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Receptor
PDB id Resolution Class Description Source Keywords
3AWJ 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE HUPERZIA SERRATA POLYKETIDE SYNTHAS COMPLEXED WITH COA-SH HUPERZIA SERRATA TYPE III POLYKETIDE SYNTHASE CHALCONE SYNTHASE TRANSFERASE
Ref.: SYNTHESIS OF UNNATURAL ALKALOID SCAFFOLDS BY EXPLOI PLANT POLYKETIDE SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 108 13504 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:500;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
SO4 A:501;
B:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AWJ 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE HUPERZIA SERRATA POLYKETIDE SYNTHAS COMPLEXED WITH COA-SH HUPERZIA SERRATA TYPE III POLYKETIDE SYNTHASE CHALCONE SYNTHASE TRANSFERASE
Ref.: SYNTHESIS OF UNNATURAL ALKALOID SCAFFOLDS BY EXPLOI PLANT POLYKETIDE SYNTHASE. PROC.NATL.ACAD.SCI.USA V. 108 13504 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 3AWJ; Ligand: COA; Similar sites found with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 3awj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 5VRH OLB 1.24378
3 5EPO TUD 1.52672
4 5WS9 OXL 1.74129
5 1VRP IOM 1.83727
6 3GGO ENO 1.91083
7 3GGO NAI 1.91083
8 3O01 DXC 1.94805
9 2QK4 ATP 1.99005
10 1P7T PYR 1.99005
11 1D8C GLV 1.99005
12 3C8Z 5CA 1.99005
13 1IZC PYR 2.0649
14 2DM6 NAP 2.1021
15 2Z49 AMG 2.23881
16 1TOQ AMG 2.25564
17 1JAC AMG 2.25564
18 1KUJ MMA 2.25564
19 4AKB GAL 2.25564
20 1M2Z BOG 2.33463
21 5I60 67W 2.43902
22 6C6O ENG 2.48756
23 1JQN DCO 2.48756
24 1NW4 IMH 2.53623
25 2VWT PYR 2.62172
26 6A46 DCM 2.73438
27 2X1L ADN 2.73632
28 3Q8G PEE 2.8125
29 4L80 OXL 2.87356
30 2VWA PTY 2.9703
31 4KCT PYR 2.98507
32 6F9G PUT 3.11526
33 5EOB 5QQ 3.1348
34 4WBD CIT 3.23383
35 5HY1 WDL 3.3419
36 2OI2 DP6 3.42466
37 5L2R MLA 3.48259
38 3W6G FLC 3.7037
39 5NM7 GLY 3.7594
40 4WOV 3SM 3.78549
41 5FJJ MAN 3.9801
42 2V5K OXM 4.18118
43 3CV2 COA 4.22886
44 2B6N ALA PRO THR 4.31655
45 5E5U MLI 4.52261
46 4B5W PYR 4.6875
47 3KIF GDL 4.71698
48 5A96 GTP 4.81928
49 4G86 BNT 4.92958
50 4IP7 FLC 4.97512
51 1I2B NAD 4.97512
52 1I2B USQ 4.97512
53 1I2B UPG 4.97512
54 4FBL SPD 4.98221
55 3W9F I3P 5
56 1RV0 NDG 5
57 1WMA AB3 5.07246
58 3KP6 SAL 5.29801
59 1GEG GLC 5.46875
60 3R9C ECL 5.47264
61 5K8P 6R8 5.97015
62 4PPF FLC 6
63 1UGY GLA BGC 6.01504
64 1UGY GLA GLC 6.01504
65 1WS4 GYP 6.01504
66 1UGW GAL 6.01504
67 1WS4 AMG 6.01504
68 1WS5 MMA 6.01504
69 5CSD ACD 6.28931
70 3NOJ PYR 6.30252
71 2G50 PYR 6.46766
72 2Q8G AZX 6.46766
73 5LX9 OLB 6.69014
74 4G05 JZ3 6.94006
75 4LFL TG6 6.97674
76 2C78 PUL 7.21393
77 4NTO 1PW 7.24638
78 3KA2 2NC 7.38916
79 1FWV SGA MAG FUC 8.95522
80 2XRH NIO 9
81 3MWS 017 9.09091
82 4YJK URA 9.12698
83 3AI8 HNQ 9.375
84 2B99 RDL 10.2564
85 5NNT DPV 10.8108
86 4K7O EKZ 11.9048
87 4YEE 4CQ 12.2222
88 5IJJ I6P 13.0208
89 3TL1 JRO 14.4654
90 4JX1 CAM 15.0442
91 3AB4 THR 15.1685
92 1ONI BEZ 15.2174
93 5Z84 CHD 17.3913
94 5BQS 4VN 17.9567
95 1HZP DAO 18.806
96 3N7S 3N7 19.1304
97 3TDC 0EU 21.6418
98 4PZ6 GMP 23.8095
99 3IL6 B83 24.6106
100 3H78 BE2 33.1476
101 1EBL COA 41.6404
102 5BNS 4VM 42.5868
103 4JD3 COA 47.3088
104 4JD3 PLM 47.3088
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