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Receptor
PDB id Resolution Class Description Source Keywords
3FS8 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF QDTC, THE DTDP-3-AMINO-3,6-DIDEOXY-D- GLUCOSE N-ACETYL TRANSFERASE FROM THERMOANAEROBACTERIUM T HERMOSACCHAROLYTICUM IN COMPLEX WITH ACETYL-COA THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM ACETYLTRANSFERASE NATURAL PRODUCT DEOXYSUGAR
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF QDTC: AN N-ACETYLTRANSFERASE REQUIRED FOR THE BIOSYNTHESIS OF DTDP-3-ACETAMIDO-3,6-DIDEOXY-ALPHA-D-GLUCOSE. BIOCHEMISTRY V. 48 2699 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
TDR A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
126.113 C5 H6 N2 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FS8 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF QDTC, THE DTDP-3-AMINO-3,6-DIDEOXY-D- GLUCOSE N-ACETYL TRANSFERASE FROM THERMOANAEROBACTERIUM T HERMOSACCHAROLYTICUM IN COMPLEX WITH ACETYL-COA THERMOANAEROBACTERIUM THERMOSACCHAROLYTICUM ACETYLTRANSFERASE NATURAL PRODUCT DEOXYSUGAR
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF QDTC: AN N-ACETYLTRANSFERASE REQUIRED FOR THE BIOSYNTHESIS OF DTDP-3-ACETAMIDO-3,6-DIDEOXY-ALPHA-D-GLUCOSE. BIOCHEMISTRY V. 48 2699 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3FSC - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
2 3FS8 - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 3FSB - T3Q C16 H27 N3 O14 P2 C[C@@H]1[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3FSC - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
2 3FS8 - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 3FSB - T3Q C16 H27 N3 O14 P2 C[C@@H]1[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3FSC - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
2 3FS8 - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 3FSB - T3Q C16 H27 N3 O14 P2 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Ligand no: 2; Ligand: TDR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 TDR 1 1
2 IUR 0.483871 0.860465
3 URF 0.451613 0.860465
4 WBU 0.451613 0.840909
5 5UC 0.4375 0.860465
6 FYU 0.4 0.95
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 3fs8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 3.09278
2 3W9F I3P 3.46154
3 5HV7 RBL 3.663
4 1HV9 COA 6.22711
5 6GN6 GLC 6.22711
6 6ACS CIT 7.36434
7 5E3Q SCA 7.69231
8 1KGQ SCO 10.2564
9 1KGQ NPI 10.2564
10 1OFL NGK GCD 10.6227
11 3FSY SCA 15.7509
12 4HZD COA 16.8498
13 1SSQ CYS 21.2454
14 2WLG SOP 22.3256
15 4EA7 JB2 22.7273
16 4EA7 COA 22.7273
17 1J2Z SOG 25.5556
18 1KRR ACO 30.0493
19 6GE9 ACO 30.4029
20 6GE9 G1P 30.4029
21 4AAW R84 31.5018
22 3I3X U22 33.9768
23 3TWD GOB 34.6847
24 5T2Y 753 35.3535
25 3MQG ACO 38.0208
26 3MQG UDP UDP 38.0208
27 3MQG UDP 38.0208
28 3MQG U5P 38.0208
29 3VBK COA 40.4878
30 3VBK 0FX 40.4878
Pocket No.: 2; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3fs8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fs8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: 30
This union binding pocket(no: 4) in the query (biounit: 3fs8.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 3.09278
2 3W9F I3P 3.46154
3 5HV7 RBL 3.663
4 1HV9 COA 6.22711
5 6ACS CIT 7.36434
6 5E3Q SCA 7.69231
7 1KGQ SCO 10.2564
8 1KGQ NPI 10.2564
9 1OFL NGK GCD 10.6227
10 5UFF 8B7 12.963
11 3FSY SCA 15.7509
12 4HZD COA 16.8498
13 1SSQ CYS 21.2454
14 2WLG SOP 22.3256
15 4EA7 COA 22.7273
16 4EA7 JB2 22.7273
17 1KRR ACO 30.0493
18 6GE9 ACO 30.4029
19 6GE9 G1P 30.4029
20 4AAW R84 31.5018
21 2QIA U20 33.2061
22 3I3X U22 33.9768
23 3TWD GOB 34.6847
24 5T2Y 753 35.3535
25 3MQG ACO 38.0208
26 3MQG U5P 38.0208
27 3MQG UDP UDP 38.0208
28 3MQG UDP 38.0208
29 3VBK COA 40.4878
30 3VBK 0FX 40.4878
Pocket No.: 5; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3fs8.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3fs8.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: 8
This union binding pocket(no: 7) in the query (biounit: 3fs8.bio2) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVF CGQ 1.8315
2 6DWI HD4 2.46914
3 6GNO XDI 3.7037
4 1LSH PLD 9.52381
5 3K4Z CBI 10.2564
6 1I7M CG 13.4328
7 4M1U A2G MBG 18.5714
8 2QIA U20 33.2061
Pocket No.: 8; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3fs8.bio2) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3FS8; Ligand: ACO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3fs8.bio2) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: 4
This union binding pocket(no: 10) in the query (biounit: 3fs8.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 3AI3 SOL 4.94297
2 1LSH PLD 9.52381
3 4M1U A2G MBG 18.5714
4 1J2Z SOG 25.5556
Pocket No.: 11; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3fs8.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3FS8; Ligand: TDR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3fs8.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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