Receptor
PDB id Resolution Class Description Source Keywords
1CHW 1.9 Å EC: 2.3.1.74 CHALCONE SYNTHASE FROM ALFALFA COMPLEXED WITH HEXANOYL-COA MEDICAGO SATIVA POLYKETIDE SYNTHASE CHALCONE BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURE OF CHALCONE SYNTHASE AND THE MOLECULAR BA PLANT POLYKETIDE BIOSYNTHESIS. NAT.STRUCT.BIOL. V. 6 775 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXC A:390;
B:391;
Valid;
Valid;
none;
none;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D6H 2.15 Å EC: 2.3.1.74 CHALONE SYNTHASE (N336A MUTANT COMPLEXED WITH COA) MEDICAGO SATIVA POLYPETIDE SYNTHASE FLAVONOID BIOSYNTHESIS MALONYL-COA DECARBOXYLATION SITE-DIRECTED MUTANT TRANSFERASE
Ref.: DISSECTION OF MALONYL-COENZYME A DECARBOXYLATION FR POLYKETIDE FORMATION IN THE REACTION MECHANISM OF A POLYKETIDE SYNTHASE. BIOCHEMISTRY V. 39 890 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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[....
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: HXC; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 MYA 0.945736 1
4 UCC 0.945736 1
5 5F9 0.945736 1
6 ST9 0.945736 1
7 MFK 0.945736 1
8 DCC 0.945736 1
9 BCO 0.898438 0.977528
10 GRA 0.878788 0.955556
11 1HE 0.869231 0.956044
12 1VU 0.868217 0.988764
13 SCA 0.856061 0.955556
14 YNC 0.855072 0.945055
15 IVC 0.854962 0.966292
16 3HC 0.854962 0.966292
17 CS8 0.846715 0.988889
18 MLC 0.840909 0.955556
19 HDC 0.84058 1
20 ACO 0.837209 0.988764
21 HGG 0.835821 0.955556
22 CAA 0.834586 0.966292
23 3KK 0.824427 0.977528
24 COS 0.821705 0.934066
25 CAO 0.821705 0.923913
26 OXK 0.818182 0.955556
27 FAQ 0.816176 0.955556
28 0T1 0.8125 0.955056
29 CO6 0.81203 0.977528
30 2MC 0.80597 0.935484
31 TGC 0.804348 0.945055
32 MC4 0.801471 0.925532
33 FYN 0.796992 0.955056
34 DCA 0.796875 0.955056
35 MRS 0.795775 1
36 MRR 0.795775 1
37 MCA 0.794118 0.966667
38 COO 0.794118 0.955556
39 COK 0.791045 0.934066
40 SOP 0.791045 0.955556
41 NHM 0.788732 0.977778
42 NHW 0.788732 0.977778
43 UOQ 0.788732 0.977778
44 YXR 0.788321 0.887755
45 YXS 0.788321 0.887755
46 0ET 0.787234 0.977778
47 CMC 0.785185 0.934066
48 8Z2 0.784722 0.988889
49 COA 0.784615 0.955056
50 BYC 0.782609 0.955556
51 IRC 0.782609 0.966292
52 KFV 0.782609 0.896907
53 COW 0.782609 0.945055
54 1GZ 0.782609 0.945055
55 30N 0.780303 0.876289
56 AMX 0.780303 0.94382
57 CAJ 0.779412 0.955556
58 BCA 0.776978 0.945055
59 CMX 0.774436 0.933333
60 A1S 0.773723 0.955556
61 2NE 0.77305 0.934783
62 COF 0.769784 0.913979
63 3CP 0.769784 0.934066
64 ETB 0.769231 0.922222
65 6NA COA 0.765957 0.966667
66 HAX 0.762963 0.913043
67 2CP 0.76259 0.945055
68 SCO 0.761194 0.933333
69 1CZ 0.760563 0.945055
70 2KQ 0.757143 0.977778
71 FAM 0.755556 0.913043
72 FCX 0.755556 0.903226
73 SCD 0.753623 0.933333
74 CA6 0.751825 0.887755
75 MCD 0.751825 0.955556
76 4CA 0.751773 0.923913
77 NMX 0.746377 0.865979
78 WCA 0.744828 0.934783
79 J5H 0.741497 0.955556
80 4KX 0.739726 0.924731
81 YZS 0.73913 0.887755
82 KGP 0.73913 0.887755
83 CCQ 0.736111 0.935484
84 CIC 0.736111 0.934066
85 4CO 0.731034 0.923913
86 0FQ 0.731034 0.934066
87 DAK 0.72973 0.924731
88 EO3 COA 0.726027 0.966667
89 X90 COA 0.726027 0.966667
90 PLM COA 0.726027 0.966667
91 DAO COA 0.726027 0.966667
92 MYR COA 0.726027 0.966667
93 DCR COA 0.726027 0.966667
94 DKA COA 0.726027 0.966667
95 01A 0.726027 0.894737
96 KGJ 0.723404 0.876289
97 HFQ 0.722973 0.913979
98 1CV 0.721088 0.955556
99 CA8 0.72028 0.868687
100 YE1 0.71831 0.923077
101 LCV 0.71831 0.878788
102 SO5 0.71831 0.878788
103 1HA 0.717105 0.934783
104 NHQ 0.715232 0.944444
105 UCA 0.71519 0.977778
106 S0N 0.712329 0.913043
107 KGA 0.708333 0.867347
108 01K 0.701299 0.955556
109 F8G 0.696774 0.93617
110 CA3 0.687898 0.934066
111 COT 0.685897 0.934066
112 7L1 0.685714 0.988764
113 BUA COA 0.682759 0.944444
114 CA5 0.666667 0.894737
115 CO7 0.659864 0.955556
116 RMW 0.656442 0.934783
117 93P 0.652439 0.923913
118 93M 0.642857 0.923913
119 COD 0.637681 0.94382
120 N9V 0.633987 0.923913
121 HMG 0.612903 0.923077
122 5TW 0.606742 0.93617
123 4BN 0.606742 0.93617
124 OXT 0.60452 0.93617
125 JBT 0.598901 0.916667
126 COA FLC 0.585034 0.922222
127 BSJ 0.566667 0.904255
128 ASP ASP ASP ILE NH2 CMC 0.54023 0.913043
129 PAP 0.527559 0.775281
130 RFC 0.497076 0.956044
131 SFC 0.497076 0.956044
132 PPS 0.492424 0.721649
133 ACE SER ASP ALY THR NH2 COA 0.489474 0.913043
134 MET VAL ASN ALA CMC 0.486772 0.913043
135 A3P 0.480315 0.764045
136 0WD 0.477124 0.755319
137 ACE MET LEU GLY PRO NH2 COA 0.455446 0.913043
138 5AD NJS 0.450549 0.894737
139 PTJ 0.4375 0.833333
140 1ZZ 0.4375 0.866667
141 OMR 0.431373 0.877778
142 PUA 0.425926 0.784946
143 3AM 0.421875 0.752809
144 PAJ 0.41958 0.844444
145 YLB 0.419355 0.888889
146 MDE 0.418848 0.978022
147 A22 0.415493 0.777778
148 S2N 0.412587 0.688889
149 A2D 0.409091 0.766667
150 YLP 0.409091 0.888889
151 HQG 0.408451 0.777778
152 3OD 0.408163 0.788889
153 UBG 0.407821 0.808511
154 8LE 0.407143 0.811111
155 9BG 0.40625 0.755319
156 AGS 0.405797 0.791209
157 ATR 0.405797 0.764045
158 NA7 0.40411 0.820225
159 LAQ 0.402597 0.806452
160 PSR 0.401515 0.674157
161 WAQ 0.401361 0.822222
162 ADP 0.4 0.786517
Similar Ligands (3D)
Ligand no: 1; Ligand: HXC; 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 : 1D6H; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1D6H; Ligand: COA; 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: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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