Receptor
PDB id Resolution Class Description Source Keywords
2jdc 1.6 Å EC: 2.-.-.- GLYPHOSATE N-ACETYLTRANSFERASE BOUND TO OXIDIZED COA AND SULFATE BACILLUS LICHENIFORMIS GNAT GLYPHOSATE TRANSFERASE N-ACETYLTRANSFERASE
Ref.: THE MOLECULAR BASIS OF GLYPHOSATE RESISTANCE BY AN OPTIMIZED MICROBIAL ACETYLTRANSFERASE. J.BIOL.CHEM. V. 282 11446 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAO A:1147;
Valid;
none;
Ki = 9 uM
783.534 C21 H36 N7 O17 P3 S CC(C)...
SO4 A:1148;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDC 1.6 Å EC: 2.-.-.- GLYPHOSATE N-ACETYLTRANSFERASE BOUND TO OXIDIZED COA AND SULFATE BACILLUS LICHENIFORMIS GNAT GLYPHOSATE TRANSFERASE N-ACETYLTRANSFERASE
Ref.: THE MOLECULAR BASIS OF GLYPHOSATE RESISTANCE BY AN OPTIMIZED MICROBIAL ACETYLTRANSFERASE. J.BIOL.CHEM. V. 282 11446 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2JDD Ki = 0.99 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2JDC Ki = 9 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
3 2BSW - CAO C21 H36 N7 O17 P3 S 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 2JDD Ki = 0.99 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2JDC Ki = 9 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
3 2BSW - CAO C21 H36 N7 O17 P3 S 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 2JDD Ki = 0.99 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2JDC Ki = 9 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
3 2BSW - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CAO; Similar ligands found: 218
No: Ligand ECFP6 Tc MDL keys Tc
1 CAO 1 1
2 COS 0.913793 0.966292
3 ACO 0.898305 0.934066
4 COK 0.891667 0.966292
5 SOP 0.891667 0.944444
6 FYN 0.883333 0.965909
7 3KK 0.883333 0.944444
8 OXK 0.876033 0.944444
9 COA 0.871795 0.965909
10 0T1 0.871795 0.94382
11 DCA 0.87069 0.922222
12 CO6 0.868852 0.944444
13 1VU 0.868852 0.934066
14 CMC 0.868852 0.944444
15 30N 0.865546 0.946237
16 2MC 0.861789 0.904255
17 BCO 0.854839 0.944444
18 A1S 0.854839 0.944444
19 IVC 0.854839 0.955056
20 MLC 0.854839 0.944444
21 3HC 0.854839 0.955056
22 1HE 0.854839 0.923913
23 ETB 0.854701 0.89011
24 FCX 0.85124 0.913043
25 AMX 0.85 0.954545
26 COW 0.849206 0.934066
27 2KQ 0.849206 0.923913
28 CAA 0.848 0.955056
29 COO 0.848 0.944444
30 MCA 0.848 0.934066
31 HAX 0.844262 0.923077
32 SCO 0.842975 0.94382
33 CMX 0.842975 0.94382
34 SCA 0.84127 0.944444
35 YXR 0.84127 0.916667
36 YXS 0.84127 0.916667
37 MC4 0.84127 0.894737
38 2CP 0.84127 0.934066
39 FAM 0.836066 0.923077
40 IRC 0.834646 0.955056
41 BYC 0.834646 0.944444
42 1GZ 0.834646 0.934066
43 3CP 0.834646 0.944444
44 KFV 0.834646 0.867347
45 HGG 0.834646 0.944444
46 COF 0.834646 0.923913
47 BCA 0.828125 0.934066
48 FAQ 0.828125 0.944444
49 4CA 0.828125 0.934066
50 2NE 0.823077 0.923913
51 GRA 0.821705 0.944444
52 HXC 0.821705 0.923913
53 SCD 0.81746 0.94382
54 KGP 0.816 0.916667
55 MCD 0.816 0.923077
56 YZS 0.816 0.916667
57 CA6 0.816 0.896907
58 TGC 0.815385 0.934066
59 NMX 0.809524 0.875
60 CIC 0.80916 0.944444
61 1CZ 0.80916 0.934066
62 CO8 0.80916 0.923913
63 CAJ 0.80315 0.923077
64 MFK 0.80303 0.923913
65 4CO 0.80303 0.934066
66 MYA 0.80303 0.923913
67 0FQ 0.80303 0.944444
68 5F9 0.80303 0.923913
69 UCC 0.80303 0.923913
70 ST9 0.80303 0.923913
71 DCC 0.80303 0.923913
72 UOQ 0.798507 0.923913
73 NHM 0.798507 0.923913
74 NHW 0.798507 0.923913
75 0ET 0.796992 0.923913
76 01A 0.796992 0.904255
77 KGJ 0.796875 0.865979
78 HFQ 0.792593 0.923913
79 1CV 0.791045 0.944444
80 CS8 0.791045 0.913979
81 WCA 0.791045 0.923913
82 YE1 0.790698 0.933333
83 LCV 0.790698 0.907216
84 SO5 0.790698 0.907216
85 HDC 0.785185 0.923913
86 4KX 0.785185 0.913979
87 MRS 0.779412 0.923913
88 MRR 0.779412 0.923913
89 CA8 0.778626 0.896907
90 KGA 0.778626 0.857143
91 DAK 0.773723 0.913979
92 YNC 0.773723 0.934066
93 J5H 0.773723 0.944444
94 S0N 0.768657 0.923077
95 8Z2 0.768116 0.913979
96 1HA 0.758865 0.923913
97 NHQ 0.757143 0.955056
98 01K 0.741259 0.944444
99 COT 0.736111 0.944444
100 F8G 0.736111 0.885417
101 CCQ 0.729927 0.904255
102 7L1 0.728682 0.934066
103 CA3 0.726027 0.944444
104 RMW 0.713333 0.923913
105 COD 0.704 0.954545
106 CA5 0.701987 0.904255
107 CO7 0.698529 0.944444
108 93P 0.697368 0.934066
109 UCA 0.697368 0.923913
110 93M 0.675159 0.934066
111 N9V 0.669014 0.892473
112 OXT 0.642424 0.885417
113 COA FLC 0.641791 0.932584
114 BUA COA 0.638298 0.912088
115 4BN 0.634731 0.885417
116 5TW 0.634731 0.885417
117 6NA COA 0.616438 0.892473
118 JBT 0.616279 0.867347
119 HMG 0.612245 0.912088
120 PLM COA 0.604027 0.892473
121 MYR COA 0.604027 0.892473
122 EO3 COA 0.604027 0.892473
123 X90 COA 0.604027 0.892473
124 DAO COA 0.604027 0.892473
125 DKA COA 0.604027 0.892473
126 DCR COA 0.604027 0.892473
127 BSJ 0.60119 0.913979
128 PAP 0.587719 0.784091
129 ASP ASP ASP ILE NH2 CMC 0.564417 0.902174
130 A3P 0.535088 0.772727
131 PPS 0.533333 0.765957
132 RFC 0.51875 0.923913
133 SFC 0.51875 0.923913
134 0WD 0.510638 0.763441
135 ACE SER ASP ALY THR NH2 COA 0.50838 0.902174
136 MET VAL ASN ALA CMC 0.505618 0.902174
137 5AD NJS 0.476471 0.884211
138 ACE MET LEU GLY PRO NH2 COA 0.471204 0.902174
139 PTJ 0.469697 0.842697
140 3AM 0.469565 0.761364
141 A22 0.457364 0.786517
142 A2D 0.453782 0.775281
143 PUA 0.453333 0.793478
144 PAJ 0.450382 0.853933
145 HQG 0.449612 0.786517
146 AGS 0.448 0.8
147 ATR 0.448 0.772727
148 3OD 0.447761 0.797753
149 ADP 0.442623 0.795455
150 9BG 0.442177 0.763441
151 UBG 0.439759 0.817204
152 A2R 0.438462 0.786517
153 8LE 0.4375 0.820225
154 BA3 0.434426 0.775281
155 NA7 0.432836 0.829545
156 OAD 0.432836 0.797753
157 ATP 0.432 0.795455
158 HEJ 0.432 0.795455
159 AP5 0.430894 0.775281
160 B4P 0.430894 0.775281
161 AR6 0.428571 0.775281
162 5FA 0.428571 0.795455
163 AQP 0.428571 0.795455
164 2A5 0.428571 0.818182
165 APR 0.428571 0.775281
166 YLB 0.427586 0.877778
167 AN2 0.427419 0.786517
168 YLP 0.426573 0.857143
169 48N 0.426573 0.782609
170 ME8 0.426471 0.815217
171 JNT 0.425373 0.818182
172 AD9 0.425197 0.777778
173 QA7 0.424242 0.820225
174 8LQ 0.424242 0.808989
175 M33 0.424 0.786517
176 9X8 0.422222 0.78022
177 SRP 0.419847 0.808989
178 ANP 0.418605 0.777778
179 ADQ 0.41791 0.777778
180 FYA 0.416058 0.786517
181 AT4 0.416 0.808989
182 5AL 0.415385 0.786517
183 APU 0.414966 0.76087
184 AHX 0.414815 0.802198
185 7D3 0.414634 0.766667
186 NJP 0.413333 0.78022
187 F2R 0.413333 0.836957
188 25L 0.413043 0.786517
189 CA0 0.412698 0.777778
190 7D4 0.412698 0.766667
191 ATF 0.412214 0.769231
192 A2P 0.41129 0.761364
193 8QN 0.410448 0.786517
194 KG4 0.409449 0.777778
195 ACP 0.409449 0.797753
196 NDP 0.409396 0.763441
197 NPW 0.409396 0.795699
198 8LH 0.409091 0.808989
199 ACQ 0.407692 0.797753
200 B5Y 0.407143 0.76087
201 ATP A A A 0.407143 0.744444
202 ATP A 0.407143 0.744444
203 FA5 0.407143 0.788889
204 TXA 0.405797 0.788889
205 1ZZ 0.405797 0.815217
206 NB8 0.405797 0.782609
207 PAX 0.405063 0.768421
208 A 0.404959 0.772727
209 AMP 0.404959 0.772727
210 DLL 0.404412 0.766667
211 00A 0.404412 0.734043
212 DQV 0.402778 0.786517
213 OMR 0.401361 0.826087
214 9ZD 0.4 0.791209
215 25A 0.4 0.775281
216 OOB 0.4 0.766667
217 LAQ 0.4 0.815217
218 9ZA 0.4 0.791209
Similar Ligands (3D)
Ligand no: 1; Ligand: CAO; 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 : 2JDC; Ligand: CAO; 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: 2jdc.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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