 0.477064 0.723404
147 A G 0.47619 0.811765
148 G A A A 0.47619 0.802326
149 48N 0.475 0.845238
150 LEU LMS 0.473214 0.736842
151 EP4 0.473118 0.714286
152 A4D 0.472527 0.707317
153 U A G G 0.472441 0.811765
154 SSA 0.472222 0.705263
155 CNA 0.472 0.831325
156 NXX 0.471074 0.853659
157 DND 0.471074 0.853659
158 LSS 0.468468 0.726316
159 NSS 0.468468 0.723404
160 DTA 0.468085 0.722892
161 M2T 0.468085 0.717647
162 TXE 0.467213 0.811765
163 TYM 0.467213 0.831325
164 G3A 0.466102 0.781609
165 BTX 0.464567 0.818182
166 COD 0.464567 0.831461
167 T5A 0.464 0.797753
168 YLA 0.464 0.83908
169 5CA 0.463636 0.705263
170 8X1 0.463636 0.701031
171 MTA 0.463158 0.731707
172 G5P 0.462185 0.781609
173 GA7 0.462185 0.809524
174 PLM COA 0.462069 0.876405
175 COA PLM 0.462069 0.876405
176 DZD 0.460938 0.813953
177 PO4 PO4 A A A A PO4 0.460177 0.825
178 J7C 0.46 0.689655
179 NAX 0.459016 0.784091
180 6V0 0.459016 0.781609
181 TXD 0.459016 0.811765
182 UP5 0.459016 0.8
183 ZID 0.458647 0.841463
184 KH3 0.458333 0.821429
185 YLY 0.458015 0.916667
186 KAA 0.45614 0.736842
187 GSU 0.45614 0.741935
188 P5A 0.45614 0.747368
189 S4M 0.455446 0.770115
190 DSZ 0.455357 0.723404
191 649 0.455285 0.747368
192 6RE 0.454545 0.701149
193 7C5 0.453782 0.752941
194 NDC 0.453237 0.890244
195 139 0.452381 0.804598
196 4TC 0.451613 0.781609
197 AP0 0.451613 0.802326
198 UPA 0.451613 0.790698
199 A2P 0.45098 0.802469
200 A3P 0.45098 0.814815
201 AFH 0.45 0.772727
202 YSA 0.449153 0.705263
203 3AM 0.44898 0.780488
204 A4P 0.448 0.723404
205 A U 0.448 0.821429
206 5X8 0.447619 0.722892
207 A A A 0.447368 0.875
208 M24 0.44697 0.784091
209 SAM 0.444444 0.776471
210 7D5 0.443299 0.761905
211 A C A C 0.442748 0.802326
212 U A C C 0.442748 0.811765
213 N01 0.442748 0.875
214 0UM 0.442478 0.807229
215 NMN AMP PO4 0.44186 0.821429
216 GJV 0.441176 0.712644
217 8PZ 0.440678 0.705263
218 AAT 0.440367 0.712644
219 PAP 0.439252 0.804878
220 ATR 0.439252 0.792683
221 SA8 0.439252 0.77381
222 NDE 0.438849 0.831325
223 P1H 0.438849 0.827586
224 FAD CNX 0.437909 0.821053
225 MAO 0.436893 0.761364
226 DSH 0.435644 0.729412
227 NEC 0.435644 0.707317
228 SAH 0.435185 0.746988
229 80F 0.435115 0.758242
230 4YB 0.434426 0.726316
231 SFG 0.433962 0.753086
232 5AD 0.433333 0.683544
233 S7M 0.432432 0.797619
234 SMM 0.432432 0.790698
235 A3N 0.431373 0.682353
236 V3L 0.431193 0.839506
237 ZAS 0.43 0.705882
238 2A5 0.429907 0.797619
239 EEM 0.427273 0.776471
240 7D3 0.427184 0.764706
241 N0B 0.426471 0.83908
242 ARU 0.426087 0.772727
243 5F9 0.425676 0.846154
244 UCC 0.425676 0.846154
245 DCC 0.425676 0.846154
246 MFK 0.425676 0.846154
247 ST9 0.425676 0.846154
248 MYA 0.425676 0.846154
249 MHZ 0.424528 0.761364
250 2AM 0.424242 0.771084
251 SAI 0.422018 0.738095
252 A3G 0.421569 0.714286
253 GEK 0.421053 0.761905
254 EAD 0.42029 0.804598
255 CO8 0.418919 0.846154
256 ADJ 0.418605 0.806818
257 6IA 0.418182 0.793103
258 IMO 0.417476 0.780488
259 NHM 0.417219 0.846154
260 UOQ 0.417219 0.846154
261 NHW 0.417219 0.846154
262 NAP 0.416058 0.841463
263 A2R 0.415929 0.829268
264 6AD 0.414414 0.772727
265 PPS 0.414414 0.725275
266 62X 0.413793 0.790698
267 0ET 0.413333 0.846154
268 NVA 2AD 0.412844 0.783133
269 OVE 0.411765 0.744186
270 ITT 0.411215 0.771084
271 7D4 0.411215 0.764706
272 HYC 0.410959 0.855422
273 U A A U 0.410072 0.811765
274 NA0 0.410072 0.853659
275 WSA 0.409449 0.712766
276 NHD 0.409091 0.829268
277 VRT 0.409091 0.771084
278 A3T 0.407407 0.753086
279 8Q2 0.40625 0.683673
280 A U C C 0.405594 0.802326
281 CNV FAD 0.405229 0.78022
282 MRR 0.405229 0.846154
283 MRS 0.405229 0.846154
284 FB0 0.402778 0.844444
285 A7D 0.401869 0.73494
286 A3S 0.401869 0.722892
287 0T1 0.40146 0.842697
288 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 with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 1v25.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4MTI 2DX None
2 2NLQ GLY None
3 4A59 AMP 1.2939
4 3RS8 ALA TRP LEU PHE GLU ALA 1.39442
5 6E1Q CFA 1.47874
6 1H74 ILE 1.68919
7 2X8S AHR AHR AHR 1.70213
8 2AOT SAH 1.71233
9 2CST MAE 1.94647
10 3LLZ GAL NGA 2.25564
11 1JOT GAL A2G 2.25564
12 5KOD AMP 2.5878
13 4B2G V1N 2.5878
14 1X8X TYR 2.79503
15 2RDG NDG FUC SIA GAL 3.06122
16 4DS0 A2G GAL NAG FUC 3.06748
17 1Y7P RIP 3.13901
18 1W0O SIA 3.14233
19 5XFI NAG NAG BMA MAN MAN NAG GAL NAG 3.26797
20 2B1Q TRE 3.27869
21 5U83 ZN8 3.30189
22 4EPM AMP 3.32717
23 2Y4O DLL 3.386
24 3KAL HGS 3.40681
25 3BIB PSF 3.44828
26 3LGS ADE 3.74532
27 3LTW HLZ 3.92857
28 3KU0 ADE 3.98406
29 4UP4 NDG 3.99003
30 2W5P CL8 4.02685
31 3R75 PYR 4.06654
32 3T4L ZEA 4.07407
33 1J1R ADE 4.21456
34 5M6N 7H9 4.23729
35 5N0L ILE 4.40252
36 4AKB GAL 4.51128
37 1UGX GAL MGC 4.51128
38 3BJE R1P 4.58453
39 3CM2 X23 4.61538
40 5CIC 51R 4.62963
41 5OQW A4E 4.72441
42 4NAE 1GP 4.88889
43 2C3W GLC GLC GLC GLC 4.90196
44 4Y4V DAL 5.01475
45 1MLD CIT 5.09554
46 3UEC ALA ARG TPO LYS 5.47945
47 1M2T ADE 5.70342
48 1TKU 5RP 6.37255
49 2HJR CIT 6.40244
50 3KCC CMP 6.4695
51 2UZH IPE 6.66667
52 5HWV MBN 6.92308
53 2DVZ GLU 7.32484
54 2BOS GLA GAL GLC NBU 7.35294
55 2BOS GLA GAL GLC 7.35294
56 1G51 AMP 7.39372
57 2Z9I GLY ALA THR VAL 7.71605
58 5T52 NGA 7.85124
59 5T52 A2G 7.85124
60 3KP6 SAL 7.94702
61 5WHT SIA GAL GLC 7.97101
62 5IDB BMA 8.4507
63 2XHK AKG 8.55856
64 3UW4 MAA CHG PRO 0DQ 8.69565
65 1DZT ATY 9.28962
66 5JPH COA 9.72222
67 1TOQ AMG 9.77444
68 4F8L AES 10.3448
69 1WS4 AMG 10.5263
70 1JAC AMG 10.5263
71 1WS4 GYP 10.5263
72 1UGY GLA BGC 10.5263
73 1UGY GLA GLC 10.5263
74 1M26 GAL A2G 10.5263
75 1KUJ MMA 10.5263
76 1UGW GAL 10.5263
77 1WS5 MMA 10.5263
78 3KXW 1ZZ 12.3845
79 2NU8 COA 13.1944
80 5HM3 649 14.9723
81 1L0I PSR 15.3846
82 4J6W C 15.8537
83 3UW5 MAA CHG PRO 0DQ 18.1034
84 4OXI GAP 26.8022
85 4DG8 AMP 26.8022
86 1R1Q ACE ARG GLU PTR VAL ASN VAL 27
87 5MST AMP 27.3567
88 5MST FUM 27.3567
89 1RY2 AMP 29.2052
90 3DHV DAL AMP 31.8359
91 5EY9 5SV 36.7837
92 5D6J ATP 37.3383
93 1AMU AMP 38.6322
94 5N81 8Q2 39.3443
95 4GR5 APC 39.5564
96 5N9X 8QN 39.6975
97 5N9X ATP 39.6975
98 5N9X THR 39.6975
99 1PG4 COA 40.4806
100 1PG4 PRX 40.4806
101 3IES M24 40.8503
102 5MSD AMP 41.22
103 5MSD BEZ 41.22
104 2D1S SLU 41.22
105 4D57 ARG AMP 41.22
106 5OE4 3UK 41.5233
107 3O84 HTJ 41.5896
108 3CW9 AMP 41.6667
109 3CW9 01A 41.6667
110 3E7W AMP 41.8787
111 4R0M FA5 42.5139
112 4RLQ 3SK 42.9672
113 3C5E ATP 43.2532
114 5C5H 4YB 43.7086
115 5BSR AMP 43.9926
116 5BSR COA 43.9926
117 5WM2 AMP 44.1774
118 5WM2 SAL 44.1774
119 3NYQ MCA 44.3564
120 3NYQ AMP 44.3564
121 2V7B BEZ 44.8015
122 4FUT ATP 45.1292
123 4GXQ ATP 45.2569
124 5IE3 OXD 45.3307
125 5IE3 AMP 45.3307
126 1MDB AMP DBH 46.0111
127 5X8G S0N 47.0103
Pocket No.: 2; Query (leader) PDB : 1V25; Ligand: ANP; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 1v25.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1WAP TRP None
2 2VL1 GLY GLY 1.68776
3 3HP9 CF1 2.28216
4 5VKM GAL SIA 3.39506
5 2PZE ATP 3.49345
6 3WD6 GSH 3.51562
7 4IXW IXW 3.54331
8 2W68 SIA GAL BGC 3.58974
9 3GJ0 GDP 3.61991
10 3AB3 GDP 3.65854
11 6CIB ADP 3.71353
12 4L8F MTX 4.16667
13 6FUL PG0 4.51977
14 2XQO CTR 4.52675
15 1JG0 DDT 4.54545
16 5F90 GLA GAL BGC 5VQ 5.12821
17 4CU1 H4B 5.19187
18 5C83 4YN 5.45455
19 2VSL MAA LYS PRO PHE 6.25
20 1BW9 PPY 6.46067
21 1C1X HFA 6.47887
22 3KIF GDL 8.49057
23 4TQK NAG 9.1133
24 4NTO 1PW 9.66184
25 5XQW 8EU 9.67742
26 1MZV AMP 19.5745
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