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: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 BMX 1 1
2 16G 1 1
3 4QY 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 NGA 0.591837 0.735849
7 NDG 0.591837 0.735849
8 NAG 0.591837 0.735849
9 BM3 0.591837 0.735849
10 A2G 0.591837 0.735849
11 HSQ 0.591837 0.735849
12 RP5 0.553191 0.685185
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 M6P 0.55102 0.75
16 BGP 0.55102 0.75
17 G6P 0.55102 0.75
18 A6P 0.55102 0.75
19 M6D 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 GAL NGA A2G 0.449275 0.711864
27 FDQ 0.444444 0.631579
28 GRF 0.442308 0.836364
29 FGR 0.4375 0.786885
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.734375
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS 0.411765 0.724138
37 NAG GDL 0.411765 0.724138
38 NAG NDG 0.411765 0.724138
39 NAG NGA 0.411765 0.724138
40 NAG A2G 0.411765 0.724138
41 CBS CBS 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
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AG9; Ligand: 16G; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CNT COA 0.02347 0.40319 None
2 5FVJ ACO 0.01365 0.41638 1.21212
3 5H86 BCO 0.02318 0.40611 3.63636
4 4C2X NHW 0.005643 0.45007 4.24242
5 1M4I COA 0.04319 0.40101 5.45455
6 1M4I PAP 0.04319 0.40101 5.45455
7 4KVX ACO 0.01791 0.40908 5.76923
8 4CRL C1I 0.01109 0.42729 7.27273
9 5X2Z 3LM 0.01709 0.41009 10.9091
10 5X30 7XF 0.01239 0.40736 10.9091
11 1KUV CA5 0.0257 0.40746 17.5758
12 4UWJ MYA 0.008172 0.45846 19.3939
13 4UWJ 7L5 0.008172 0.45846 19.3939
14 2YNE NHW 0.006523 0.47317 20.6061
15 2YNE YNE 0.006523 0.47317 20.6061
16 2YNC YNC 0.007696 0.43886 20.6061
17 2WSA MYA 0.006114 0.47421 21.2121
18 2WSA 646 0.006114 0.47421 21.2121
19 1GHE ACO 0.002299 0.45019 21.8182
Pocket No.: 2; Query (leader) PDB : 4AG9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ag9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AG9; Ligand: COA; Similar sites found: 113
This union binding pocket(no: 3) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CNT COA 0.000000922 0.61726 None
2 3R96 AMP 0.003031 0.46082 None
3 3R96 ACO 0.003031 0.46082 None
4 1JJ7 ADP 0.005124 0.43363 None
5 4XPL ACO 0.0004334 0.43066 None
6 1U72 NDP 0.02192 0.42835 None
7 1GXU 2HP 0.001557 0.42719 None
8 1S7N COA 0.0004616 0.41376 None
9 3LRE ADP 0.01056 0.41179 None
10 1J99 AND 0.02436 0.40979 None
11 4QC6 30N 0.0003377 0.4079 None
12 3KMZ EQO 0.0213 0.40666 None
13 2IDX ATP 0.01003 0.40577 None
14 3IA4 MTX 0.00471 0.40254 None
15 5FVJ ACO 0.0000005293 0.63634 1.21212
16 1QSM ACO 0.000004835 0.44036 1.31579
17 2AWN ADP 0.002106 0.45371 1.81818
18 5WRI A3P 0.01136 0.41272 1.81818
19 5WRJ A3P 0.01809 0.40441 1.81818
20 5X40 ACP 0.02182 0.40039 1.81818
21 3TO7 COA 0.0000415 0.53803 2.42424
22 4RI1 ACO 0.00508 0.42799 2.42424
23 4AVB ACO 0.00002778 0.42463 2.42424
24 4P5Z Q7M 0.01618 0.42326 2.42424
25 2CBZ ATP 0.007044 0.42347 2.95359
26 3D2M COA 0.000002798 0.43465 3.0303
27 3VEH 0GA 0.04374 0.40349 3.0303
28 5H86 BCO 0.000001391 0.61759 3.63636
29 1G6H ADP 0.004974 0.43528 3.63636
30 1BOB ACO 0.00002858 0.43288 3.63636
31 4R2I ANP 0.001113 0.42765 3.63636
32 3TDC 0EU 0.007523 0.42266 3.63636
33 4KFU ACP 0.003048 0.40052 3.63636
34 4C2X NHW 0.0000462 0.55841 4.24242
35 5GK9 ACO 0.00003243 0.54728 4.24242
36 1IID NHM 0.0008183 0.49363 4.24242
37 3RC3 ANP 0.002928 0.43118 4.24242
38 4AF0 IMP 0.01701 0.40574 4.24242
39 2ZPA ACO 0.0000007148 0.62012 4.84848
40 4PPF FLC 0.0005691 0.49244 4.84848
41 4AG5 ADP 0.01734 0.40109 4.84848
42 4ITM ATP 0.02473 0.40066 4.84848
43 1PUA COA 0.000004435 0.49699 4.90798
44 1Q2C COA 0.0000186 0.55085 4.93827
45 1Q2D COA 0.000003906 0.50785 4.93827
46 1QSN COA 0.000007625 0.48481 4.93827
47 1QSR ACO 0.000001132 0.4788 4.93827
48 1M4I COA 0.00001896 0.5742 5.45455
49 1M4I PAP 0.00001896 0.5742 5.45455
50 5G41 AP5 0.02778 0.41739 5.45455
51 2W58 ADP 0.01089 0.41615 5.45455
52 5V49 8WA 0.02142 0.41378 5.45455
53 2RGX AP5 0.03138 0.41201 5.45455
54 1GOJ ADP 0.01494 0.40563 5.45455
55 4KVX ACO 0.0000008766 0.62315 5.76923
56 4R3L COA 0.0002804 0.51656 6.06061
57 4U9W COA 0.001906 0.47457 6.06061
58 1XPJ TLA 0.02207 0.40883 6.34921
59 2QE4 JJ3 0.003127 0.4728 6.66667
60 1JI0 ATP 0.01156 0.40712 6.66667
61 4WZ6 ATP 0.0182 0.40046 6.66667
62 4H6U ACO 0.00006856 0.43011 7.27273
63 1G3M PCQ 0.04641 0.40031 7.27273
64 1G3M A3P 0.04641 0.40031 7.27273
65 2WPX ACO 0.000002308 0.58423 8.48485
66 2WPW ACO 0.000005188 0.51177 8.48485
67 2EVL GAL SPH EIC 0.01833 0.43253 8.48485
68 2IL4 COA 0.00002382 0.48622 8.73786
69 5HGZ ACO 0.000000691 0.62589 9.09091
70 4PSW COA 0.00003873 0.52285 9.09091
71 5L2J 6UL 0.02899 0.42833 9.09091
72 3NHB ADP 0.01321 0.40745 9.09091
73 2X7I CIT 0.008505 0.4045 9.09091
74 1CM0 COA 0.000007021 0.52478 10.303
75 4NSQ COA 0.00000268 0.5182 10.303
76 4ZKD GDP 0.02621 0.40078 10.303
77 3ZJ0 ACO 0.00002406 0.54972 10.6796
78 3TE4 ACO 0.0001076 0.41486 10.9091
79 1BO4 COA 0.000002922 0.56604 11.5152
80 1P0H COA 0.00001474 0.60666 12.1212
81 1P0H ACO 0.00001532 0.60666 12.1212
82 1N71 COA 0.0000002926 0.52882 12.1212
83 2JDC CAO 0.000003752 0.43023 12.3288
84 1TIQ COA 0.000001051 0.59405 12.7273
85 4UA3 COA 0.000002159 0.59137 13.3333
86 3LN9 FLC 0.007191 0.4423 13.9394
87 2XT3 ADP 0.01304 0.40844 13.9394
88 3W5J GDP 0.01228 0.41154 14.5455
89 2B4D COA 0.0000106 0.5579 15.1515
90 2B4B COA 0.000006032 0.48301 15.1515
91 5K04 COA 0.000003018 0.47753 16.3636
92 5JPH COA 0.000001808 0.59511 16.6667
93 1KUV CA5 0.000000001211 0.77847 17.5758
94 1CJW COT 0.000000004276 0.74328 17.5758
95 3B9Q MLI 0.005998 0.42151 18.7879
96 1WWZ ACO 0.000001819 0.61175 18.8679
97 4UWJ 7L5 0.0003999 0.52972 19.3939
98 4UWJ MYA 0.0003999 0.52972 19.3939
99 2OG2 MLI 0.002037 0.43912 19.3939
100 2YNE YNE 0.0001567 0.56338 20.6061
101 2YNE NHW 0.0001567 0.56338 20.6061
102 2YNC YNC 0.0000607 0.54678 20.6061
103 2WSA MYA 0.00006808 0.58285 21.2121
104 2WSA 646 0.00006808 0.58285 21.2121
105 1GHE ACO 0.00000293 0.59256 21.8182
106 4B5P ACO 0.00007815 0.52825 21.8182
107 1N4W FAD 0.04639 0.4055 21.8182
108 5W8E SXZ 0.003067 0.45699 24.8485
109 5W8E ADE 0.01502 0.42056 24.8485
110 2ZW5 COA 0.001888 0.45263 26.6667
111 3SXN COA 0.000005184 0.47641 33.9394
112 3F8K COA 0.000006461 0.4477 36.25
113 2Q4V ACO 0.00000571 0.44338 36.9697
Pocket No.: 4; Query (leader) PDB : 4AG9; Ligand: 16G; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ag9.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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