Receptor
PDB id Resolution Class Description Source Keywords
2BSW 1.63 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GLYPHOSATE-N-ACETYLTRANSFERASE OBTAINED BY DNA SHUFFLING. SYNTHETIC CONSTRUCT TRANSFERASE GNAT SUPERFAMILY GLYPHOSATE N-ACETYLTRANSFERASE
Ref.: DNA SHUFFLING AS A TOOL FOR PROTEIN CRYSTALLIZATION. PROC.NATL.ACAD.SCI.USA V. 102 8887 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAO A:1147;
Valid;
none;
submit data
783.534 C21 H36 N7 O17 P3 S CC(C)...
GOL A:1149;
A:1150;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(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 236 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 211 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 166 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: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 CAO 1 1
2 COS 0.913793 0.966292
3 ACO 0.898305 0.934066
4 SOP 0.891667 0.944444
5 COK 0.891667 0.966292
6 3KK 0.883333 0.944444
7 FYN 0.883333 0.965909
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 3HC 0.854839 0.955056
18 BCO 0.854839 0.944444
19 MLC 0.854839 0.944444
20 1HE 0.854839 0.923913
21 IVC 0.854839 0.955056
22 A1S 0.854839 0.944444
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 CAA 0.848 0.955056
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 MC4 0.84127 0.894737
35 2CP 0.84127 0.934066
36 SCA 0.84127 0.944444
37 FAM 0.836066 0.923077
38 3CP 0.834646 0.944444
39 IRC 0.834646 0.955056
40 1GZ 0.834646 0.934066
41 COF 0.834646 0.923913
42 BYC 0.834646 0.944444
43 HGG 0.834646 0.944444
44 FAQ 0.828125 0.944444
45 BCA 0.828125 0.934066
46 4CA 0.828125 0.934066
47 2NE 0.823077 0.923913
48 GRA 0.821705 0.944444
49 HXC 0.821705 0.923913
50 SCD 0.81746 0.94382
51 MCD 0.816 0.923077
52 CA6 0.816 0.896907
53 TGC 0.815385 0.934066
54 NMX 0.809524 0.875
55 1CZ 0.80916 0.934066
56 CIC 0.80916 0.944444
57 CO8 0.80916 0.923913
58 CAJ 0.80315 0.923077
59 UCC 0.80303 0.923913
60 MYA 0.80303 0.923913
61 DCC 0.80303 0.923913
62 ST9 0.80303 0.923913
63 MFK 0.80303 0.923913
64 0FQ 0.80303 0.944444
65 5F9 0.80303 0.923913
66 4CO 0.80303 0.934066
67 UOQ 0.798507 0.923913
68 NHM 0.798507 0.923913
69 NHW 0.798507 0.923913
70 01A 0.796992 0.904255
71 0ET 0.796992 0.923913
72 HFQ 0.792593 0.923913
73 WCA 0.791045 0.923913
74 1CV 0.791045 0.944444
75 CS8 0.791045 0.913979
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 DAK 0.773723 0.913979
83 YNC 0.773723 0.934066
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 COT 0.736111 0.944444
90 CCQ 0.729927 0.904255
91 CA3 0.726027 0.944444
92 COD 0.704 0.954545
93 CA5 0.701987 0.904255
94 CO7 0.698529 0.944444
95 UCA 0.697368 0.923913
96 93P 0.697368 0.934066
97 93M 0.675159 0.934066
98 OXT 0.642424 0.885417
99 4BN 0.634731 0.885417
100 5TW 0.634731 0.885417
101 JBT 0.616279 0.867347
102 HMG 0.612245 0.912088
103 PLM COA 0.604027 0.892473
104 COA MYR 0.604027 0.892473
105 COA PLM 0.604027 0.892473
106 BSJ 0.60119 0.913979
107 PAP 0.587719 0.784091
108 A3P 0.535088 0.772727
109 PPS 0.533333 0.765957
110 191 0.519737 0.84
111 SFC 0.51875 0.923913
112 RFC 0.51875 0.923913
113 ACE SER ASP ALY THR NH2 COA 0.510989 0.902174
114 0WD 0.510638 0.763441
115 PTJ 0.469697 0.842697
116 3AM 0.469565 0.761364
117 A22 0.457364 0.786517
118 A2D 0.453782 0.775281
119 PUA 0.453333 0.793478
120 PAJ 0.450382 0.853933
121 ATR 0.448 0.772727
122 AGS 0.448 0.8
123 SAP 0.448 0.8
124 3OD 0.447761 0.797753
125 ADP 0.442623 0.795455
126 A2R 0.438462 0.786517
127 BA3 0.434426 0.775281
128 NA7 0.432836 0.829545
129 OAD 0.432836 0.797753
130 ATP 0.432 0.795455
131 B4P 0.430894 0.775281
132 AP5 0.430894 0.775281
133 AQP 0.428571 0.795455
134 AR6 0.428571 0.775281
135 2A5 0.428571 0.818182
136 5FA 0.428571 0.795455
137 APR 0.428571 0.775281
138 YLB 0.427586 0.877778
139 AN2 0.427419 0.786517
140 48N 0.426573 0.782609
141 YLP 0.426573 0.857143
142 ME8 0.426471 0.815217
143 AD9 0.425197 0.777778
144 M33 0.424 0.786517
145 SRP 0.419847 0.808989
146 ANP 0.418605 0.777778
147 ADQ 0.41791 0.777778
148 FYA 0.416058 0.786517
149 5AL 0.415385 0.786517
150 APU 0.414966 0.76087
151 AHX 0.414815 0.802198
152 7D3 0.414634 0.766667
153 NJP 0.413333 0.78022
154 25L 0.413043 0.786517
155 7D4 0.412698 0.766667
156 CA0 0.412698 0.777778
157 ATF 0.412214 0.769231
158 A A A 0.411765 0.786517
159 A2P 0.41129 0.761364
160 8QN 0.410448 0.786517
161 ACP 0.409449 0.797753
162 NPW 0.409396 0.795699
163 NDP 0.409396 0.763441
164 ACQ 0.407692 0.797753
165 ATP A A A 0.407143 0.744444
166 FA5 0.407143 0.788889
167 YAP 0.407143 0.78022
168 TXA 0.405797 0.788889
169 NB8 0.405797 0.782609
170 1ZZ 0.405797 0.815217
171 PAX 0.405063 0.768421
172 AMP 0.404959 0.772727
173 A 0.404959 0.772727
174 DLL 0.404412 0.766667
175 00A 0.404412 0.734043
176 OMR 0.401361 0.826087
177 OOB 0.4 0.766667
178 LAQ 0.4 0.815217
179 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: 83
This union binding pocket(no: 1) in the query (biounit: 2jdc.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CQL NAG 0.008596 0.43904 None
2 5W8E SXZ 0.0008072 0.43373 None
3 5W8E ADE 0.0008898 0.4307 None
4 4U9W COA 0.003741 0.4142 None
5 2WJG GDP 0.03416 0.40125 None
6 2WQ4 SFU 0.03719 0.40043 2.5641
7 2QQD AG2 0.01905 0.41873 2.67857
8 2B4B COA 0.0000006107 0.58796 2.73973
9 2Q4V ACO 0.00000009249 0.56654 2.73973
10 2B4D COA 0.000001404 0.49049 2.73973
11 2VBQ BSJ 0.00000006375 0.5362 3.0303
12 4UWJ MYA 0.0003926 0.47373 3.42466
13 4UWJ 7L5 0.0003926 0.47373 3.42466
14 3PQC GDP 0.02389 0.41349 3.42466
15 5HGZ ACO 0.00000001367 0.58947 4.10959
16 1BOB ACO 0.00001153 0.51606 4.10959
17 2VZZ SCA 0.0006885 0.43071 4.10959
18 4B5P ACO 0.000008123 0.49927 4.79452
19 3PMA SCR 0.001606 0.47334 4.79452
20 4R3L COA 0.0001348 0.47125 4.79452
21 4C2Z MYA 0.0001129 0.41116 4.79452
22 2IL4 COA 0.00008163 0.41129 4.85437
23 2WSA MYA 0.0001272 0.50571 5.47945
24 2WSA 646 0.0001272 0.50571 5.47945
25 1N71 COA 0.00000005165 0.53987 6.16438
26 5GK9 ACO 0.00001105 0.4939 6.16438
27 1JJ7 ADP 0.007044 0.45003 6.16438
28 4PSW COA 0.00007271 0.41661 6.16438
29 2ZPA ACO 0.00000003901 0.55883 6.84932
30 4KVX ACO 0.0000003021 0.54698 6.84932
31 4H6U ACO 0.000003437 0.48617 6.84932
32 3R96 ACO 0.0003005 0.45471 6.84932
33 3R96 AMP 0.0003005 0.45471 6.84932
34 4RI1 ACO 0.00004447 0.44202 6.84932
35 3B9Q MLI 0.009811 0.42324 6.84932
36 4NON GDP 0.02555 0.40397 6.84932
37 3TE4 ACO 0.0000011 0.51016 7.53425
38 5K04 COA 0.00001877 0.46659 7.53425
39 1IYK MYA 0.00009459 0.44482 7.53425
40 1S7N COA 0.00006575 0.43613 7.53425
41 4AG5 ADP 0.04014 0.40381 7.53425
42 3D2M COA 0.000001089 0.53917 8.21918
43 2CBZ ATP 0.008831 0.44262 8.21918
44 3LRE ADP 0.0325 0.40918 8.21918
45 3BIY 01K 0.001829 0.40036 8.21918
46 1GXU 2HP 0.002728 0.4493 8.79121
47 2ZFN ACO 0.001931 0.40332 8.90411
48 2ZR9 DTP 0.02024 0.40909 9.58904
49 2DQA NAG NAG NAG 0.002408 0.45554 9.67742
50 1IID NHM 0.001752 0.42752 10.274
51 5MPQ BLG 0.01247 0.41571 10.274
52 3U6B GDP 0.02911 0.40488 10.274
53 1M4I COA 0.0000582 0.48318 10.9589
54 1M4I PAP 0.0000582 0.48318 10.9589
55 1M4I KAN 0.0000582 0.48318 10.9589
56 4AG9 COA 0.000003752 0.43023 12.3288
57 3SXN COA 0.000001523 0.49757 13.0137
58 1QSM ACO 0.0000005739 0.55849 13.6986
59 2YNE NHW 0.0002868 0.49077 13.6986
60 2YNE YNE 0.0002868 0.49077 13.6986
61 2YNC YNC 0.00009143 0.47395 13.6986
62 5H86 BCO 0.00000002773 0.59849 14.3836
63 1I1D COA 0.000000009444 0.5911 14.3836
64 1I1D 16G 0.0000001576 0.57599 14.3836
65 4QC6 30N 0.0003526 0.45848 15.0685
66 1QSR ACO 0.00000007266 0.56719 16.4384
67 1QSN COA 0.00003196 0.43707 16.4384
68 1Q2D COA 0.00002378 0.43531 16.4384
69 1Q2C COA 0.0002196 0.42955 16.4384
70 1CM0 COA 0.00000002199 0.68684 17.1233
71 4NSQ COA 0.00000005085 0.65153 17.1233
72 2VEZ G6P 0.000000003301 0.6392 17.1233
73 2VEZ ACO 0.000000006218 0.62604 17.1233
74 4C2X NHW 0.0000765 0.48245 17.8082
75 2WPW ACO 0.00000006741 0.65454 18.4932
76 2CNT COA 0.0000005979 0.52492 18.4932
77 3TO7 COA 0.00002619 0.46982 18.4932
78 2WPX ACO 0.00000006889 0.51653 19.1781
79 1GHE ACO 0.00000001337 0.58174 19.863
80 4UA3 COA 0.0000006279 0.50362 21.9178
81 1WWZ ACO 0.00001621 0.49189 23.2877
82 1KUV CA5 0.000001767 0.53496 27.3973
83 5JPH COA 0.00000003577 0.54843 43.75
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