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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...
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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 (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: CAA; Similar ligands found: 144
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 BCO 0.867188 0.988506
6 IVC 0.867188 1
7 1HE 0.867188 0.966292
8 3HC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 CAO 0.848 0.955056
12 COS 0.848 0.965909
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 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 MCA 0.818182 0.977273
26 COO 0.818182 0.988506
27 MYA 0.816176 0.966292
28 5F9 0.816176 0.966292
29 UCC 0.816176 0.966292
30 DCC 0.816176 0.966292
31 ST9 0.816176 0.966292
32 MFK 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 IRC 0.80597 1
39 1GZ 0.80597 0.977273
40 BYC 0.80597 0.988506
41 COW 0.80597 0.977273
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 2KQ 0.779412 0.966292
57 3CP 0.779412 0.965909
58 FAM 0.778626 0.94382
59 FCX 0.778626 0.933333
60 4CA 0.773723 0.955056
61 HAX 0.772727 0.94382
62 WCA 0.765957 0.966292
63 CAJ 0.762963 0.94382
64 SCD 0.762963 0.965517
65 CA6 0.761194 0.876289
66 MCD 0.761194 0.94382
67 4KX 0.760563 0.955556
68 CIC 0.757143 0.965909
69 CCQ 0.757143 0.945055
70 NMX 0.755556 0.893617
71 MRR 0.755245 0.966292
72 MRS 0.755245 0.966292
73 1CV 0.753521 0.988506
74 0FQ 0.751773 0.965909
75 4CO 0.751773 0.955056
76 DAK 0.75 0.955556
77 01A 0.746479 0.923913
78 0ET 0.746479 0.944444
79 8Z2 0.744828 0.955556
80 CA8 0.741007 0.895833
81 YE1 0.73913 0.954545
82 NHW 0.736111 0.944444
83 NHM 0.736111 0.944444
84 UOQ 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 7L1 0.718518 0.977273
92 COT 0.715232 0.965909
93 F8G 0.715232 0.924731
94 CA3 0.694805 0.965909
95 CA5 0.683544 0.923913
96 CO7 0.678322 0.988506
97 93P 0.658385 0.955056
98 COD 0.656716 0.976744
99 93M 0.648485 0.955056
100 HMG 0.64 0.954545
101 COA PLM 0.631579 0.933333
102 PLM COA 0.631579 0.933333
103 4BN 0.62069 0.924731
104 5TW 0.62069 0.924731
105 OXT 0.618497 0.924731
106 JBT 0.594444 0.905263
107 BSJ 0.570621 0.934066
108 ASP ASP ASP ILE CMC NH2 0.552941 0.922222
109 PAP 0.544715 0.802326
110 191 0.538462 0.876289
111 RFC 0.508982 0.966292
112 SFC 0.508982 0.966292
113 ACE SER ASP ALY THR NH2 COA 0.508108 0.922222
114 PPS 0.507812 0.744681
115 A3P 0.495935 0.790698
116 0WD 0.489933 0.78022
117 PTJ 0.439716 0.862069
118 3AM 0.435484 0.77907
119 3OD 0.429577 0.816092
120 PUA 0.427673 0.811111
121 A22 0.427536 0.804598
122 A2D 0.421875 0.793103
123 PAJ 0.421429 0.873563
124 AGS 0.41791 0.818182
125 SAP 0.41791 0.818182
126 ATR 0.41791 0.790698
127 OAD 0.415493 0.816092
128 ADP 0.412214 0.813953
129 A2R 0.410072 0.804598
130 9X8 0.405594 0.818182
131 NA7 0.405594 0.848837
132 BA3 0.40458 0.793103
133 HEJ 0.402985 0.813953
134 ATP 0.402985 0.813953
135 B4P 0.401515 0.793103
136 AP5 0.401515 0.793103
137 ADQ 0.401408 0.795455
138 48N 0.401316 0.8
139 ME8 0.4 0.833333
140 5FA 0.4 0.813953
141 AR6 0.4 0.793103
142 AQP 0.4 0.813953
143 2A5 0.4 0.837209
144 APR 0.4 0.793103
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: 134
This union binding pocket(no: 1) in the query (biounit: 1ee0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 3A23 GAL 1.74129
3 2G50 PYR 1.99005
4 4WBD CIT 1.99005
5 5TSH ADP 1.99005
6 3E70 GDP 2.13415
7 3URB DPF 2.14067
8 2B6N ALA PRO THR 2.15827
9 4UP3 NDP 2.2293
10 5LX9 OLB 2.28013
11 1WPQ 13P 2.29226
12 2IW3 ADP 2.33266
13 4F06 PHB 2.42588
14 4WOV 3SM 2.52366
15 4PPF FLC 2.57143
16 4L80 OXL 2.58621
17 6MFL OPV 2.5974
18 1NXJ TLA 2.73224
19 5WS9 OXL 2.73632
20 4NTO 1PW 2.89855
21 4IHQ ADP 2.98507
22 5MOB A8S 3.01724
23 5YJS SAL 3.07692
24 5V4R MGT 3.08642
25 2V5K OXM 3.13589
26 3QH2 3NM 3.16742
27 2R09 4IP 3.17003
28 2R0D 4IP 3.17003
29 3R9C ECL 3.23383
30 1PJS NAD 3.23383
31 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 3.27869
32 1Q19 SSC 3.48259
33 1KC7 PPR 3.48259
34 4B5W PYR 3.51562
35 4G86 BNT 3.52113
36 5HWK BEZ 3.75
37 3NOJ PYR 3.78151
38 2VWA PTY 3.9604
39 1FAO 4IP 3.96825
40 4L9Z OXL 3.9801
41 2CJU PHX 4.13223
42 5NM7 GLY 4.13534
43 1ZED PNP 4.22886
44 6BR8 PGV 4.36508
45 5DEQ ARA 4.38596
46 6AP8 BNY 4.46097
47 4KCT PYR 4.47761
48 3CYI ATP 4.54545
49 3A4M ADP 4.61538
50 1FHX 4IP 4.65116
51 1D8C GLV 4.72637
52 1P7T PYR 4.72637
53 1R6N 434 4.73934
54 1UUY PPI 4.79042
55 5A96 GTP 4.81928
56 4V2O CLQ 4.87805
57 3AI3 SOL 4.94297
58 5N26 CPT 4.94506
59 1VBH PEP 4.97512
60 5EO8 TFU 5.14469
61 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 5.21739
62 2X1L ADN 5.22388
63 2VWT PYR 5.24345
64 3B12 FAH 5.26316
65 3KP6 SAL 5.29801
66 4K7O EKZ 5.35714
67 1SDW IYT 5.41401
68 2VQ5 HBA 5.47264
69 5E5U MLI 5.52764
70 2BP1 FLC 5.55556
71 6CS8 F9Y 5.61056
72 2GWH PCI 5.7047
73 4IP7 FLC 5.72139
74 4WGF HX2 5.85366
75 5LWY OLB 5.88235
76 5N1X 8HH 5.9322
77 2OI2 DP6 6.16438
78 3NB0 G6P 6.21891
79 3N7S 3N7 6.25
80 2W3L DRO 6.25
81 5XQW 8EU 6.63507
82 4AKB GAL 6.76692
83 3HY2 ATP 6.79612
84 6A46 DCM 7.03125
85 5C1M OLC 7.2
86 1CZA ADP 7.21393
87 3ICT ADP 7.21393
88 6GNO XDI 7.40741
89 5X20 AOT 7.69231
90 2D5X L35 7.80142
91 3ZQE DXC 7.86885
92 5OCG 9R5 7.93651
93 3O01 DXC 8.11688
94 5WBF LAC 8.14815
95 4RW3 PLM 8.27815
96 4RW3 TDA 8.27815
97 1NX4 AKG 8.42491
98 2YFB SIN 8.52713
99 4F2Q QUS 8.52713
100 1JGS SAL 8.69565
101 3EB9 FLC 9.02256
102 1MAI I3P 9.16031
103 3KIF GDL 9.43396
104 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 9.52381
105 5LPB ADP 9.7973
106 5IJJ I6P 10.4167
107 3CV2 OXL 10.4478
108 3CV2 COA 10.4478
109 4A7W GTP 11.6667
110 4V3I ASP LEU THR ARG PRO 12.0623
111 4RJD TFP 12.1212
112 1KPG 16A 12.892
113 5TVI O8N 13.0435
114 3HQP OXL 14.4279
115 4F4S EFO 15.7895
116 4BQS K2Q 16.4773
117 1JQY A32 17.4757
118 4YLZ LAT NAG GAL 17.6471
119 2B99 RDL 18.5897
120 2Y69 CHD 23.0769
121 5OCA 9QZ 26.1905
122 5ZCO CHD 26.5306
123 5Z84 CHD 26.5306
124 5W97 CHD 26.5306
125 2FR6 URI 29.4521
126 2FR6 CTN 29.4521
127 5BQS 4VN 30.9598
128 1HZP DAO 33.4328
129 3H78 BE2 36.2117
130 1EBL COA 38.4858
131 3IL6 B83 38.6293
132 5BNS 4VM 45.7413
133 4JD3 COA 47.3088
134 4JD3 PLM 47.3088
Pocket No.: 2; Query (leader) PDB : 1EE0; Ligand: CAA; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 1ee0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4LH7 NMN 1.54799
3 2WT9 NIO 2.12766
4 3RV5 DXC 2.24719
5 3B8I OXL 2.43902
6 3K5I ADP 2.73632
7 3GM5 CIT 3.14465
8 3W5N RAM 3.23383
9 4M8D 23J 3.80228
10 1P0Z FLC 3.81679
11 2P9T 3PG 3.9801
12 5U83 ZN8 4.24528
13 6A0S NDP 4.81928
14 3M3E GAL A2G NPO 4.96894
15 5UGW GSH 5.14286
16 1OGX EQU 5.34351
17 1XQP 8HG 6.25
18 1ONX ASP 6.66667
19 6CFC BLG 6.71642
20 2XZ9 PYR 6.79012
21 2V5E SCR 6.93069
22 5W7B MYR 7.0922
23 3AB4 THR 12.3596
24 2VOH CIT 15.3846
25 4URG C2E 16.1677
26 1T0S BML 19.7674
27 1NU4 MLA 20.6186
28 2XRH NIO 38
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