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 236 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 211 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 166 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: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 ETB 1 1
2 DCA 0.892857 0.942529
3 COA 0.877193 0.920455
4 0T1 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 SCO 0.847458 0.920455
10 CMX 0.847458 0.920455
11 FCX 0.840336 0.89011
12 FAM 0.840336 0.9
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 OXK 0.819672 0.9
18 MCD 0.819672 0.943182
19 CA6 0.819672 0.875
20 COK 0.819672 0.9
21 SOP 0.819672 0.921348
22 NMX 0.813008 0.852632
23 CO6 0.813008 0.921348
24 1VU 0.813008 0.911111
25 CMC 0.813008 0.9
26 2MC 0.806452 0.88172
27 SCD 0.806452 0.920455
28 CAJ 0.806452 0.921348
29 MLC 0.8 0.9
30 1HE 0.8 0.922222
31 BCO 0.8 0.9
32 IVC 0.8 0.910112
33 A1S 0.8 0.921348
34 3HC 0.8 0.910112
35 2KQ 0.795276 0.922222
36 COO 0.793651 0.9
37 CAA 0.793651 0.910112
38 YE1 0.793651 0.910112
39 MCA 0.793651 0.911111
40 2CP 0.787402 0.911111
41 SCA 0.787402 0.9
42 MC4 0.787402 0.87234
43 COF 0.78125 0.880435
44 CA8 0.78125 0.818182
45 BYC 0.78125 0.9
46 1GZ 0.78125 0.911111
47 COW 0.78125 0.89011
48 IRC 0.78125 0.910112
49 3CP 0.78125 0.9
50 HGG 0.78125 0.9
51 4CA 0.775194 0.89011
52 FAQ 0.775194 0.9
53 BCA 0.775194 0.89011
54 HXC 0.769231 0.922222
55 GRA 0.769231 0.9
56 TGC 0.763359 0.89011
57 CIC 0.757576 0.9
58 2NE 0.757576 0.880435
59 CO8 0.757576 0.922222
60 1CZ 0.757576 0.89011
61 S0N 0.757576 0.9
62 WCA 0.753731 0.880435
63 MFK 0.75188 0.922222
64 0FQ 0.75188 0.9
65 MYA 0.75188 0.922222
66 DCC 0.75188 0.922222
67 UCC 0.75188 0.922222
68 4CO 0.75188 0.89011
69 ST9 0.75188 0.922222
70 5F9 0.75188 0.922222
71 4KX 0.748148 0.870968
72 0ET 0.746269 0.922222
73 01A 0.746269 0.861702
74 1CV 0.740741 0.9
75 CS8 0.740741 0.912088
76 DAK 0.737226 0.891304
77 UOQ 0.735294 0.922222
78 HDC 0.735294 0.922222
79 NHM 0.735294 0.922222
80 NHW 0.735294 0.922222
81 MRS 0.729927 0.922222
82 MRR 0.729927 0.922222
83 HFQ 0.729927 0.880435
84 YNC 0.724638 0.89011
85 8Z2 0.719424 0.912088
86 NHQ 0.70922 0.910112
87 01K 0.706294 0.921348
88 COD 0.704918 0.909091
89 1HA 0.699301 0.880435
90 COT 0.689655 0.9
91 CCQ 0.681159 0.902174
92 CA3 0.680272 0.9
93 CA5 0.668874 0.861702
94 93P 0.664474 0.89011
95 UCA 0.653595 0.922222
96 CO7 0.649635 0.9
97 93M 0.643312 0.89011
98 PAP 0.614679 0.821429
99 OXT 0.612121 0.882979
100 5TW 0.60479 0.882979
101 4BN 0.60479 0.882979
102 BSJ 0.590361 0.870968
103 JBT 0.578035 0.864583
104 HMG 0.567568 0.868132
105 COA PLM 0.56 0.89011
106 COA MYR 0.56 0.89011
107 PLM COA 0.56 0.89011
108 A3P 0.559633 0.809524
109 PPS 0.556522 0.741935
110 0WD 0.540741 0.797753
111 3AM 0.490909 0.797619
112 PTJ 0.488189 0.882353
113 ACE SER ASP ALY THR NH2 COA 0.483516 0.879121
114 PUA 0.479167 0.788889
115 RFC 0.478261 0.901099
116 SFC 0.478261 0.901099
117 191 0.477124 0.818182
118 A22 0.475806 0.823529
119 A2D 0.473684 0.811765
120 PAJ 0.468254 0.894118
121 SAP 0.466667 0.795455
122 ATR 0.466667 0.809524
123 AGS 0.466667 0.795455
124 3OD 0.465116 0.835294
125 ADP 0.461538 0.833333
126 A2R 0.456 0.823529
127 BA3 0.452991 0.811765
128 ATP 0.45 0.833333
129 OAD 0.449612 0.835294
130 NA7 0.449612 0.825581
131 B4P 0.449153 0.811765
132 AP5 0.449153 0.811765
133 AQP 0.446281 0.833333
134 2A5 0.446281 0.835294
135 APR 0.446281 0.811765
136 5FA 0.446281 0.833333
137 AR6 0.446281 0.811765
138 AN2 0.445378 0.823529
139 48N 0.442029 0.83908
140 YLP 0.442029 0.853933
141 M33 0.441667 0.845238
142 SRP 0.436508 0.847059
143 ANP 0.435484 0.813953
144 ADQ 0.434109 0.813953
145 NDP 0.433566 0.797753
146 YLB 0.432624 0.853933
147 7D3 0.432203 0.781609
148 5AL 0.432 0.823529
149 FYA 0.431818 0.802326
150 AD9 0.430894 0.813953
151 CA0 0.429752 0.813953
152 7D4 0.429752 0.781609
153 APU 0.429577 0.795455
154 ATF 0.428571 0.804598
155 A2P 0.428571 0.797619
156 25L 0.428571 0.823529
157 PAX 0.427632 0.763441
158 NJP 0.427586 0.816092
159 A A A 0.427481 0.781609
160 8QN 0.426357 0.823529
161 ACP 0.42623 0.835294
162 ACQ 0.424 0.835294
163 PRX 0.422764 0.813953
164 A 0.422414 0.809524
165 AMP 0.422414 0.809524
166 ATP A A A 0.422222 0.77907
167 NB8 0.421053 0.818182
168 TXA 0.421053 0.825581
169 AHX 0.419847 0.83908
170 DLL 0.419847 0.802326
171 00A 0.419847 0.766667
172 NAI 0.41844 0.786517
173 ODP 0.417808 0.788889
174 OMR 0.415493 0.842697
175 OOB 0.415385 0.802326
176 25A 0.415385 0.811765
177 NPW 0.413793 0.831461
178 A A 0.413534 0.790698
179 LAD 0.413534 0.850575
180 YLC 0.412587 0.852273
181 4AD 0.412214 0.837209
182 A1R 0.412214 0.848837
183 AMO 0.412214 0.847059
184 YAP 0.411765 0.816092
185 ABM 0.411765 0.833333
186 FA5 0.411765 0.825581
187 TXP 0.410959 0.818182
188 ME8 0.410448 0.873563
189 BIS 0.410448 0.806818
190 1ZZ 0.410448 0.831461
191 AFH 0.410072 0.788889
192 SRA 0.40678 0.772727
193 AU1 0.406504 0.813953
194 ADX 0.406504 0.741935
195 2AM 0.405172 0.809524
196 A3G 0.403361 0.77381
197 A3T 0.403226 0.75
198 50T 0.403226 0.802326
199 WAQ 0.402985 0.806818
200 PR8 0.402985 0.840909
201 AP0 0.402778 0.797753
202 TAT 0.401575 0.804598
203 GAP 0.401575 0.813953
204 CNA 0.401361 0.825581
205 NZQ 0.401361 0.808989
206 AYB 0.401361 0.844444
207 YLY 0.401316 0.886364
208 52H 0.4 0.757895
209 APC 0.4 0.825581
210 DG1 0.4 0.797753
211 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: 101
This union binding pocket(no: 1) in the query (biounit: 2rkv.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.002811 0.4333 None
2 2G30 ALA ALA PHE 0.001774 0.43624 1.16279
3 5HP8 PYR 0.01571 0.41907 1.6129
4 3ACL 3F1 0.009305 0.42396 1.68919
5 2FY3 CHT 0.00007883 0.46392 1.77384
6 2VFT SOR 0.04101 0.40219 1.89573
7 5FWJ MMK 0.02468 0.4176 1.99557
8 4U60 SIA GAL NGA 0.02369 0.42238 2.14286
9 4U60 SIA 0.02608 0.42183 2.14286
10 3CV2 COA 0.03526 0.41305 2.21729
11 5CX6 CDP 0.04998 0.40727 2.21729
12 4IV9 TSR 0.03473 0.40389 2.21729
13 2WA4 069 0.0146 0.42167 2.29226
14 1GPM AMP 0.01004 0.43129 2.43902
15 4CJN QNZ 0.049 0.40662 2.43902
16 5H9P TD2 0.03975 0.41037 2.53165
17 5C3R HMU 0.02413 0.4039 2.62391
18 5C3R AKG 0.02413 0.4039 2.62391
19 1T7Q 152 0.00001924 0.45475 2.66075
20 1T7Q COA 0.00001924 0.45475 2.66075
21 1AUA BOG 0.03191 0.41563 2.7027
22 3JQ3 ADP 0.0269 0.41178 2.73224
23 2IF8 ADP 0.04205 0.40903 2.75482
24 3I54 CMP 0.02788 0.40084 2.81124
25 5MRH Q9Z 0.03074 0.4125 2.88248
26 5SXS NIZ 0.0353 0.4009 2.88248
27 2HK9 SKM 0.009643 0.44637 2.90909
28 2QHS OCA 0.03435 0.40623 2.95359
29 3B9Q MLI 0.04031 0.40431 2.98013
30 1JU4 BEZ 0.04207 0.40568 3.10421
31 5LUN OGA 0.007337 0.4504 3.125
32 1HFU NAG NDG 0.03873 0.42825 3.32594
33 2QHV OC9 0.02915 0.41374 3.33333
34 1OFL NGK GCD 0.01254 0.43471 3.54767
35 4CYD CMP 0.02831 0.40051 3.55556
36 2YIP YIO 0.02875 0.42501 3.62319
37 4IAW LIZ 0.0145 0.42573 3.7234
38 2GPT SKM 0.0446 0.40762 3.82409
39 3MBI HSX 0.03155 0.4119 3.83275
40 4ONT SIA GAL BGC 0.01812 0.43196 3.87597
41 5JSP DQY 0.04109 0.41025 3.9801
42 1ULE GLA GAL NAG 0.02744 0.41262 4
43 2XG5 EC5 0.01142 0.43298 4.04624
44 2XG5 EC2 0.01142 0.43298 4.04624
45 1SQL GUN 0.0411 0.40754 4.10959
46 3PDT ADP 0.03222 0.40088 4.36364
47 4P83 U5P 0.02695 0.41173 4.3956
48 2RCU BUJ 0.0004463 0.44099 4.65632
49 3DWQ NGC GAL NGA POL AZI 0.03903 0.41311 4.7619
50 4ITH RCM 0.01186 0.40621 4.7619
51 4MPO AMP 0.005733 0.44847 5.22876
52 1Q23 FUA 0.00585 0.42312 5.47945
53 5LNE A2G GAL 0.03198 0.4168 5.4878
54 5DYO FLU 0.02516 0.42411 5.50459
55 4K6B GLU 0.03269 0.41505 5.59006
56 3PUR 2HG 0.01707 0.43126 5.76497
57 4OUJ LBT 0.03863 0.40579 5.86319
58 3CTR MGP 0.03884 0.4164 5.94059
59 4C2C ALA ALA ALA 0.0277 0.41679 6.05381
60 4UYW H1S 0.004685 0.45986 6.20843
61 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.0151 0.43915 6.42857
62 2C5S AMP 0.01702 0.42619 6.53753
63 2AXR ABL 0.02515 0.42241 6.56064
64 4K3H 1OM 0.01413 0.4057 6.77966
65 3NZ1 3NY 0.0197 0.43258 6.89655
66 2BKX F6R 0.03016 0.40232 7.02479
67 4WOE ADP 0.017 0.43295 7.31707
68 2BVE PH5 0.01223 0.4378 7.56302
69 1FHX 4IP 0.04007 0.41018 7.75194
70 4TUZ 36J 0.0305 0.4054 7.84314
71 4DSU BZI 0.00203 0.48316 7.93651
72 2GC0 PAN 0.01357 0.41269 7.97872
73 1XL8 152 0.02778 0.41906 7.98226
74 1XL8 OCB 0.01322 0.40411 7.98226
75 4XBA 5GP 0.03221 0.40089 8
76 1DZK PRZ 0.02914 0.40307 8.28025
77 1SN0 T44 0.03246 0.40402 8.46154
78 5KEW 6SB 0.004041 0.46649 8.51064
79 5AEW BNL 0.03072 0.40877 8.64745
80 5FUI APY 0.005223 0.45128 9.09091
81 4R38 RBF 0.01282 0.40762 9.28571
82 3ZJX BOG 0.03821 0.41293 9.68858
83 4EMV 0R9 0.01375 0.40925 10.177
84 3KFF XBT 0.02406 0.42234 11.1111
85 3KFF ZBT 0.02406 0.42234 11.1111
86 1EPB REA 0.02525 0.40293 11.5854
87 3SAO DBH 0.006318 0.45828 11.875
88 5LDQ NAP 0.02697 0.41963 12.4294
89 3CQL NAG 0.04857 0.40149 12.7572
90 4NB5 2JT 0.008958 0.4179 12.8655
91 3UEC ALA ARG TPO LYS 0.01019 0.4521 13.0137
92 2OS2 OGA 0.03798 0.41242 13.1234
93 2YBP 2HG 0.04272 0.40939 13.1234
94 1I7M CG 0.01336 0.43177 13.4328
95 4JH6 FCN 0.03722 0.40805 13.7681
96 2CBO TH2 0.0499 0.40175 13.913
97 5TVF CGQ 0.007592 0.43601 16.4706
98 3H0L ADP 0.007247 0.44584 20.2128
99 5KJU 6TO 0.004161 0.42983 27.4827
100 5KJW 53C 0.00009996 0.55946 28.5714
101 3IWD M2T 0.02441 0.42199 38.7097
Pocket No.: 2; Query (leader) PDB : 2RKV; Ligand: COA; Similar sites found: 97
This union binding pocket(no: 2) in the query (biounit: 2rkv.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.002485 0.4333 None
2 2G30 ALA ALA PHE 0.001563 0.43624 1.16279
3 5HP8 PYR 0.01401 0.41907 1.6129
4 2FY3 CHT 0.00005611 0.46503 1.77384
5 5FWJ MMK 0.04545 0.40039 1.99557
6 4U60 SIA 0.02123 0.42358 2.14286
7 4U60 SIA GAL NGA 0.02179 0.42159 2.14286
8 3ZGJ RMN 0.01078 0.43341 2.15633
9 3CV2 COA 0.03132 0.41305 2.21729
10 5CX6 CDP 0.04426 0.40727 2.21729
11 2WA4 069 0.01258 0.42167 2.29226
12 5H9P TD2 0.03633 0.40949 2.53165
13 1TZD ADP 0.02394 0.41986 2.54545
14 1SES AMP 0.0329 0.40786 2.61283
15 5C3R AKG 0.0205 0.40418 2.62391
16 5C3R HMU 0.0205 0.40418 2.62391
17 1T7Q 152 0.00001205 0.45192 2.66075
18 1T7Q COA 0.00001205 0.45192 2.66075
19 3VSV XYS 0.02638 0.41753 2.66075
20 1AUA BOG 0.03517 0.41026 2.7027
21 4XMF HSM 0.01267 0.4039 2.71739
22 5MRH Q9Z 0.01618 0.42415 2.88248
23 3DOO SKM 0.048 0.40324 2.88809
24 3B9Q MLI 0.03612 0.40431 2.98013
25 1JU4 BEZ 0.03744 0.40568 3.10421
26 5LUN OGA 0.006347 0.4504 3.125
27 1HFU NAG NDG 0.03512 0.42825 3.32594
28 1OFL NGK GCD 0.01103 0.43471 3.54767
29 2YIP YIO 0.02558 0.42501 3.62319
30 5LFV SIA GAL NAG 0.002512 0.47678 3.78549
31 5TH5 MET 0.04901 0.40296 3.80228
32 2GPT SKM 0.04258 0.40572 3.82409
33 3MBI HSX 0.02761 0.4119 3.83275
34 4ONT SIA GAL BGC 0.01593 0.43196 3.87597
35 5JSP DQY 0.03631 0.41025 3.9801
36 1ULE GLA GAL NAG 0.0244 0.41262 4
37 2XG5 EC5 0.006934 0.43919 4.04624
38 2XG5 EC2 0.006934 0.43919 4.04624
39 1SQL GUN 0.03644 0.40754 4.10959
40 2CYB TYR 0.04907 0.40232 4.64396
41 2RCU BUJ 0.0002581 0.45816 4.65632
42 3DWQ NGC GAL NGA POL AZI 0.04186 0.40851 4.7619
43 5D3X 4IP 0.02579 0.41324 4.79042
44 3WLV AZA 0.03446 0.41074 5.12821
45 4MPO AMP 0.004547 0.45937 5.22876
46 2FVK DUC 0.04787 0.40298 5.32151
47 1Q23 FUA 0.005456 0.42105 5.47945
48 5DYO FLU 0.03063 0.41689 5.50459
49 4K6B GLU 0.02872 0.41505 5.59006
50 3ITA AIC 0.009446 0.43736 5.68182
51 3N9Q OGA 0.04342 0.40647 5.76497
52 4OUJ LBT 0.0346 0.40579 5.86319
53 3RGA LSB 0.01832 0.40652 6.00707
54 4C2C ALA ALA ALA 0.02464 0.41679 6.05381
55 4UYW H1S 0.004179 0.45986 6.20843
56 2C5S AMP 0.01801 0.4217 6.53753
57 5KIQ SIA GAL NAG FUC 0.02066 0.42551 6.59898
58 2R0D 4IP 0.04194 0.40225 6.65188
59 4K3H 1OM 0.01328 0.40367 6.77966
60 3NZ1 3NY 0.0439 0.40897 6.89655
61 5FPE 3TR 0.02789 0.42162 6.97674
62 3A16 PXO 0.0109 0.42821 7.23861
63 4WOE ADP 0.01488 0.43295 7.31707
64 2BVE PH5 0.0108 0.4378 7.56302
65 1FHX 4IP 0.03528 0.41018 7.75194
66 4TUZ 36J 0.02806 0.40415 7.84314
67 4DSU BZI 0.001749 0.48316 7.93651
68 2GC0 PAN 0.01157 0.41269 7.97872
69 1XL8 152 0.02444 0.41906 7.98226
70 1XL8 OCB 0.01005 0.40612 7.98226
71 5UDS ATP 0.02339 0.41181 8.04196
72 1DZK PRZ 0.02566 0.40271 8.28025
73 1SN0 T44 0.03366 0.40016 8.46154
74 5KEW 6SB 0.01673 0.42905 8.51064
75 5FUI APY 0.004617 0.45128 9.09091
76 3QDU CBS CBS 0.04474 0.40652 9.09091
77 4KBA 1QM 0.01912 0.42032 9.36556
78 3SJK LYS PRO VAL LEU ARG THR ALA 0.04754 0.40323 10.5263
79 3KFF XBT 0.01993 0.42365 11.1111
80 3KFF ZBT 0.01993 0.42365 11.1111
81 1EPB REA 0.02176 0.40293 11.5854
82 3SAO DBH 0.005546 0.45828 11.875
83 5LDQ NAP 0.02364 0.41963 12.4294
84 3CQL NAG 0.04385 0.40104 12.7572
85 3UEC ALA ARG TPO LYS 0.008947 0.4521 13.0137
86 2YBP 2HG 0.04279 0.40619 13.1234
87 2OS2 OGA 0.04325 0.40592 13.1234
88 1I7M CG 0.0125 0.43004 13.4328
89 4JH6 FCN 0.03264 0.40805 13.7681
90 2Y91 98J 0.04581 0.40234 13.9623
91 1PTR PRB 0.01192 0.43134 14
92 1N13 AG2 0.04689 0.40485 15.3846
93 5TVF CGQ 0.006513 0.43596 16.4706
94 3H0L ADP 0.01895 0.42053 20.2128
95 5KJU 6TO 0.003682 0.42872 27.4827
96 5KJW 53C 0.00008394 0.55946 28.5714
97 3IWD M2T 0.03375 0.40521 38.7097
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