Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:452;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
MPO A:453;
Invalid;
none;
submit data
209.263 C7 H15 N O4 S C1COC...
ZBA A:454;
Valid;
none;
submit data
464.505 C24 H32 O9 CC1=C...
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: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Ligand no: 2; Ligand: ZBA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZBA 1 1
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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