Receptor
PDB id Resolution Class Description Source Keywords
3B30 1.97 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF F. GRAMINEARUM TRI101 COMPLEXED WITH ET COENZYME A GIBBERELLA ZEAE ACETYLTRANSFERASE BAHD SUPERFAMILY TRICHOTHECENE DEOXYNIVT-2 ACETYL COA FUSARIUM TRI101 TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE T TRICHOTHECENE 3-O-ACETYLTRANSFERASE FROM FUSARIUM SPOROTRICHIOIDES AND FUSARIUM GRAMINEARUM: KINETIC TO COMBATING FUSARIUM HEAD BLIGHT J.BIOL.CHEM. V. 283 1660 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ETB A:452;
 Valid;
 none;
 submit data
721.443 C20 H34 N7 O16 P3 CC(C)...
MPO A:453;
 Invalid;
 none;
 submit data
209.263 C7 H15 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RKV 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF F. GRAMINEARUM TRI101 COMPLEXED WITH CO AND T-2 MYCOTOXIN GIBBERELLA ZEAE ACETYLTRANSFERASE BAHD SUPERFAMILY TRICHOTHECENE DEOXYNIVT-2 ACETYL COA FUSARIUM TRI101 TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE T TRICHOTHECENE 3-O-ACETYLTRANSFERASE FROM FUSARIUM SPOROTRICHIOIDES AND FUSARIUM GRAMINEARUM: KINETIC TO COMBATING FUSARIUM HEAD BLIGHT J.BIOL.CHEM. V. 283 1660 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 3B2S - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2RKV - ZBA C24 H32 O9 CC1=C[C@@H....
3 3B30 - ETB C20 H34 N7 O16 P3 CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 3B2S - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2RKV - ZBA C24 H32 O9 CC1=C[C@@H....
3 3B30 - ETB C20 H34 N7 O16 P3 CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 3B2S - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2RKV - ZBA C24 H32 O9 CC1=C[C@@H....
3 3B30 - ETB C20 H34 N7 O16 P3 CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ETB; Similar ligands found: 258
No: Ligand ECFP6 Tc MDL keys Tc
1 ETB 1 1
2 DCA 0.892857 0.942529
3 0T1 0.877193 0.920455
4 COA 0.877193 0.920455
5 CAO 0.854701 0.89011
6 AMX 0.854701 0.931035
7 30N 0.854701 0.84375
8 COS 0.854701 0.9
9 CMX 0.847458 0.920455
10 SCO 0.847458 0.920455
11 FAM 0.840336 0.9
12 FCX 0.840336 0.89011
13 ACO 0.840336 0.932584
14 HAX 0.833333 0.9
15 3KK 0.826446 0.921348
16 FYN 0.826446 0.920455
17 SOP 0.819672 0.921348
18 KGP 0.819672 0.836735
19 YZS 0.819672 0.836735
20 COK 0.819672 0.9
21 CA6 0.819672 0.875
22 MCD 0.819672 0.943182
23 OXK 0.819672 0.9
24 1VU 0.813008 0.911111
25 CO6 0.813008 0.921348
26 NMX 0.813008 0.852632
27 CMC 0.813008 0.9
28 CAJ 0.806452 0.921348
29 2MC 0.806452 0.88172
30 SCD 0.806452 0.920455
31 YXR 0.801587 0.836735
32 YXS 0.801587 0.836735
33 IVC 0.8 0.910112
34 1HE 0.8 0.922222
35 BCO 0.8 0.9
36 MLC 0.8 0.9
37 3HC 0.8 0.910112
38 A1S 0.8 0.921348
39 KGJ 0.8 0.863158
40 2KQ 0.795276 0.922222
41 SO5 0.793651 0.828283
42 LCV 0.793651 0.828283
43 YE1 0.793651 0.910112
44 COO 0.793651 0.9
45 CAA 0.793651 0.910112
46 MCA 0.793651 0.911111
47 2CP 0.787402 0.911111
48 SCA 0.787402 0.9
49 MC4 0.787402 0.87234
50 BYC 0.78125 0.9
51 KGA 0.78125 0.854167
52 3CP 0.78125 0.9
53 KFV 0.78125 0.845361
54 COF 0.78125 0.880435
55 COW 0.78125 0.89011
56 IRC 0.78125 0.910112
57 1GZ 0.78125 0.911111
58 CA8 0.78125 0.818182
59 HGG 0.78125 0.9
60 BCA 0.775194 0.89011
61 FAQ 0.775194 0.9
62 4CA 0.775194 0.89011
63 HXC 0.769231 0.922222
64 GRA 0.769231 0.9
65 TGC 0.763359 0.89011
66 2NE 0.757576 0.880435
67 CIC 0.757576 0.9
68 S0N 0.757576 0.9
69 1CZ 0.757576 0.89011
70 CO8 0.757576 0.922222
71 WCA 0.753731 0.880435
72 UCC 0.75188 0.922222
73 ST9 0.75188 0.922222
74 MFK 0.75188 0.922222
75 4CO 0.75188 0.89011
76 MYA 0.75188 0.922222
77 DCC 0.75188 0.922222
78 5F9 0.75188 0.922222
79 0FQ 0.75188 0.9
80 4KX 0.748148 0.870968
81 01A 0.746269 0.861702
82 0ET 0.746269 0.922222
83 CS8 0.740741 0.912088
84 1CV 0.740741 0.9
85 DAK 0.737226 0.891304
86 HDC 0.735294 0.922222
87 NHM 0.735294 0.922222
88 NHW 0.735294 0.922222
89 UOQ 0.735294 0.922222
90 MRR 0.729927 0.922222
91 HFQ 0.729927 0.880435
92 MRS 0.729927 0.922222
93 YNC 0.724638 0.89011
94 J5H 0.724638 0.9
95 8Z2 0.719424 0.912088
96 NHQ 0.70922 0.910112
97 01K 0.706294 0.921348
98 COD 0.704918 0.909091
99 1HA 0.699301 0.880435
100 COT 0.689655 0.9
101 F8G 0.689655 0.882979
102 CCQ 0.681159 0.902174
103 CA3 0.680272 0.9
104 7L1 0.676923 0.932584
105 CA5 0.668874 0.861702
106 93P 0.664474 0.89011
107 RMW 0.657895 0.901099
108 UCA 0.653595 0.922222
109 CO7 0.649635 0.9
110 N9V 0.64539 0.89011
111 93M 0.643312 0.89011
112 COA FLC 0.641221 0.88764
113 PAP 0.614679 0.821429
114 OXT 0.612121 0.882979
115 4BN 0.60479 0.882979
116 5TW 0.60479 0.882979
117 BUA COA 0.591549 0.868132
118 BSJ 0.590361 0.870968
119 JBT 0.578035 0.864583
120 6NA COA 0.571429 0.89011
121 HMG 0.567568 0.868132
122 DKA COA 0.56 0.89011
123 DAO COA 0.56 0.89011
124 X90 COA 0.56 0.89011
125 MYR COA 0.56 0.89011
126 EO3 COA 0.56 0.89011
127 DCR COA 0.56 0.89011
128 PLM COA 0.56 0.89011
129 A3P 0.559633 0.809524
130 PPS 0.556522 0.741935
131 0WD 0.540741 0.797753
132 ASP ASP ASP ILE NH2 CMC 0.52439 0.858696
133 3AM 0.490909 0.797619
134 ACE SER ASP ALY THR NH2 COA 0.488764 0.879121
135 PTJ 0.488189 0.882353
136 PUA 0.479167 0.788889
137 RFC 0.478261 0.901099
138 SFC 0.478261 0.901099
139 A22 0.475806 0.823529
140 A2D 0.473684 0.811765
141 5AD NJS 0.473054 0.842105
142 MET VAL ASN ALA CMC 0.469274 0.9
143 PAJ 0.468254 0.894118
144 HQG 0.467742 0.823529
145 AGS 0.466667 0.795455
146 ATR 0.466667 0.809524
147 3OD 0.465116 0.835294
148 UBG 0.4625 0.833333
149 ADP 0.461538 0.833333
150 9BG 0.457746 0.797753
151 A2R 0.456 0.823529
152 8LE 0.455285 0.858824
153 BA3 0.452991 0.811765
154 ATP 0.45 0.833333
155 HEJ 0.45 0.833333
156 NA7 0.449612 0.825581
157 OAD 0.449612 0.835294
158 AP5 0.449153 0.811765
159 B4P 0.449153 0.811765
160 APR 0.446281 0.811765
161 AR6 0.446281 0.811765
162 AQP 0.446281 0.833333
163 5FA 0.446281 0.833333
164 2A5 0.446281 0.835294
165 AN2 0.445378 0.823529
166 48N 0.442029 0.83908
167 YLP 0.442029 0.853933
168 JNT 0.44186 0.835294
169 M33 0.441667 0.845238
170 QA7 0.440945 0.858824
171 8LQ 0.440945 0.847059
172 9X8 0.438462 0.795455
173 ACE MET LEU GLY PRO NH2 COA 0.4375 0.9
174 SRP 0.436508 0.847059
175 ANP 0.435484 0.813953
176 ADQ 0.434109 0.813953
177 NDP 0.433566 0.797753
178 AT4 0.433333 0.804598
179 YLB 0.432624 0.853933
180 7D3 0.432203 0.781609
181 5AL 0.432 0.823529
182 FYA 0.431818 0.802326
183 AD9 0.430894 0.813953
184 CA0 0.429752 0.813953
185 7D4 0.429752 0.781609
186 APU 0.429577 0.795455
187 25L 0.428571 0.823529
188 A2P 0.428571 0.797619
189 ATF 0.428571 0.804598
190 PAX 0.427632 0.763441
191 NJP 0.427586 0.816092
192 F2R 0.427586 0.853933
193 8QN 0.426357 0.823529
194 ACP 0.42623 0.835294
195 KG4 0.42623 0.813953
196 8LH 0.425197 0.847059
197 ACQ 0.424 0.835294
198 PRX 0.422764 0.813953
199 AMP 0.422414 0.809524
200 A 0.422414 0.809524
201 ATP A 0.422222 0.77907
202 ATP A A A 0.422222 0.77907
203 NB8 0.421053 0.818182
204 TXA 0.421053 0.825581
205 AHX 0.419847 0.83908
206 00A 0.419847 0.766667
207 DLL 0.419847 0.802326
208 NAI 0.41844 0.786517
209 ODP 0.417808 0.788889
210 DQV 0.417266 0.823529
211 OMR 0.415493 0.842697
212 25A 0.415385 0.811765
213 OOB 0.415385 0.802326
214 9ZA 0.415385 0.848837
215 9ZD 0.415385 0.848837
216 6YZ 0.414062 0.835294
217 NPW 0.413793 0.831461
218 J4G 0.413534 0.858824
219 LAD 0.413534 0.850575
220 YLC 0.412587 0.852273
221 AMO 0.412214 0.847059
222 A1R 0.412214 0.848837
223 A3R 0.412214 0.848837
224 4AD 0.412214 0.837209
225 KMQ 0.411765 0.825581
226 FA5 0.411765 0.825581
227 B5Y 0.411765 0.795455
228 ABM 0.411765 0.833333
229 45A 0.411765 0.833333
230 TXP 0.410959 0.818182
231 BIS 0.410448 0.806818
232 1ZZ 0.410448 0.831461
233 ME8 0.410448 0.873563
234 AFH 0.410072 0.788889
235 LQJ 0.408759 0.790698
236 DAL AMP 0.407692 0.802326
237 SRA 0.40678 0.772727
238 AU1 0.406504 0.813953
239 ADX 0.406504 0.741935
240 2AM 0.405172 0.809524
241 A3G 0.403361 0.77381
242 A3T 0.403226 0.75
243 50T 0.403226 0.802326
244 WAQ 0.402985 0.806818
245 PR8 0.402985 0.840909
246 AP0 0.402778 0.797753
247 38V 0.402597 0.791209
248 TAT 0.401575 0.804598
249 GAP 0.401575 0.813953
250 T99 0.401575 0.804598
251 AYB 0.401361 0.844444
252 NZQ 0.401361 0.808989
253 CNA 0.401361 0.825581
254 YLY 0.401316 0.886364
255 1DG 0.4 0.797753
256 DG1 0.4 0.797753
257 52H 0.4 0.757895
258 APC 0.4 0.825581
Similar Ligands (3D)
Ligand no: 1; Ligand: ETB; 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 : 2RKV; Ligand: ZBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2rkv.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2RKV; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2rkv.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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