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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6BC A:1300;
Valid;
none;
ic50 = 0.035 uM
284.7 C14 H9 Cl N4 O c1ccc...
ACT A:1306;
A:1307;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CD A:1304;
A:1308;
A:1311;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
CU A:1301;
A:1302;
A:1305;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
MG A:1303;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NA A:1309;
Part of Protein;
none;
submit data
22.99 Na [Na+]
ZN A:1310;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
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 3 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 3 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
Ligand no: 1; Ligand: 6BC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 6BC 1 1
2 30A 0.56338 0.904762
3 Q9P 0.458333 0.933333
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: 207
This union binding pocket(no: 1) in the query (biounit: 2yc5.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 5TZO 7V7 None
3 2V57 PRL None
4 2JAC GSH None
5 1YRX FMN None
6 4Y24 TD2 None
7 3KYF 5GP 5GP 1.31579
8 3B6C SDN 1.75439
9 2YKL NLD 1.85185
10 1XXR MAN 1.86335
11 3SAO DBH 1.875
12 4LIK CIT 2.19298
13 3NZ1 3NY 2.19298
14 1OFL NGK GCD 2.19298
15 5L2R MLA 2.19298
16 5OQW A4E 2.3622
17 4CPH LH4 2.3622
18 1XPJ TLA 2.38095
19 5OF1 SAL 2.38095
20 3TAY MN0 2.45399
21 5F6U 5VK 2.54777
22 4KVX ACO 2.5641
23 1Q19 SSC 2.63158
24 1NJJ GET 2.63158
25 6AP8 BNY 2.63158
26 4ZSI GLP 2.92398
27 4XCP PLM 2.94118
28 3PMA SCR 3.07018
29 4MZU TDR 3.07018
30 5KTQ DCP 3.07018
31 6AR9 3L4 3.07018
32 5C9P FUC 3.07018
33 4WEI GLC GAL 3.07018
34 6MDE MEV 3.07018
35 5IFK HPA 3.07018
36 5TV6 PML 3.07018
37 2I6A 5I5 3.07018
38 1ELI PYC 3.07018
39 3A16 PXO 3.07018
40 3CM2 X23 3.07692
41 1GT4 UNA 3.14465
42 4FHT DHB 3.18471
43 4UCI ADN 3.50877
44 3BY9 SIN 3.50877
45 5OCG 9R5 3.50877
46 5EY0 GTP 3.50877
47 4UBS DIF 3.50877
48 2ZPA ACO 3.50877
49 3I6B KDO 3.88889
50 3OQJ 3CX 3.94737
51 3W9F I3P 3.94737
52 3ZJX BOG 3.94737
53 1OFZ FUC 3.94737
54 1YQT ADP 3.94737
55 4K7O EKZ 4.16667
56 43CA NPO 4.2735
57 2GJ5 VD3 4.32099
58 4WH9 3M8 4.37158
59 1F9V ADP 4.38596
60 4GLW NMN 4.38596
61 3BGD PM6 4.38596
62 4KBA 1QM 4.38596
63 2ICY UPG 4.38596
64 4KCT PYR 4.38596
65 2G30 ALA ALA PHE 4.38596
66 6MJF SAH 4.38596
67 3LA3 2FT 4.38596
68 5KWW 6YA 4.38596
69 5VRH OLC 4.38596
70 5H9P TD2 4.43038
71 1DZK PRZ 4.4586
72 1HBK MYR 4.49438
73 4RYV ZEA 4.51613
74 3GUZ PAF 4.54545
75 5VL2 9EG 4.54545
76 5HWV MBN 4.61538
77 6FA4 D1W 4.62428
78 3KIF GDL 4.71698
79 3QXV MTX 4.7619
80 6F5U CQN 4.7619
81 5AIG VPR 4.8
82 4MGA 27L 4.82456
83 1M2Z BOG 4.82456
84 4TV1 36M 4.82456
85 4WCX MET 4.82456
86 4LSJ LSJ 4.82456
87 3A4M ADP 4.82456
88 5EJL C2E 5.24194
89 2VL1 GLY GLY 5.26316
90 5LUN OGA 5.26316
91 2J5V PCA 5.26316
92 4RD0 GDP 5.26316
93 2F5X ASP 5.26316
94 5LX9 OLB 5.26316
95 3ZF8 GDP 5.26316
96 1C1X HFA 5.26316
97 2Q4V ACO 5.29412
98 4PYA 2X3 5.59006
99 1QKQ MAN 5.6338
100 2HHP FLC 5.70175
101 3R4S SIA 5.70175
102 4NZ6 DGL 5.70175
103 5FPE 3TR 5.70175
104 1G51 AMP 5.70175
105 2P5B OGA 5.70175
106 5XIO HFG 5.70175
107 2WH8 II2 5.70175
108 2OS2 OGA 5.70175
109 3X01 AMP 5.70175
110 4J7H TLO 5.70175
111 6GNO XDI 5.92593
112 1I7M CG 5.97015
113 3RF4 FUN 6.03448
114 3SHR CMP 6.14035
115 4YVN EBS 6.14035
116 4PPF FLC 6.14035
117 2BO4 FLC 6.14035
118 2PNC CLU 6.14035
119 3AB4 THR 6.17577
120 6CZI 38E 6.25
121 5OUH L0B 6.34146
122 2XG5 EC5 6.35838
123 2XG5 EC2 6.35838
124 5KJW 53C 6.57895
125 4BG4 ARG 6.57895
126 4I9B NAD 6.57895
127 1TZD ADP 6.57895
128 3OH3 UAD 6.57895
129 3NKS ACJ 7.01754
130 5CQG 55C 7.01754
131 3R7F CP 7.01754
132 2ICK DMA 7.01754
133 5G48 1FL 7.01754
134 5YJS SAL 7.01754
135 5H2U 1N1 7.01754
136 2YQS UD1 7.01754
137 1ZTH ADP 7.01754
138 1OGZ EQU 7.2
139 3HP8 SUC 7.27273
140 1LNX URI 7.40741
141 4CT7 TRP 7.45614
142 4ITH RCM 7.45614
143 4J6O CIT 7.45614
144 1GJW GLC 7.45614
145 4TXE 38F 7.45614
146 4IBF 1D5 7.75194
147 2NU8 COA 7.89474
148 4YDU ADP 7.89474
149 4CFU 2WC 7.89474
150 3CBC DBS 8.08081
151 3JUK UPG 8.33333
152 1JG3 VAL TYR PRO IAS HIS ALA 8.33333
153 5VM0 9EG 8.59375
154 6C0B MLI 9.21053
155 1HV9 UD1 9.21053
156 1FWY UD1 9.21053
157 5MRH Q9Z 9.21053
158 4PFT MAB 9.21053
159 1VPV PLM 9.21053
160 1DTL BEP 9.31677
161 3G4Q MCH 9.58904
162 2HIM ASN 9.64912
163 1CX4 CMP 9.64912
164 3H0L ADP 9.64912
165 3E2M E2M 9.72973
166 5L3S G 10.0877
167 2C5S AMP 10.0877
168 5DYO FLU 10.0917
169 4EKQ NPO 10.1604
170 6E2B PT7 10.5263
171 1J3R 6PG 10.5263
172 5FUI APY 10.6061
173 3OCP CMP 10.7914
174 4CJN MUR 10.9649
175 4X1Z FUC GAL NDG 10.9649
176 1Y7P RIP 11.6592
177 5J75 6GQ 11.7424
178 4RF7 ARG 12.2807
179 2IVD ACJ 12.2807
180 2HK9 SKM 13.1579
181 3K8D CTP 13.1579
182 5W7B MYR 13.4752
183 1H5S TMP 13.5965
184 1H5R THM 13.5965
185 6CB2 OLC 13.5965
186 2EV1 OLA 13.964
187 5TQZ GLC 14
188 3CF6 SP1 14.3713
189 1LVW TYD 14.4737
190 1YP4 ADP 14.4737
191 1YP4 ADQ 14.4737
192 1FRW GTP 14.9485
193 5URY PAM 15.7534
194 3OF1 CMP 15.7895
195 3FYS PLM 16.2281
196 5C8W PCG 16.7832
197 1LSH PLD 17.1053
198 5TVF CGQ 17.1053
199 4DXD 9PC 17.5439
200 5XDT ZI7 17.5439
201 3E4O SIN 18.4211
202 1T36 U 19.2982
203 4DE3 DN8 20.614
204 1LTT GAL BGC 21.9512
205 2PA4 UPG 25.4386
206 1WVC CTP 28.0702
207 4WOE ADP 28.5088
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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