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 307 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 275 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
Ligand no: 1; Ligand: ETB; Similar ligands found: 247
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 AMX 0.854701 0.931035
6 COS 0.854701 0.9
7 30N 0.854701 0.84375
8 CAO 0.854701 0.89011
9 CMX 0.847458 0.920455
10 SCO 0.847458 0.920455
11 FAM 0.840336 0.9
12 ACO 0.840336 0.932584
13 FCX 0.840336 0.89011
14 HAX 0.833333 0.9
15 FYN 0.826446 0.920455
16 3KK 0.826446 0.921348
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 CMC 0.813008 0.9
25 NMX 0.813008 0.852632
26 1VU 0.813008 0.911111
27 CO6 0.813008 0.921348
28 CAJ 0.806452 0.921348
29 SCD 0.806452 0.920455
30 2MC 0.806452 0.88172
31 YXR 0.801587 0.836735
32 YXS 0.801587 0.836735
33 3HC 0.8 0.910112
34 KGJ 0.8 0.863158
35 IVC 0.8 0.910112
36 1HE 0.8 0.922222
37 MLC 0.8 0.9
38 A1S 0.8 0.921348
39 BCO 0.8 0.9
40 2KQ 0.795276 0.922222
41 LCV 0.793651 0.828283
42 CAA 0.793651 0.910112
43 COO 0.793651 0.9
44 YE1 0.793651 0.910112
45 SO5 0.793651 0.828283
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 3CP 0.78125 0.9
51 1GZ 0.78125 0.911111
52 KFV 0.78125 0.845361
53 KGA 0.78125 0.854167
54 BYC 0.78125 0.9
55 CA8 0.78125 0.818182
56 COF 0.78125 0.880435
57 IRC 0.78125 0.910112
58 COW 0.78125 0.89011
59 HGG 0.78125 0.9
60 FAQ 0.775194 0.9
61 4CA 0.775194 0.89011
62 BCA 0.775194 0.89011
63 HXC 0.769231 0.922222
64 GRA 0.769231 0.9
65 TGC 0.763359 0.89011
66 CO8 0.757576 0.922222
67 CIC 0.757576 0.9
68 S0N 0.757576 0.9
69 1CZ 0.757576 0.89011
70 2NE 0.757576 0.880435
71 WCA 0.753731 0.880435
72 4CO 0.75188 0.89011
73 5F9 0.75188 0.922222
74 MFK 0.75188 0.922222
75 UCC 0.75188 0.922222
76 DCC 0.75188 0.922222
77 0FQ 0.75188 0.9
78 ST9 0.75188 0.922222
79 MYA 0.75188 0.922222
80 4KX 0.748148 0.870968
81 0ET 0.746269 0.922222
82 01A 0.746269 0.861702
83 CS8 0.740741 0.912088
84 1CV 0.740741 0.9
85 DAK 0.737226 0.891304
86 NHW 0.735294 0.922222
87 HDC 0.735294 0.922222
88 NHM 0.735294 0.922222
89 UOQ 0.735294 0.922222
90 MRS 0.729927 0.922222
91 MRR 0.729927 0.922222
92 HFQ 0.729927 0.880435
93 J5H 0.724638 0.9
94 YNC 0.724638 0.89011
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 F8G 0.689655 0.882979
101 COT 0.689655 0.9
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 UCA 0.653595 0.922222
108 CO7 0.649635 0.9
109 N9V 0.64539 0.89011
110 93M 0.643312 0.89011
111 COA FLC 0.641221 0.88764
112 PAP 0.614679 0.821429
113 OXT 0.612121 0.882979
114 4BN 0.60479 0.882979
115 5TW 0.60479 0.882979
116 BSJ 0.590361 0.870968
117 JBT 0.578035 0.864583
118 HMG 0.567568 0.868132
119 COA PLM 0.56 0.89011
120 PLM COA 0.56 0.89011
121 A3P 0.559633 0.809524
122 PPS 0.556522 0.741935
123 0WD 0.540741 0.797753
124 ASP ASP ASP ILE CMC NH2 0.52439 0.858696
125 3AM 0.490909 0.797619
126 ACE SER ASP ALY THR NH2 COA 0.488764 0.879121
127 PTJ 0.488189 0.882353
128 PUA 0.479167 0.788889
129 SFC 0.478261 0.901099
130 RFC 0.478261 0.901099
131 191 0.477124 0.818182
132 A22 0.475806 0.823529
133 A2D 0.473684 0.811765
134 PAJ 0.468254 0.894118
135 HQG 0.467742 0.823529
136 ATR 0.466667 0.809524
137 AGS 0.466667 0.795455
138 SAP 0.466667 0.795455
139 3OD 0.465116 0.835294
140 ADP 0.461538 0.833333
141 9BG 0.457746 0.797753
142 A2R 0.456 0.823529
143 8LE 0.455285 0.858824
144 BA3 0.452991 0.811765
145 HEJ 0.45 0.833333
146 ATP 0.45 0.833333
147 NA7 0.449612 0.825581
148 OAD 0.449612 0.835294
149 AP5 0.449153 0.811765
150 B4P 0.449153 0.811765
151 APR 0.446281 0.811765
152 AR6 0.446281 0.811765
153 2A5 0.446281 0.835294
154 5FA 0.446281 0.833333
155 AQP 0.446281 0.833333
156 AN2 0.445378 0.823529
157 YLP 0.442029 0.853933
158 48N 0.442029 0.83908
159 M33 0.441667 0.845238
160 8LQ 0.440945 0.847059
161 9X8 0.438462 0.795455
162 SRP 0.436508 0.847059
163 ANP 0.435484 0.813953
164 ADQ 0.434109 0.813953
165 NDP 0.433566 0.797753
166 AT4 0.433333 0.804598
167 YLB 0.432624 0.853933
168 7D3 0.432203 0.781609
169 5AL 0.432 0.823529
170 FYA 0.431818 0.802326
171 AD9 0.430894 0.813953
172 CA0 0.429752 0.813953
173 7D4 0.429752 0.781609
174 APU 0.429577 0.795455
175 25L 0.428571 0.823529
176 ATF 0.428571 0.804598
177 A2P 0.428571 0.797619
178 PAX 0.427632 0.763441
179 NJP 0.427586 0.816092
180 F2R 0.427586 0.853933
181 A A A 0.427481 0.781609
182 8QN 0.426357 0.823529
183 KG4 0.42623 0.813953
184 ACP 0.42623 0.835294
185 8LH 0.425197 0.847059
186 ACQ 0.424 0.835294
187 PRX 0.422764 0.813953
188 A 0.422414 0.809524
189 AMP 0.422414 0.809524
190 ATP A A A 0.422222 0.77907
191 ATP A 0.422222 0.77907
192 NB8 0.421053 0.818182
193 TXA 0.421053 0.825581
194 AHX 0.419847 0.83908
195 00A 0.419847 0.766667
196 DLL 0.419847 0.802326
197 NAI 0.41844 0.786517
198 ODP 0.417808 0.788889
199 DQV 0.417266 0.823529
200 OMR 0.415493 0.842697
201 9ZD 0.415385 0.848837
202 25A 0.415385 0.811765
203 9ZA 0.415385 0.848837
204 OOB 0.415385 0.802326
205 6YZ 0.414062 0.835294
206 NPW 0.413793 0.831461
207 A A 0.413534 0.790698
208 J4G 0.413534 0.858824
209 LAD 0.413534 0.850575
210 YLC 0.412587 0.852273
211 AMO 0.412214 0.847059
212 A1R 0.412214 0.848837
213 A3R 0.412214 0.848837
214 4AD 0.412214 0.837209
215 ABM 0.411765 0.833333
216 FA5 0.411765 0.825581
217 45A 0.411765 0.833333
218 B5Y 0.411765 0.795455
219 YAP 0.411765 0.816092
220 TXP 0.410959 0.818182
221 ME8 0.410448 0.873563
222 1ZZ 0.410448 0.831461
223 BIS 0.410448 0.806818
224 AFH 0.410072 0.788889
225 LQJ 0.408759 0.790698
226 DAL AMP 0.407692 0.802326
227 SRA 0.40678 0.772727
228 AU1 0.406504 0.813953
229 ADX 0.406504 0.741935
230 2AM 0.405172 0.809524
231 A3G 0.403361 0.77381
232 A3T 0.403226 0.75
233 50T 0.403226 0.802326
234 PR8 0.402985 0.840909
235 WAQ 0.402985 0.806818
236 AP0 0.402778 0.797753
237 T99 0.401575 0.804598
238 TAT 0.401575 0.804598
239 GAP 0.401575 0.813953
240 NZQ 0.401361 0.808989
241 AYB 0.401361 0.844444
242 CNA 0.401361 0.825581
243 YLY 0.401316 0.886364
244 52H 0.4 0.757895
245 APC 0.4 0.825581
246 DG1 0.4 0.797753
247 1DG 0.4 0.797753
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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