-->
Receptor
PDB id Resolution Class Description Source Keywords
4AG9 1.76 Å EC: 2.3.1.4 C. ELEGANS GLUCOSAMINE-6-PHOSPHATE N-ACETYLTRANSFERASE (GNA1 TERNARY COMPLEX WITH COENZYME A AND GLCNAC CAENORHABDITIS ELEGANS TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A TR COENZYME A ADDUCT OF CAENORHABDITIS ELEGANS GLUCOSA PHOSPHATE N-ACETYLTRANSFERASE 1. ACTA CRYSTALLOGR.,SECT.D V. 68 1019 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16G A:1168;
B:1167;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
COA A:1166;
B:1166;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
EDO A:1167;
B:1168;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AG9 1.76 Å EC: 2.3.1.4 C. ELEGANS GLUCOSAMINE-6-PHOSPHATE N-ACETYLTRANSFERASE (GNA1 TERNARY COMPLEX WITH COENZYME A AND GLCNAC CAENORHABDITIS ELEGANS TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A TR COENZYME A ADDUCT OF CAENORHABDITIS ELEGANS GLUCOSA PHOSPHATE N-ACETYLTRANSFERASE 1. ACTA CRYSTALLOGR.,SECT.D V. 68 1019 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AG9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AG9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CXQ - GLP C6 H14 N O8 P C([C@@H]1[....
2 4AG9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 2VXK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2VEZ Ki = 2.6 mM G6P C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16G; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 16G 1 1
2 4QY 1 1
3 BMX 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 BM3 0.591837 0.735849
7 A2G 0.591837 0.735849
8 NDG 0.591837 0.735849
9 HSQ 0.591837 0.735849
10 NGA 0.591837 0.735849
11 NAG 0.591837 0.735849
12 ABF 0.553191 0.685185
13 HSX 0.553191 0.685185
14 RP5 0.553191 0.685185
15 BGP 0.55102 0.75
16 A6P 0.55102 0.75
17 M6D 0.55102 0.75
18 M6P 0.55102 0.75
19 G6P 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 FDQ 0.444444 0.631579
27 GRF 0.442308 0.836364
28 FGR 0.4375 0.786885
29 RI2 0.436364 0.685185
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.727273
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS CBS 0.411765 0.724138
37 NDG NAG 0.411765 0.724138
38 CBS 0.411765 0.724138
39 NAG A2G 0.411765 0.724138
40 NAG GDL 0.411765 0.724138
41 NAG NGA 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
46 XYT 0.402985 0.696429
Ligand no: 2; Ligand: COA; Similar ligands found: 211
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 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
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 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AG9; Ligand: 16G; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5YGE ACO None
2 2CNT COA None
3 5FVJ ACO 1.21212
4 1QSM ACO 1.31579
5 6G96 ACO 1.81818
6 3D2M COA 3.0303
7 1IYK MYA 3.0303
8 5H86 BCO 3.63636
9 5MU6 MYA 4.24242
10 5MU6 KFK 4.24242
11 4C2X NHW 4.24242
12 4KOT CE3 4.32099
13 2VBQ BSJ 5.45455
14 5TVJ COA 5.45455
15 5TVJ 7LF 5.45455
16 1M4I KAN 5.45455
17 1M4I COA 5.45455
18 1M4I PAP 5.45455
19 4KVX ACO 5.76923
20 5M3Z NLE 6.06061
21 5M3Z PY6 6.06061
22 4CRL C1I 7.27273
23 2FT0 ACO 7.27273
24 5X2Z 3LM 10.9091
25 5X30 7XF 10.9091
26 2JDC CAO 12.3288
27 4P7U 1PS 15.1786
28 5JPH COA 16.6667
29 1KUV CA5 17.5758
30 4UWJ 7L5 19.3939
31 4UWJ MYA 19.3939
32 2YNE NHW 20.6061
33 2YNE YNE 20.6061
34 2YNC YNC 20.6061
35 2WSA 646 21.2121
36 2WSA MYA 21.2121
37 1GHE ACO 21.8182
38 2Q4V ACO 36.9697
Pocket No.: 2; Query (leader) PDB : 4AG9; Ligand: COA; Similar sites found with APoc: 212
This union binding pocket(no: 2) in the query (biounit: 4ag9.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5YGE GLU None
2 5HH0 COA None
3 3R96 ACO None
4 3R96 AMP None
5 2CNT COA None
6 4XPL ACO None
7 1U72 MTX None
8 1U72 NDP None
9 1JJ7 ADP None
10 6D5X ATP None
11 1B0U ATP None
12 1J99 AND None
13 1GXU 2HP None
14 3IX9 MTX None
15 1S7N COA None
16 5YGE ACO None
17 2GUE NAG None
18 3LRE ADP None
19 3IA4 MTX None
20 4QC6 30N None
21 5FVJ ACO 1.21212
22 3EC1 GDP 1.21212
23 1QSM ACO 1.31579
24 6G96 ACO 1.81818
25 2AWN ADP 1.81818
26 1BG2 ADP 1.81818
27 5WRI A3P 1.81818
28 5WRJ A3P 1.81818
29 5X40 ACP 1.81818
30 1V0C KNC 2.42424
31 1V0C ACO 2.42424
32 2A2C ADP 2.42424
33 2A2C NG1 2.42424
34 3TO7 COA 2.42424
35 5GVR LMR 2.42424
36 4P5Z Q7M 2.42424
37 4AVB ACO 2.42424
38 4X8O AP5 2.42424
39 2CBZ ATP 2.95359
40 1IYK MYA 3.0303
41 3D2M COA 3.0303
42 4NU0 AP5 3.0303
43 4CRZ ACO 3.4965
44 1BOB ACO 3.63636
45 5H86 BCO 3.63636
46 4R2I ANP 3.63636
47 4KFU ACP 3.63636
48 1G6H ADP 3.63636
49 5AHM IMP 3.63636
50 4IXH IMP 3.63636
51 1RRC ADP 3.63636
52 1UKZ ADP 3.63636
53 5MU6 KFK 4.24242
54 5MU6 MYA 4.24242
55 4C2X NHW 4.24242
56 1IID NHM 4.24242
57 3RC3 ANP 4.24242
58 1PVN MZP 4.24242
59 4AF0 IMP 4.24242
60 1T5C ADP 4.24242
61 6APV 3L4 4.24242
62 4UTG ANP 4.24242
63 5GK9 ACO 4.24242
64 2VVG ADP 4.24242
65 2Y65 ADP 4.24242
66 1YQS BSA 4.24242
67 1SVM ATP 4.24242
68 4KOT CE3 4.32099
69 5URY PAM 4.79452
70 6BA2 7KM 4.84848
71 2VZZ SCA 4.84848
72 4PPF FLC 4.84848
73 2ZPA ACO 4.84848
74 6C0B PAM 4.84848
75 5AK0 8V1 4.84848
76 2XTZ GSP 4.84848
77 2PZE ATP 4.84848
78 4R5Z SIN 4.84848
79 2XAU ADP 4.84848
80 4ITM ATP 4.84848
81 6C7Y ADP 4.84848
82 5LS7 ACO 4.90196
83 1PUA COA 4.90798
84 1Q2D COA 4.93827
85 1QSR ACO 4.93827
86 1QSN COA 4.93827
87 1Q2C COA 4.93827
88 2VBQ BSJ 5.45455
89 1M4I COA 5.45455
90 1M4I KAN 5.45455
91 5TVJ COA 5.45455
92 5TVJ 7LF 5.45455
93 1M4I PAP 5.45455
94 3VSS FRU 5.45455
95 1ZIN AP5 5.45455
96 5G41 AP5 5.45455
97 2BEK ATP 5.45455
98 2RGX AP5 5.45455
99 3OJF IMJ 5.45455
100 2W58 ADP 5.45455
101 1ZGS XMM 5.45455
102 1GOJ ADP 5.45455
103 3H4S ADP 5.45455
104 2W2X GSP 5.64516
105 4KVX ACO 5.76923
106 5TB5 GDP 6
107 4R3L COA 6.06061
108 2KIN ADP 6.06061
109 4U9W COA 6.06061
110 2BIF ANP 6.06061
111 1YQT ADP 6.06061
112 2D2F ADP 6.06061
113 5YV5 ADP 6.06061
114 1XPJ TLA 6.34921
115 1X8J A3P 6.66667
116 4WZ6 ATP 6.66667
117 1JI0 ATP 6.66667
118 1BH2 GSP 6.66667
119 1SVK ALF GDP 6.66667
120 3COB ADP 6.66667
121 2FNA ADP 6.66667
122 4H6U ACO 7.27273
123 4Z0G 5GP 7.27273
124 1G3M A3P 7.27273
125 1G3M PCQ 7.27273
126 2ZR9 DTP 7.27273
127 1GOT GDP 7.27273
128 3PCR GTP 7.40741
129 1GY8 NAD 7.87879
130 2FXV 5GP 7.87879
131 1ZCB GDP 7.87879
132 2C9O ADP 7.87879
133 2GKS ADP 7.87879
134 1X0P FAD 8.39161
135 2WPW ACO 8.48485
136 2WPX ACO 8.48485
137 4LOC OXM 8.48485
138 2EVL GAL SPH EIC 8.48485
139 2C6Q IMP 8.48485
140 1D5C GDP 8.64198
141 2IL4 COA 8.73786
142 5HGZ ACO 9.09091
143 4PSW COA 9.09091
144 3NHB ADP 9.09091
145 2X7I CIT 9.09091
146 1U0J ADP 9.09091
147 4U00 ADP 9.69697
148 6EDV COA 9.69697
149 4YLG GDP 9.69697
150 4NSQ COA 10.303
151 1CM0 COA 10.303
152 1K6M AGS 10.303
153 3QVV 3QV 10.303
154 3QVV A3P 10.303
155 4ZKD GDP 10.303
156 3ZJ0 ACO 10.6796
157 3TE4 ACO 10.9091
158 2EFE GNH 10.9091
159 6BSX GDP 10.9091
160 6BSX E7S 10.9091
161 1BO4 COA 11.5152
162 1P0H ACO 12.1212
163 1P0H COA 12.1212
164 1N71 COA 12.1212
165 4BFW ZVW 12.1212
166 5TSH ADP 12.1212
167 2JDC CAO 12.3288
168 5Z84 CHD 12.5
169 5ZCO CHD 12.5
170 1TIQ COA 12.7273
171 4EIL FOL 12.7273
172 4UA3 COA 13.3333
173 5XXS COA 13.6364
174 3LN9 FLC 13.9394
175 2XT3 ADP 13.9394
176 3W5J GDP 14.5455
177 2JEV NHQ 15.1515
178 2B4D COA 15.1515
179 2B4B COA 15.1515
180 5G3Y ADP 15.1515
181 5K04 COA 16.3636
182 5JPH COA 16.6667
183 2R42 FPS 16.9697
184 1CJW COT 17.5758
185 1KUV CA5 17.5758
186 4WZA ADP 17.5758
187 1FP6 ADP 17.5758
188 3B9Q MLI 18.7879
189 1WWZ ACO 18.8679
190 4UWJ MYA 19.3939
191 4UWJ 7L5 19.3939
192 2OG2 MLI 19.3939
193 2YNE NHW 20.6061
194 2YNE YNE 20.6061
195 2YNC YNC 20.6061
196 2WSA MYA 21.2121
197 2WSA 646 21.2121
198 4B5P ACO 21.8182
199 1GHE ACO 21.8182
200 5W8E SXZ 24.8485
201 5W8E ADE 24.8485
202 3K9U ACO 26.4151
203 2ZW5 COA 26.6667
204 1RQH PYR 28.4848
205 3SXN COA 33.9394
206 3F8K COA 36.25
207 2Q4V ACO 36.9697
208 4R57 ACO 38.1818
209 3WR7 COA 40
210 5KF9 ACO 40.6061
211 5KF9 NAG 40.6061
212 5KF9 COA 40.6061
Pocket No.: 3; Query (leader) PDB : 4AG9; Ligand: COA; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3KMZ EQO None
2 3KPE TM3 None
3 5KTC FUH None
4 5KTC COA None
5 4RI1 ACO 2.42424
6 3VEH 0GA 3.0303
7 1EWF PC1 3.63636
8 3TDC 0EU 3.63636
9 2P4Y C03 3.63636
10 1R6T TYM 4.24242
11 3LN0 52B 4.24242
12 4AG5 ADP 4.84848
13 2WYV NAD 4.84848
14 2R4V GSH 5.45455
15 5V49 8WA 5.45455
16 4LY9 1YY 6.27943
17 4LY9 S6P 6.27943
18 2QE4 JJ3 6.66667
19 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.66667
20 4Z87 GDP 7.27273
21 5ZXD ATP 7.27273
22 2CDN ADP 7.27273
23 2OBF F83 7.87879
24 2OBF SAH 7.87879
25 2C6Q NDP 8.48485
26 5LX9 OLB 10.303
27 2JJK R15 12.1212
28 2WPB ZZI 18.7879
Pocket No.: 4; Query (leader) PDB : 4AG9; Ligand: 16G; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5HZ5 65X None
2 2OFV 242 3.63636
3 4CLI 5P8 4.24242
4 5M3Z PLP 6.06061
5 4N65 FMN 10.9091
6 4N65 AQN 10.9091
APoc FAQ
Feedback