Receptor
PDB id Resolution Class Description Source Keywords
1EE0 2.05 Å EC: 2.3.1.74 2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA GERBERA HYBRID CULTIVAR POLYKETIDE SYNTHASE THIOLASE FOLD TRANSFERASE
Ref.: STRUCTURAL CONTROL OF POLYKETIDE FORMATION IN PLANT-SPECIFIC POLYKETIDE SYNTHASES. CHEM.BIOL. V. 7 919 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAA A:600;
B:700;
Valid;
Valid;
none;
none;
submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EE0 2.05 Å EC: 2.3.1.74 2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA GERBERA HYBRID CULTIVAR POLYKETIDE SYNTHASE THIOLASE FOLD TRANSFERASE
Ref.: STRUCTURAL CONTROL OF POLYKETIDE FORMATION IN PLANT-SPECIFIC POLYKETIDE SYNTHASES. CHEM.BIOL. V. 7 919 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
70% Homology Family (17)
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 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (17)
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 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 CAA 1 1
2 MLC 0.912 0.988506
3 1VU 0.880952 0.977273
4 ACO 0.879032 0.977273
5 1HE 0.867188 0.966292
6 3HC 0.867188 1
7 BCO 0.867188 0.988506
8 IVC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 COS 0.848 0.965909
12 CAO 0.848 0.955056
13 HGG 0.847328 0.988506
14 2MC 0.844961 0.945055
15 OXK 0.84375 0.988506
16 SOP 0.84375 0.965909
17 FAQ 0.840909 0.988506
18 CO6 0.837209 0.988506
19 GRA 0.834586 0.988506
20 HXC 0.834586 0.966292
21 TGC 0.828358 0.977273
22 MC4 0.825758 0.934783
23 CO8 0.822222 0.966292
24 FYN 0.821705 0.988372
25 KFV 0.819549 0.905263
26 MCA 0.818182 0.977273
27 COO 0.818182 0.988506
28 DCC 0.816176 0.966292
29 MFK 0.816176 0.966292
30 UCC 0.816176 0.966292
31 ST9 0.816176 0.966292
32 MYA 0.816176 0.966292
33 5F9 0.816176 0.966292
34 COK 0.815385 0.965909
35 YXS 0.81203 0.895833
36 YXR 0.81203 0.895833
37 0T1 0.809524 0.965517
38 COA 0.809524 0.988372
39 CMC 0.80916 0.965909
40 DCA 0.808 0.943182
41 BYC 0.80597 0.988506
42 1GZ 0.80597 0.977273
43 COW 0.80597 0.977273
44 IRC 0.80597 1
45 30N 0.804688 0.904255
46 CS8 0.804348 0.955556
47 BCA 0.8 0.977273
48 HDC 0.798561 0.966292
49 A1S 0.796992 0.965909
50 ETB 0.793651 0.910112
51 COF 0.792593 0.944444
52 AMX 0.790698 0.976744
53 YNC 0.787234 0.977273
54 2CP 0.785185 0.955056
55 CMX 0.784615 0.965517
56 SCO 0.784615 0.965517
57 1CZ 0.782609 0.977273
58 2NE 0.782609 0.966292
59 2KQ 0.779412 0.966292
60 3CP 0.779412 0.965909
61 FCX 0.778626 0.933333
62 FAM 0.778626 0.94382
63 4CA 0.773723 0.955056
64 HAX 0.772727 0.94382
65 WCA 0.765957 0.966292
66 CAJ 0.762963 0.94382
67 SCD 0.762963 0.965517
68 CA6 0.761194 0.876289
69 MCD 0.761194 0.94382
70 KGP 0.761194 0.895833
71 YZS 0.761194 0.895833
72 4KX 0.760563 0.955556
73 KGJ 0.757353 0.884211
74 CIC 0.757143 0.965909
75 CCQ 0.757143 0.945055
76 NMX 0.755556 0.893617
77 MRS 0.755245 0.966292
78 MRR 0.755245 0.966292
79 1CV 0.753521 0.988506
80 0FQ 0.751773 0.965909
81 4CO 0.751773 0.955056
82 J5H 0.75 0.988506
83 DAK 0.75 0.955556
84 0ET 0.746479 0.944444
85 01A 0.746479 0.923913
86 8Z2 0.744828 0.955556
87 KGA 0.741007 0.875
88 CA8 0.741007 0.895833
89 YE1 0.73913 0.954545
90 LCV 0.73913 0.886598
91 SO5 0.73913 0.886598
92 NHM 0.736111 0.944444
93 UOQ 0.736111 0.944444
94 NHW 0.736111 0.944444
95 HFQ 0.731034 0.944444
96 1HA 0.724832 0.966292
97 NHQ 0.722973 0.977012
98 UCA 0.722581 0.966292
99 S0N 0.72028 0.94382
100 01K 0.72 0.965909
101 7L1 0.718518 0.977273
102 F8G 0.715232 0.924731
103 COT 0.715232 0.965909
104 CA3 0.694805 0.965909
105 CA5 0.683544 0.923913
106 CO7 0.678322 0.988506
107 RMW 0.672956 0.966292
108 BUA COA 0.666667 0.954545
109 93P 0.658385 0.955056
110 COD 0.656716 0.976744
111 93M 0.648485 0.955056
112 6NA COA 0.644295 0.933333
113 N9V 0.64 0.933333
114 HMG 0.64 0.954545
115 DKA COA 0.631579 0.933333
116 DCR COA 0.631579 0.933333
117 MYR COA 0.631579 0.933333
118 DAO COA 0.631579 0.933333
119 PLM COA 0.631579 0.933333
120 EO3 COA 0.631579 0.933333
121 X90 COA 0.631579 0.933333
122 5TW 0.62069 0.924731
123 4BN 0.62069 0.924731
124 OXT 0.618497 0.924731
125 COA FLC 0.612676 0.954023
126 JBT 0.594444 0.905263
127 BSJ 0.570621 0.934066
128 ASP ASP ASP ILE NH2 CMC 0.552941 0.922222
129 PAP 0.544715 0.802326
130 MET VAL ASN ALA CMC 0.513661 0.922222
131 SFC 0.508982 0.966292
132 RFC 0.508982 0.966292
133 ACE SER ASP ALY THR NH2 COA 0.508108 0.922222
134 PPS 0.507812 0.744681
135 A3P 0.495935 0.790698
136 0WD 0.489933 0.78022
137 ACE MET LEU GLY PRO NH2 COA 0.479592 0.922222
138 5AD NJS 0.468927 0.923913
139 PTJ 0.439716 0.862069
140 3AM 0.435484 0.77907
141 3OD 0.429577 0.816092
142 PUA 0.427673 0.811111
143 A22 0.427536 0.804598
144 A2D 0.421875 0.793103
145 PAJ 0.421429 0.873563
146 HQG 0.42029 0.804598
147 ATR 0.41791 0.790698
148 AGS 0.41791 0.818182
149 UBG 0.417143 0.835165
150 9BG 0.416667 0.78022
151 OAD 0.415493 0.816092
152 ADP 0.412214 0.813953
153 A2R 0.410072 0.804598
154 8LE 0.408759 0.83908
155 8LQ 0.407143 0.827586
156 NA7 0.405594 0.848837
157 9X8 0.405594 0.818182
158 BA3 0.40458 0.793103
159 ATP 0.402985 0.813953
160 HEJ 0.402985 0.813953
161 AP5 0.401515 0.793103
162 B4P 0.401515 0.793103
163 ADQ 0.401408 0.795455
164 48N 0.401316 0.8
165 AQP 0.4 0.813953
166 ME8 0.4 0.833333
167 AR6 0.4 0.793103
168 2A5 0.4 0.837209
169 APR 0.4 0.793103
170 5FA 0.4 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EE0; Ligand: CAA; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1ee0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4JD3 PLM 47.3088
2 4JD3 COA 47.3088
Pocket No.: 2; Query (leader) PDB : 1EE0; Ligand: CAA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1ee0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5N1X 8HH 5.9322
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