Receptor
PDB id Resolution Class Description Source Keywords
4NAK 1.8 Å EC: 2.7.7.60 ARABIDOPSIS THALIANA ISPD IN COMPLEX WITH PENTABROMO-PSEUDIL ARABIDOPSIS THALIANA HERBICIDE ANTI-INFECTIVES PSEUDILIN NATURAL PRODUCT DRUGDISCOVERYALLOSTERIC INHIBITION ROSSMANN FOLD TRANSFERASETRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PSEUDILINS: HALOGENATED, ALLOSTERIC INHIBITORS OF T NON-MEVALONATE PATHWAY ENZYME ISPD. ANGEW.CHEM.INT.ED.ENGL. V. 53 2235 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:403;
A:406;
A:405;
A:404;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
K A:408;
A:413;
A:409;
A:412;
A:410;
A:411;
 Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
DTT A:402;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
PBQ A:401;
 Valid;
 none;
 ic50 = 1.4 uM
553.665 C10 H4 Br5 N O c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YC5 1.6 Å EC: 2.7.7.60 INHIBITORS OF THE HERBICIDAL TARGET ISPD ARABIDOPSIS THALIANA TRANSFERASE NON-MEVALONATE-PATHWAY HERBICIDE ALLOSTERIC P
Ref.: INHIBITORS OF THE HERBICIDAL TARGET ISPD: ALLOSTERI BINDING. ANGEW.CHEM.INT.ED.ENGL. V. 50 7931 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
9 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
10 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YC3 ic50 = 0.14 uM MW5 C12 H9 Cl N4 O c1ccc(cc1)....
2 2YC5 ic50 = 0.035 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
3 4NAK ic50 = 1.4 uM PBQ C10 H4 Br5 N O c1c(cc(c(c....
4 2YCM ic50 = 274 uM 30A C14 H10 Cl N3 O3 c1ccc(cc1)....
5 5MRP ic50 = 3 uM 6BC C14 H9 Cl N4 O c1ccc(cc1)....
6 4NAN ic50 = 19 uM 2JM C10 H5 Br4 N O c1cc(c(c(c....
7 5MRM ic50 = 9.3 uM Q9T C10 H4 Br2 F3 N O2 c1c(cc(c(c....
8 1W77 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PBQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PBQ 1 1
2 H70 0.46 0.969697
3 2JM 0.44 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PBQ; Similar ligands found: 148
No: Ligand Similarity coefficient
1 IA2 0.9837
2 2GD 0.9209
3 BP3 0.9203
4 CK1 0.9153
5 WOE 0.9129
6 6J3 0.9123
7 B4O 0.9119
8 L13 0.9116
9 N8Z 0.9094
10 B2T 0.9090
11 TLF 0.9079
12 5UD 0.9077
13 W29 0.9059
14 ID8 0.9054
15 A1Y 0.9048
16 AY4 0.9016
17 LJ3 0.9016
18 TR4 0.9015
19 3RP 0.9014
20 CK2 0.9009
21 NE1 0.9008
22 SOV 0.9004
23 BPY 0.8999
24 977 0.8998
25 BBY 0.8969
26 BZE 0.8951
27 BP6 0.8946
28 AVX 0.8945
29 43U 0.8943
30 CC5 0.8937
31 MIL 0.8935
32 BQ5 0.8901
33 M3E 0.8867
34 NE2 0.8858
35 GPK 0.8852
36 1WC 0.8852
37 5E4 0.8851
38 DK4 0.8845
39 6J9 0.8843
40 MUR 0.8822
41 TI7 0.8821
42 IQQ 0.8818
43 CJZ 0.8812
44 AMR 0.8812
45 AUV 0.8806
46 U2Z 0.8800
47 L5D 0.8799
48 CL9 0.8795
49 XDK 0.8794
50 OX2 0.8793
51 Q4G 0.8792
52 N3W 0.8779
53 5BT 0.8776
54 28B 0.8773
55 HJ8 0.8772
56 PCQ 0.8768
57 WVV 0.8767
58 5AD 0.8767
59 EZN 0.8766
60 URI 0.8766
61 GNG 0.8765
62 GMP 0.8763
63 KCH 0.8763
64 5I5 0.8762
65 AJD 0.8761
66 ADN 0.8759
67 G30 0.8759
68 AKD 0.8757
69 9UL 0.8750
70 K80 0.8748
71 JRB 0.8745
72 FC2 0.8740
73 53X 0.8739
74 5AE 0.8739
75 EAJ 0.8734
76 Z16 0.8733
77 THM 0.8733
78 22L 0.8731
79 M1Z 0.8728
80 50C 0.8727
81 BP7 0.8725
82 9FG 0.8725
83 46P 0.8724
84 FHI 0.8716
85 X6P 0.8714
86 MUK 0.8712
87 KF5 0.8698
88 64I 0.8694
89 MPK 0.8693
90 2FA 0.8691
91 Z2T 0.8690
92 X48 0.8689
93 BNL 0.8686
94 TT4 0.8686
95 CJB 0.8681
96 7VF 0.8680
97 SQ4 0.8679
98 ZYW 0.8662
99 TJM 0.8660
100 5P3 0.8659
101 SQ7 0.8656
102 4GU 0.8650
103 S2T 0.8642
104 B23 0.8640
105 17C 0.8638
106 ABJ 0.8638
107 15Q 0.8632
108 GVG 0.8629
109 FWD 0.8626
110 92G 0.8623
111 89J 0.8622
112 4V2 0.8618
113 F16 0.8610
114 IWD 0.8606
115 52C 0.8604
116 2GE 0.8602
117 5N5 0.8600
118 QKU 0.8595
119 XZ8 0.8594
120 5CD 0.8592
121 H4B 0.8589
122 8UY 0.8588
123 MR6 0.8583
124 MEX 0.8581
125 FMQ 0.8580
126 XEV 0.8579
127 XYP XYP 0.8578
128 5F8 0.8574
129 BWD 0.8573
130 CPW 0.8570
131 CWD 0.8570
132 MTA 0.8569
133 AWE 0.8566
134 N2Z 0.8566
135 1SF 0.8560
136 CP6 0.8557
137 AVA 0.8556
138 HNH 0.8548
139 B21 0.8540
140 FTV 0.8540
141 25O 0.8540
142 5FD 0.8537
143 CTN 0.8535
144 38B 0.8528
145 4GP 0.8525
146 49O 0.8524
147 CGW 0.8520
148 AMQ 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YC5; Ligand: 6BC; 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: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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