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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 269 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 237 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 187 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
Ligand no: 1; Ligand: CAO; Similar ligands found: 189
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 1VU 0.868852 0.934066
13 CO6 0.868852 0.944444
14 CMC 0.868852 0.944444
15 30N 0.865546 0.946237
16 2MC 0.861789 0.904255
17 1HE 0.854839 0.923913
18 MLC 0.854839 0.944444
19 3HC 0.854839 0.955056
20 BCO 0.854839 0.944444
21 A1S 0.854839 0.944444
22 IVC 0.854839 0.955056
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 COO 0.848 0.944444
29 MCA 0.848 0.934066
30 CAA 0.848 0.955056
31 HAX 0.844262 0.923077
32 CMX 0.842975 0.94382
33 SCO 0.842975 0.94382
34 2CP 0.84127 0.934066
35 MC4 0.84127 0.894737
36 SCA 0.84127 0.944444
37 FAM 0.836066 0.923077
38 3CP 0.834646 0.944444
39 HGG 0.834646 0.944444
40 BYC 0.834646 0.944444
41 1GZ 0.834646 0.934066
42 COF 0.834646 0.923913
43 IRC 0.834646 0.955056
44 FAQ 0.828125 0.944444
45 4CA 0.828125 0.934066
46 BCA 0.828125 0.934066
47 2NE 0.823077 0.923913
48 HXC 0.821705 0.923913
49 GRA 0.821705 0.944444
50 SCD 0.81746 0.94382
51 CA6 0.816 0.896907
52 MCD 0.816 0.923077
53 TGC 0.815385 0.934066
54 NMX 0.809524 0.875
55 CIC 0.80916 0.944444
56 CO8 0.80916 0.923913
57 1CZ 0.80916 0.934066
58 CAJ 0.80315 0.923077
59 MYA 0.80303 0.923913
60 0FQ 0.80303 0.944444
61 UCC 0.80303 0.923913
62 ST9 0.80303 0.923913
63 5F9 0.80303 0.923913
64 DCC 0.80303 0.923913
65 MFK 0.80303 0.923913
66 4CO 0.80303 0.934066
67 NHW 0.798507 0.923913
68 UOQ 0.798507 0.923913
69 NHM 0.798507 0.923913
70 0ET 0.796992 0.923913
71 01A 0.796992 0.904255
72 HFQ 0.792593 0.923913
73 WCA 0.791045 0.923913
74 CS8 0.791045 0.913979
75 1CV 0.791045 0.944444
76 YE1 0.790698 0.933333
77 HDC 0.785185 0.923913
78 4KX 0.785185 0.913979
79 MRS 0.779412 0.923913
80 MRR 0.779412 0.923913
81 CA8 0.778626 0.896907
82 YNC 0.773723 0.934066
83 DAK 0.773723 0.913979
84 S0N 0.768657 0.923077
85 8Z2 0.768116 0.913979
86 1HA 0.758865 0.923913
87 NHQ 0.757143 0.955056
88 01K 0.741259 0.944444
89 F8G 0.736111 0.885417
90 COT 0.736111 0.944444
91 CCQ 0.729927 0.904255
92 7L1 0.728682 0.934066
93 CA3 0.726027 0.944444
94 COD 0.704 0.954545
95 CA5 0.701987 0.904255
96 CO7 0.698529 0.944444
97 93P 0.697368 0.934066
98 UCA 0.697368 0.923913
99 93M 0.675159 0.934066
100 OXT 0.642424 0.885417
101 4BN 0.634731 0.885417
102 5TW 0.634731 0.885417
103 JBT 0.616279 0.867347
104 HMG 0.612245 0.912088
105 COA PLM 0.604027 0.892473
106 PLM COA 0.604027 0.892473
107 BSJ 0.60119 0.913979
108 PAP 0.587719 0.784091
109 ASP ASP ASP ILE CMC NH2 0.564417 0.902174
110 A3P 0.535088 0.772727
111 PPS 0.533333 0.765957
112 191 0.519737 0.84
113 RFC 0.51875 0.923913
114 SFC 0.51875 0.923913
115 0WD 0.510638 0.763441
116 ACE SER ASP ALY THR NH2 COA 0.50838 0.902174
117 PTJ 0.469697 0.842697
118 3AM 0.469565 0.761364
119 A22 0.457364 0.786517
120 A2D 0.453782 0.775281
121 PUA 0.453333 0.793478
122 PAJ 0.450382 0.853933
123 AGS 0.448 0.8
124 SAP 0.448 0.8
125 ATR 0.448 0.772727
126 3OD 0.447761 0.797753
127 ADP 0.442623 0.795455
128 A2R 0.438462 0.786517
129 BA3 0.434426 0.775281
130 OAD 0.432836 0.797753
131 NA7 0.432836 0.829545
132 ATP 0.432 0.795455
133 HEJ 0.432 0.795455
134 AP5 0.430894 0.775281
135 B4P 0.430894 0.775281
136 AR6 0.428571 0.775281
137 APR 0.428571 0.775281
138 2A5 0.428571 0.818182
139 5FA 0.428571 0.795455
140 AQP 0.428571 0.795455
141 YLB 0.427586 0.877778
142 AN2 0.427419 0.786517
143 48N 0.426573 0.782609
144 YLP 0.426573 0.857143
145 ME8 0.426471 0.815217
146 AD9 0.425197 0.777778
147 M33 0.424 0.786517
148 9X8 0.422222 0.78022
149 SRP 0.419847 0.808989
150 ANP 0.418605 0.777778
151 ADQ 0.41791 0.777778
152 FYA 0.416058 0.786517
153 AT4 0.416 0.808989
154 5AL 0.415385 0.786517
155 APU 0.414966 0.76087
156 AHX 0.414815 0.802198
157 7D3 0.414634 0.766667
158 F2R 0.413333 0.836957
159 NJP 0.413333 0.78022
160 25L 0.413043 0.786517
161 CA0 0.412698 0.777778
162 7D4 0.412698 0.766667
163 ATF 0.412214 0.769231
164 A A A 0.411765 0.786517
165 A2P 0.41129 0.761364
166 8QN 0.410448 0.786517
167 ACP 0.409449 0.797753
168 NPW 0.409396 0.795699
169 NDP 0.409396 0.763441
170 ACQ 0.407692 0.797753
171 ATP A A A 0.407143 0.744444
172 B5Y 0.407143 0.76087
173 YAP 0.407143 0.78022
174 FA5 0.407143 0.788889
175 NB8 0.405797 0.782609
176 1ZZ 0.405797 0.815217
177 TXA 0.405797 0.788889
178 PAX 0.405063 0.768421
179 A 0.404959 0.772727
180 AMP 0.404959 0.772727
181 DLL 0.404412 0.766667
182 00A 0.404412 0.734043
183 DQV 0.402778 0.786517
184 OMR 0.401361 0.826087
185 LAQ 0.4 0.815217
186 9ZA 0.4 0.791209
187 9ZD 0.4 0.791209
188 OOB 0.4 0.766667
189 25A 0.4 0.775281
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: 176
This union binding pocket(no: 1) in the query (biounit: 2jdc.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2D2F ADP None
2 2AWN ADP None
3 3CQL NAG None
4 5W8E SXZ None
5 5W8E ADE None
6 1XX6 ADP None
7 3KP6 SAL None
8 5URY PAM None
9 4U9W COA None
10 1SVI GDP None
11 2WJG GDP None
12 6CFC BLG 1.36986
13 3R51 MMA 1.36986
14 2X77 GDP 2.05479
15 5XQL C2E 2.05479
16 5NC1 NAG 2.1097
17 2WQ4 SFU 2.5641
18 2QQD AG2 2.67857
19 2B4B COA 2.73973
20 2Q4V ACO 2.73973
21 2B4D COA 2.73973
22 4R2I ANP 2.73973
23 2JEV NHQ 2.73973
24 2VBQ BSJ 3.0303
25 4UWJ 7L5 3.42466
26 4UWJ MYA 3.42466
27 3RC3 ANP 3.42466
28 1T5C ADP 3.42466
29 3PQC GDP 3.42466
30 1XP8 AGS 3.42466
31 5H20 GLC 3.6036
32 2H5Z CTO 4.09836
33 5HGZ ACO 4.10959
34 5HH0 COA 4.10959
35 1BOB ACO 4.10959
36 3PPQ CHT 4.10959
37 1PNF NDG NAG 4.10959
38 2VZZ SCA 4.10959
39 5CQG 55C 4.10959
40 5U32 GDP 4.10959
41 5YT0 GDP 4.10959
42 1V9A SAH 4.1841
43 5XXS COA 4.54545
44 4B5P ACO 4.79452
45 4R3L COA 4.79452
46 5MU6 KFK 4.79452
47 5MU6 MYA 4.79452
48 3PMA SCR 4.79452
49 1B0U ATP 4.79452
50 5YV5 ADP 4.79452
51 1YQT ADP 4.79452
52 2WPB ZZI 4.79452
53 4YMU ATP 4.79452
54 3BP1 GUN 4.79452
55 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.79452
56 2ED4 NAD 4.79452
57 2QN6 GDP 4.79452
58 2IL4 COA 4.85437
59 4CRZ ACO 4.8951
60 1W55 GPP 5.47945
61 2WSA MYA 5.47945
62 2WSA 646 5.47945
63 6BA2 7KM 5.47945
64 5GVR LMR 5.47945
65 5H4S RAM 5.47945
66 2X1E X1E 5.47945
67 4IHQ ADP 5.47945
68 2FAH MLA 5.47945
69 1KZL CRM 5.47945
70 2OI2 DP6 5.47945
71 1N71 COA 6.16438
72 4PSW COA 6.16438
73 5GK9 ACO 6.16438
74 6EDV COA 6.16438
75 1JJ7 ADP 6.16438
76 1LVG ADP 6.16438
77 2ZPA ACO 6.84932
78 4KVX ACO 6.84932
79 4RI1 ACO 6.84932
80 4H6U ACO 6.84932
81 3P2H NOO 6.84932
82 2PZE ATP 6.84932
83 4WZ6 ATP 6.84932
84 3B9Q MLI 6.84932
85 3R96 ACO 6.84932
86 3R96 AMP 6.84932
87 4NON GDP 6.84932
88 5EHS 2JJ 6.84932
89 5EHS 5OY 6.84932
90 3LN9 FLC 7.19424
91 3TE4 ACO 7.53425
92 5K04 COA 7.53425
93 1S7N COA 7.53425
94 4U00 ADP 7.53425
95 1IYK MYA 7.53425
96 2OG2 MLI 7.53425
97 1H16 DTL 7.53425
98 6C0B PAM 7.53425
99 4NRT 2NG 7.53425
100 4AG5 ADP 7.53425
101 5FH7 5XL 8.06452
102 3D2M COA 8.21918
103 2CBZ ATP 8.21918
104 3BIY 01K 8.21918
105 5M04 GDP 8.21918
106 3LRE ADP 8.21918
107 1JW0 GUA 8.21918
108 1GXU 2HP 8.79121
109 3W5J GDP 8.90411
110 1RRC ADP 8.90411
111 2Y65 ADP 8.90411
112 2ZFN ACO 8.90411
113 5TSH ADP 8.90411
114 4PPF FLC 9.58904
115 2ZR9 DTP 9.58904
116 2DQA NAG NAG NAG 9.67742
117 3N75 G4P 10.274
118 1V0C ACO 10.274
119 1V0C KNC 10.274
120 1IID NHM 10.274
121 1R0X ATP 10.274
122 3U6B GDP 10.274
123 5X2N ALA 10.274
124 1M4I COA 10.9589
125 1M4I KAN 10.9589
126 1M4I PAP 10.9589
127 4KFU ACP 10.9589
128 1YRE COA 11.6438
129 2GKS ADP 11.6438
130 4AG9 16G 12.3288
131 4AG9 COA 12.3288
132 3JQG AX6 12.3288
133 4CM9 YGL 12.3288
134 3SXN COA 13.0137
135 4DYG MES 13.0137
136 5ZXD ATP 13.0137
137 1OXV ANP 13.0137
138 1QSM ACO 13.6986
139 2YNE NHW 13.6986
140 2YNE YNE 13.6986
141 2YNC YNC 13.6986
142 3TK1 GDP 13.6986
143 1I1D COA 14.3836
144 5H86 BCO 14.3836
145 1I1D 16G 14.3836
146 5TVJ 7LF 14.3836
147 5TVJ COA 14.3836
148 4QC6 30N 15.0685
149 2W58 ADP 15.0685
150 4B47 GDP 15.0685
151 5YGE ACO 15.7534
152 5YGE GLU 15.7534
153 1QSR ACO 16.4384
154 1Q2D COA 16.4384
155 1QSN COA 16.4384
156 1Q2C COA 16.4384
157 2BP1 FLC 16.4384
158 4G6I RS3 16.4384
159 5LS7 ACO 17.0732
160 1CM0 COA 17.1233
161 4NSQ COA 17.1233
162 4C2X NHW 17.8082
163 4NTO 1PW 17.8082
164 2WPW ACO 18.4932
165 2CNT COA 18.4932
166 3TO7 COA 18.4932
167 5W6Y TRP 18.4932
168 2WPX ACO 19.1781
169 1GHE ACO 19.863
170 6G5Q EMZ 19.863
171 4ONT SIA GAL BGC 20.9302
172 4UA3 COA 21.9178
173 5NCB JZ3 21.9178
174 1WWZ ACO 23.2877
175 1KUV CA5 27.3973
176 5JPH COA 43.75
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