Receptor
PDB id Resolution Class Description Source Keywords
4NAN 1.8 Å EC: 2.7.7.60 ARABIDOPSIS THALIANA ISPD IN COMPLEX WITH TETRABROMO-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
2JM A:401;
 Valid;
 none;
 ic50 = 19 uM
474.769 C10 H5 Br4 N O c1cc(...
CD A:403;
A:406;
A:405;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
K A:409;
A:408;
A:412;
A:407;
A:410;
A:411;
 Part of Protein;
Invalid;
Part of Protein;
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@...
CL A:413;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
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: 2JM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2JM 1 1
2 PBQ 0.44 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2JM; Similar ligands found: 128
No: Ligand Similarity coefficient
1 H70 0.9707
2 BP3 0.9553
3 CK1 0.9405
4 N8Z 0.9215
5 BPY 0.9193
6 L13 0.9179
7 BP6 0.9170
8 CK2 0.9169
9 6HX 0.9145
10 1WC 0.9122
11 SOV 0.9100
12 XDK 0.9054
13 50C 0.9040
14 BNL 0.9038
15 TR4 0.8988
16 B2T 0.8986
17 BY5 0.8984
18 46P 0.8963
19 N3W 0.8958
20 9FG 0.8943
21 SQ7 0.8938
22 B4O 0.8935
23 X48 0.8930
24 28A 0.8925
25 5AD 0.8921
26 WOE 0.8921
27 TI7 0.8917
28 3RP 0.8908
29 92G 0.8894
30 GVG 0.8893
31 JRB 0.8891
32 977 0.8880
33 WVV 0.8878
34 Q4G 0.8855
35 IQQ 0.8847
36 2GD 0.8843
37 SQ4 0.8842
38 U2Z 0.8837
39 MIL 0.8835
40 F16 0.8823
41 5CD 0.8811
42 L5D 0.8810
43 HNL 0.8806
44 KTJ 0.8800
45 5UD 0.8799
46 6J9 0.8799
47 X6P 0.8796
48 B2Y 0.8791
49 AUV 0.8786
50 URI 0.8786
51 W29 0.8786
52 KF5 0.8782
53 N2Z 0.8779
54 9FH 0.8779
55 JF6 0.8776
56 52C 0.8775
57 LJ3 0.8774
58 HNH 0.8769
59 22L 0.8768
60 TT4 0.8757
61 1XA 0.8757
62 GN6 0.8757
63 BZE 0.8751
64 NCT 0.8750
65 NE1 0.8750
66 BP7 0.8747
67 A4T 0.8745
68 K80 0.8740
69 EZN 0.8739
70 MPK 0.8733
71 A9P 0.8729
72 A7K 0.8726
73 38B 0.8725
74 4LV 0.8718
75 FCD 0.8710
76 ADN 0.8710
77 4LW 0.8709
78 CH9 0.8707
79 4V2 0.8697
80 TLF 0.8694
81 15Q 0.8694
82 HQJ 0.8691
83 BQ5 0.8687
84 PZ8 0.8677
85 AMR 0.8676
86 4XF 0.8672
87 6J3 0.8671
88 LFQ 0.8665
89 C2M 0.8660
90 A4N 0.8658
91 49O 0.8649
92 0NX 0.8636
93 5AE 0.8634
94 54E 0.8632
95 6XI 0.8630
96 SHI 0.8625
97 IWD 0.8624
98 26C 0.8623
99 64I 0.8622
100 A9O 0.8612
101 CWD 0.8611
102 1FL 0.8608
103 BWD 0.8606
104 3D1 0.8604
105 FTV 0.8603
106 CC5 0.8601
107 NE2 0.8600
108 5F1 0.8599
109 AMQ 0.8596
110 AVA 0.8587
111 5VL 0.8586
112 5FL 0.8585
113 8UY 0.8577
114 HJH 0.8573
115 ID8 0.8573
116 PIM 0.8572
117 FWD 0.8568
118 N1E 0.8565
119 DCZ 0.8556
120 1SF 0.8554
121 KWB 0.8552
122 YZM 0.8543
123 P2L 0.8535
124 CJZ 0.8534
125 TB8 0.8527
126 S2T 0.8521
127 C9E 0.8518
128 3VX 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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