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 3 families.
1 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1U0W - STL C14 H12 O3 c1cc(ccc1C....
2 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
3 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
5 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
6 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
8 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
14 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1U0W - STL C14 H12 O3 c1cc(ccc1C....
2 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
3 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
5 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
6 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
8 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
14 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAA; Similar ligands found: 140
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 SOP 0.84375 0.965909
16 OXK 0.84375 0.988506
17 FAQ 0.840909 0.988506
18 CO6 0.837209 0.988506
19 HXC 0.834586 0.966292
20 GRA 0.834586 0.988506
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 COO 0.818182 0.988506
26 MCA 0.818182 0.977273
27 5F9 0.816176 0.966292
28 DCC 0.816176 0.966292
29 MFK 0.816176 0.966292
30 MYA 0.816176 0.966292
31 UCC 0.816176 0.966292
32 ST9 0.816176 0.966292
33 COK 0.815385 0.965909
34 0T1 0.809524 0.965517
35 COA 0.809524 0.988372
36 CMC 0.80916 0.965909
37 DCA 0.808 0.943182
38 COW 0.80597 0.977273
39 1GZ 0.80597 0.977273
40 BYC 0.80597 0.988506
41 IRC 0.80597 1
42 30N 0.804688 0.904255
43 CS8 0.804348 0.955556
44 BCA 0.8 0.977273
45 HDC 0.798561 0.966292
46 A1S 0.796992 0.965909
47 ETB 0.793651 0.910112
48 COF 0.792593 0.944444
49 AMX 0.790698 0.976744
50 YNC 0.787234 0.977273
51 2CP 0.785185 0.955056
52 SCO 0.784615 0.965517
53 CMX 0.784615 0.965517
54 2NE 0.782609 0.966292
55 1CZ 0.782609 0.977273
56 3CP 0.779412 0.965909
57 2KQ 0.779412 0.966292
58 FCX 0.778626 0.933333
59 FAM 0.778626 0.94382
60 4CA 0.773723 0.955056
61 HAX 0.772727 0.94382
62 WCA 0.765957 0.966292
63 SCD 0.762963 0.965517
64 CAJ 0.762963 0.94382
65 MCD 0.761194 0.94382
66 CA6 0.761194 0.876289
67 4KX 0.760563 0.955556
68 CCQ 0.757143 0.945055
69 CIC 0.757143 0.965909
70 NMX 0.755556 0.893617
71 MRS 0.755245 0.966292
72 MRR 0.755245 0.966292
73 1CV 0.753521 0.988506
74 4CO 0.751773 0.955056
75 0FQ 0.751773 0.965909
76 DAK 0.75 0.955556
77 0ET 0.746479 0.944444
78 01A 0.746479 0.923913
79 8Z2 0.744828 0.955556
80 CA8 0.741007 0.895833
81 YE1 0.73913 0.954545
82 UOQ 0.736111 0.944444
83 NHW 0.736111 0.944444
84 NHM 0.736111 0.944444
85 HFQ 0.731034 0.944444
86 1HA 0.724832 0.966292
87 NHQ 0.722973 0.977012
88 UCA 0.722581 0.966292
89 S0N 0.72028 0.94382
90 01K 0.72 0.965909
91 COT 0.715232 0.965909
92 CA3 0.694805 0.965909
93 CA5 0.683544 0.923913
94 CO7 0.678322 0.988506
95 93P 0.658385 0.955056
96 COD 0.656716 0.976744
97 93M 0.648485 0.955056
98 HMG 0.64 0.954545
99 PLM COA 0.631579 0.933333
100 COA PLM 0.631579 0.933333
101 COA MYR 0.631579 0.933333
102 5TW 0.62069 0.924731
103 4BN 0.62069 0.924731
104 OXT 0.618497 0.924731
105 JBT 0.594444 0.905263
106 BSJ 0.570621 0.934066
107 PAP 0.544715 0.802326
108 191 0.538462 0.876289
109 ACE SER ASP ALY THR NH2 COA 0.510638 0.922222
110 SFC 0.508982 0.966292
111 RFC 0.508982 0.966292
112 PPS 0.507812 0.744681
113 A3P 0.495935 0.790698
114 0WD 0.489933 0.78022
115 PTJ 0.439716 0.862069
116 3AM 0.435484 0.77907
117 3OD 0.429577 0.816092
118 PUA 0.427673 0.811111
119 A22 0.427536 0.804598
120 A2D 0.421875 0.793103
121 PAJ 0.421429 0.873563
122 SAP 0.41791 0.818182
123 ATR 0.41791 0.790698
124 AGS 0.41791 0.818182
125 OAD 0.415493 0.816092
126 ADP 0.412214 0.813953
127 A2R 0.410072 0.804598
128 NA7 0.405594 0.848837
129 BA3 0.40458 0.793103
130 ATP 0.402985 0.813953
131 AP5 0.401515 0.793103
132 B4P 0.401515 0.793103
133 ADQ 0.401408 0.795455
134 48N 0.401316 0.8
135 AQP 0.4 0.813953
136 2A5 0.4 0.837209
137 ME8 0.4 0.833333
138 AR6 0.4 0.793103
139 APR 0.4 0.793103
140 5FA 0.4 0.813953
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EE0; Ligand: CAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ee0.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EE0; Ligand: CAA; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1ee0.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2G50 PYR 0.001808 0.47398 1.99005
2 3URB DPF 0.03868 0.40262 2.14067
3 2B6N ALA PRO THR 0.01417 0.42001 2.15827
4 3RV5 DXC 0.01791 0.42205 2.24719
5 4WOV 3SM 0.0208 0.40719 2.52366
6 4PPF FLC 0.02082 0.4225 2.57143
7 4L80 OXL 0.03847 0.40437 2.58621
8 5V4R MGT 0.01235 0.4368 3.08642
9 2R0D 4IP 0.01953 0.41256 3.17003
10 5HWK BEZ 0.0154 0.42052 3.75
11 4M8D 23J 0.03949 0.40057 3.80228
12 2VWA PTY 0.00885 0.43592 3.9604
13 2CJU PHX 0.03987 0.40074 4.13223
14 5U83 ZN8 0.0329 0.40481 4.24528
15 1D8C GLV 0.007745 0.40616 4.72637
16 4V2O CLQ 0.02216 0.40972 4.87805
17 5UGW GSH 0.02616 0.42337 5.14286
18 2X1L ADN 0.006253 0.42492 5.22388
19 1SDW IYT 0.01303 0.41342 5.41401
20 5E5U MLI 0.008583 0.43625 5.52764
21 5N1X 8HH 0.0000004191 0.71583 5.9322
22 1ONX ASP 0.03415 0.40394 6.66667
23 4RW3 PLM 0.0007582 0.49722 8.27815
24 4RW3 TDA 0.008167 0.45936 8.27815
25 1JGS SAL 0.007341 0.42299 8.69565
26 3EB9 FLC 0.01991 0.40439 9.02256
27 3CV2 OXL 0.01642 0.41025 10.4478
28 3CV2 COA 0.04513 0.40082 10.4478
29 4A7W GTP 0.02541 0.42107 11.6667
30 2VOH CIT 0.007979 0.40554 15.3846
31 2Y69 CHD 0.01539 0.4249 23.0769
32 1HZP DAO 0.002542 0.42482 33.4328
33 4JD3 PLM 0.000000001662 0.68518 47.3088
34 4JD3 COA 0.000000001357 0.68518 47.3088
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