Receptor
PDB id Resolution Class Description Source Keywords
5O08 1.55 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM ABCESSUS IN COMPLEX WITH DEPHOSPHO-COENZYME A MYCOBACTERIUM ABSCESSUS (STRAIN ATCC 1DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543)ORGANISM_TAXID: 561007 COENZYME A BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BIOLOGY AND THE DESIGN OF NEW THERAPEUTI HIV AND CANCER TO MYCOBACTERIAL INFECTIONS: A PAPER DEDICATED TO JOHN KENDREW. J. MOL. BIOL. V. 429 2677 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COD B:201;
A:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
687.554 C21 H35 N7 O13 P2 S CC(C)...
EDO A:203;
B:202;
A:202;
C:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O0B 1.74 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM ABCESSUS IN COMPLEX WITH 3-BROMO-1H-INDAZOLE-C ARBOXYLIC ACID (FRAGMENT 2) MYCOBACTERIUM ABSCESSUS (STRAIN ATCC 1DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543)ORGANISM_TAXID: 561007 COENZYME A BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BIOLOGY AND THE DESIGN OF NEW THERAPEUTI HIV AND CANCER TO MYCOBACTERIAL INFECTIONS: A PAPER DEDICATED TO JOHN KENDREW. J. MOL. BIOL. V. 429 2677 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
2 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
3 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
4 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
5 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
6 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
7 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
4 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
5 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
6 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
7 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
8 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
9 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
10 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
11 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
12 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
13 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
15 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
2 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
6 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
7 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
8 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
9 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
10 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
11 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
12 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
13 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
14 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
15 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
16 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
18 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
20 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
21 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
22 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
23 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
26 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
27 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COD; Similar ligands found: 323
No: Ligand ECFP6 Tc MDL keys Tc
1 COD 1 1
2 COA 0.810345 0.988235
3 0T1 0.721311 0.965116
4 DCA 0.719008 0.942529
5 COS 0.717742 0.965517
6 ETB 0.704918 0.909091
7 AMX 0.704 0.976471
8 CAO 0.704 0.954545
9 30N 0.704 0.903226
10 SCO 0.698413 0.965116
11 CMX 0.698413 0.965116
12 ACO 0.692913 0.954545
13 FCX 0.692913 0.932584
14 FAM 0.692913 0.943182
15 HAX 0.6875 0.943182
16 FYN 0.682171 0.988235
17 3KK 0.682171 0.965517
18 2MC 0.679389 0.923077
19 OXK 0.676923 0.965517
20 COK 0.676923 0.965517
21 SOP 0.676923 0.965517
22 CA6 0.676923 0.875
23 MCD 0.676923 0.943182
24 NMX 0.671756 0.892473
25 CMC 0.671756 0.965517
26 CO6 0.671756 0.965517
27 1VU 0.671756 0.954545
28 CAJ 0.666667 0.943182
29 SCD 0.666667 0.965116
30 2CP 0.664179 0.954545
31 IVC 0.661654 0.976744
32 A1S 0.661654 0.965517
33 MLC 0.661654 0.965517
34 1HE 0.661654 0.94382
35 3HC 0.661654 0.976744
36 BCO 0.661654 0.965517
37 MCA 0.656716 0.954545
38 YE1 0.656716 0.954023
39 CAA 0.656716 0.976744
40 COO 0.656716 0.965517
41 MC4 0.651852 0.913043
42 SCA 0.651852 0.965517
43 HGG 0.647059 0.965517
44 BYC 0.647059 0.965517
45 1GZ 0.647059 0.954545
46 COW 0.647059 0.954545
47 COF 0.647059 0.94382
48 CA8 0.647059 0.875
49 IRC 0.647059 0.976744
50 3CP 0.647059 0.965517
51 2KQ 0.647059 0.94382
52 CO7 0.644444 0.965517
53 BCA 0.642336 0.954545
54 4CA 0.642336 0.954545
55 FAQ 0.642336 0.965517
56 1CZ 0.640288 0.954545
57 1CV 0.638298 0.965517
58 GRA 0.637681 0.965517
59 HXC 0.637681 0.94382
60 TGC 0.633094 0.954545
61 S0N 0.628571 0.943182
62 CO8 0.628571 0.94382
63 2NE 0.628571 0.94382
64 CIC 0.628571 0.965517
65 4CO 0.624114 0.954545
66 DCC 0.624114 0.94382
67 0FQ 0.624114 0.965517
68 MYA 0.624114 0.94382
69 ST9 0.624114 0.94382
70 5F9 0.624114 0.94382
71 UCC 0.624114 0.94382
72 MFK 0.624114 0.94382
73 0ET 0.619718 0.94382
74 01A 0.619718 0.923077
75 CS8 0.615385 0.933333
76 WCA 0.615385 0.94382
77 HDC 0.611111 0.94382
78 NHW 0.611111 0.94382
79 NHM 0.611111 0.94382
80 4KX 0.611111 0.933333
81 UOQ 0.611111 0.94382
82 A2D 0.607843 0.811765
83 HFQ 0.606897 0.94382
84 MRR 0.606897 0.94382
85 MRS 0.606897 0.94382
86 DAK 0.60274 0.933333
87 YNC 0.60274 0.954545
88 8Z2 0.598639 0.933333
89 PTJ 0.594828 0.860465
90 NHQ 0.590604 0.976744
91 COT 0.585526 0.965517
92 1HA 0.582781 0.94382
93 BA3 0.580952 0.811765
94 01K 0.578947 0.965517
95 AGS 0.577982 0.795455
96 SAP 0.577982 0.795455
97 CA3 0.577922 0.965517
98 AP5 0.575472 0.811765
99 ADP 0.575472 0.811765
100 B4P 0.575472 0.811765
101 PAJ 0.573913 0.894118
102 AN2 0.570093 0.802326
103 APR 0.568807 0.811765
104 AR6 0.568807 0.811765
105 M33 0.564815 0.823529
106 OAD 0.564103 0.835294
107 CCQ 0.561644 0.923077
108 CA5 0.559748 0.923077
109 ATP 0.559633 0.811765
110 JBT 0.554913 0.884211
111 3OD 0.554622 0.835294
112 AQP 0.554545 0.811765
113 5FA 0.554545 0.811765
114 CA0 0.550459 0.813953
115 AD9 0.54955 0.793103
116 5AL 0.548673 0.823529
117 UCA 0.546584 0.94382
118 93P 0.546584 0.954545
119 ACP 0.545455 0.813953
120 ATF 0.54386 0.784091
121 A22 0.543103 0.802326
122 ANP 0.539823 0.793103
123 SRP 0.53913 0.847059
124 8QN 0.538462 0.823529
125 48N 0.535433 0.818182
126 A1R 0.533898 0.892857
127 OXT 0.532164 0.903226
128 HMG 0.530201 0.954023
129 93M 0.53012 0.954545
130 AHX 0.529412 0.83908
131 TXA 0.528926 0.825581
132 PRX 0.526786 0.835294
133 ACQ 0.526316 0.813953
134 COA PLM 0.523179 0.932584
135 PLM COA 0.523179 0.932584
136 COA MYR 0.523179 0.932584
137 YLB 0.523077 0.918605
138 ADX 0.522523 0.76087
139 ADQ 0.521008 0.813953
140 4AD 0.521008 0.837209
141 A 0.518868 0.788235
142 AMP 0.518868 0.788235
143 ABM 0.518519 0.790698
144 50T 0.517857 0.781609
145 1ZZ 0.516393 0.852273
146 BIS 0.516393 0.806818
147 NB8 0.516393 0.818182
148 OMR 0.515385 0.863636
149 25L 0.512195 0.802326
150 YLP 0.511628 0.896552
151 AMO 0.508333 0.847059
152 WAQ 0.508197 0.870588
153 00A 0.504132 0.766667
154 DLL 0.504132 0.802326
155 ME8 0.504065 0.852273
156 FYA 0.504065 0.823529
157 BSJ 0.50289 0.933333
158 TAT 0.5 0.804598
159 AFH 0.5 0.788889
160 XAH 0.5 0.873563
161 5TW 0.5 0.903226
162 OOB 0.5 0.802326
163 25A 0.5 0.790698
164 4BN 0.5 0.903226
165 SRA 0.5 0.772727
166 NAI 0.496183 0.786517
167 6V0 0.496183 0.797753
168 TXD 0.496183 0.827586
169 LAD 0.495935 0.894118
170 AU1 0.495575 0.793103
171 A12 0.495495 0.825581
172 AP2 0.495495 0.825581
173 AMP MG 0.495413 0.75
174 TXE 0.492424 0.827586
175 LAQ 0.492308 0.831461
176 YAP 0.492063 0.816092
177 DAL AMP 0.491667 0.802326
178 4PS 0.490566 0.670588
179 AP0 0.488722 0.777778
180 YLC 0.488722 0.895349
181 3UK 0.487805 0.793103
182 5SV 0.487603 0.83908
183 GAP 0.487179 0.813953
184 APC 0.486957 0.825581
185 SON 0.486726 0.825581
186 CNA 0.485294 0.825581
187 DND 0.484848 0.804598
188 NXX 0.484848 0.804598
189 NAX 0.484848 0.820225
190 GTA 0.484615 0.771739
191 4UV 0.484375 0.775281
192 PR8 0.483871 0.905882
193 52H 0.483333 0.776596
194 ADP MG 0.482456 0.761364
195 FA5 0.480315 0.825581
196 ADP BEF 0.478261 0.744444
197 BEF ADP 0.478261 0.744444
198 ADJ 0.477941 0.822222
199 BT5 0.47482 0.844444
200 AYB 0.474453 0.908046
201 9SN 0.472441 0.758242
202 YLY 0.471831 0.908046
203 IOT 0.470588 0.865169
204 RBY 0.470085 0.825581
205 ADP PO3 0.470085 0.788235
206 ADV 0.470085 0.825581
207 G3A 0.469231 0.777778
208 MAP 0.467213 0.775281
209 TSB 0.467213 0.755319
210 YLA 0.467153 0.875
211 7MC 0.466667 0.896552
212 ALF ADP 0.466667 0.736264
213 ADP ALF 0.466667 0.736264
214 FB0 0.466667 0.9
215 ATP MG 0.466102 0.761364
216 7MD 0.465649 0.895349
217 G5P 0.465649 0.777778
218 MYR AMP 0.464567 0.831461
219 ANP MG 0.46281 0.755556
220 4UW 0.462687 0.769231
221 TYM 0.459259 0.825581
222 ARG AMP 0.458647 0.822222
223 5CA 0.455285 0.776596
224 53H 0.455285 0.776596
225 NAQ 0.455172 0.797753
226 A5A 0.454545 0.744681
227 4UU 0.454545 0.775281
228 TYR AMP 0.453846 0.784091
229 ADP BMA 0.452381 0.793103
230 UP5 0.451852 0.795455
231 ADP VO4 0.45082 0.781609
232 VO4 ADP 0.45082 0.781609
233 A3D 0.450704 0.813953
234 A2R 0.447154 0.802326
235 54H 0.447154 0.765957
236 VMS 0.447154 0.765957
237 T5A 0.446043 0.833333
238 ATR 0.445378 0.788235
239 PAP 0.445378 0.8
240 JB6 0.445312 0.827586
241 LPA AMP 0.444444 0.811111
242 A4P 0.442029 0.776596
243 G5A 0.441667 0.776596
244 191 0.441558 0.85567
245 5AS 0.439655 0.757895
246 AMP DBH 0.439394 0.752809
247 SSA 0.439024 0.776596
248 NAE 0.438356 0.816092
249 LA8 ALF 3PG 0.437956 0.75
250 ALF ADP 3PG 0.437956 0.75
251 ACE SER ASP ALY THR NH2 COA 0.437838 0.943182
252 GSU 0.4375 0.757895
253 2A5 0.436975 0.835294
254 BTX 0.43662 0.853933
255 NAD 0.43662 0.802326
256 LSS 0.436508 0.797872
257 NSS 0.436508 0.757895
258 EAD 0.436242 0.8
259 139 0.435714 0.840909
260 SFC 0.435583 0.94382
261 RFC 0.435583 0.94382
262 4TC 0.434783 0.797753
263 NDE 0.434211 0.784091
264 A4D 0.433962 0.72619
265 NVA LMS 0.433071 0.760417
266 ZID 0.432432 0.793103
267 N0B 0.432432 0.875
268 PNS 0.429907 0.670588
269 AOC 0.429825 0.689655
270 LEU LMS 0.429688 0.778947
271 NA7 0.429688 0.847059
272 AF3 ADP 3PG 0.427536 0.75
273 AHZ 0.426471 0.771739
274 A A 0.426357 0.770115
275 DSZ 0.425197 0.757895
276 P1H 0.424837 0.822222
277 UPA 0.42446 0.806818
278 ATP A A A 0.424242 0.77907
279 SFD 0.424051 0.752475
280 FDA 0.423077 0.806452
281 6AD 0.422764 0.788889
282 7D3 0.422414 0.781609
283 62F 0.42236 0.852273
284 FNK 0.42236 0.83871
285 YSA 0.421053 0.739583
286 6RE 0.421053 0.719101
287 6FA 0.420382 0.833333
288 7D4 0.420168 0.781609
289 ITT 0.420168 0.767442
290 NJP 0.41958 0.795455
291 P5F 0.419162 0.797872
292 TAD 0.419118 0.829545
293 XYA 0.419048 0.72619
294 ADN 0.419048 0.72619
295 RAB 0.419048 0.72619
296 M2T 0.418182 0.715909
297 0WD 0.416667 0.777778
298 KAA 0.415385 0.808511
299 FAS 0.415094 0.842697
300 FAD 0.415094 0.842697
301 F2N 0.414201 0.827957
302 J7C 0.413793 0.727273
303 DZD 0.413793 0.850575
304 M24 0.412162 0.741935
305 AR6 AR6 0.411765 0.770115
306 ARU 0.410853 0.769231
307 NDC 0.410256 0.83908
308 ODP 0.409722 0.769231
309 NAD IBO 0.409722 0.816092
310 EP4 0.409091 0.732558
311 RFL 0.408537 0.835165
312 5CD 0.407407 0.674419
313 3DH 0.40708 0.689655
314 A3P 0.40678 0.788235
315 AVV 0.40625 0.818182
316 NDP 0.405594 0.777778
317 A3G 0.405172 0.77381
318 A3T 0.404959 0.75
319 P5A 0.40458 0.819149
320 AMP NAD 0.403974 0.784091
321 TXP 0.402778 0.818182
322 FAY 0.402439 0.831461
323 PPS 0.4 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O0B; Ligand: 9FE; 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: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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