Receptor
PDB id Resolution Class Description Source Keywords
1YBH 2.5 Å EC: 2.2.1.6 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ACETOHYDROXYACID S COMPLEX WITH A SULFONYLUREA HERBICIDE CHLORIMURON ETHYL ARABIDOPSIS THALIANA ACETOHYDROXYACID SYNTHASE ACETOLACTATE SYNTHASE HERBICIDESULFONYLUREA THIAMIN DIPHOSPHATE FAD INHIBITOR CYSTEINEDIOXIDE CHES TRANSFERASE
Ref.: HERBICIDE-BINDING SITES REVEALED IN THE STRUCTURE O ACETOHYDROXYACID SYNTHASE PROC.NATL.ACAD.SCI.USA V. 103 569 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIE A:695;
Valid;
none;
Ki = 10.8 nM
414.821 C15 H15 Cl N4 O6 S CCOC(...
FAD A:701;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MG A:699;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NHE A:696;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
P22 A:702;
Valid;
none;
submit data
206.028 C2 H8 O7 P2 CCO[P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YBH 2.5 Å EC: 2.2.1.6 CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA ACETOHYDROXYACID S COMPLEX WITH A SULFONYLUREA HERBICIDE CHLORIMURON ETHYL ARABIDOPSIS THALIANA ACETOHYDROXYACID SYNTHASE ACETOLACTATE SYNTHASE HERBICIDESULFONYLUREA THIAMIN DIPHOSPHATE FAD INHIBITOR CYSTEINEDIOXIDE CHES TRANSFERASE
Ref.: HERBICIDE-BINDING SITES REVEALED IN THE STRUCTURE O ACETOHYDROXYACID SYNTHASE PROC.NATL.ACAD.SCI.USA V. 103 569 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1YBH Ki = 10.8 nM CIE C15 H15 Cl N4 O6 S CCOC(=O)c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1YBH Ki = 10.8 nM CIE C15 H15 Cl N4 O6 S CCOC(=O)c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6DEO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 6DEP - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 6DEM - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
4 6DEN - G8A C15 H15 I N4 O6 S CCOC(=O)c1....
5 6DES - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 6DEL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 6DEQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 6DER - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1T9D Ki = 9.4 nM 1MM C14 H15 N5 O6 S Cc1nc(nc(n....
10 1T9C - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 5FEM - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
12 1T9B Ki = 127 nM 1CS C12 H12 Cl N5 O4 S Cc1nc(nc(n....
13 1YBH Ki = 10.8 nM CIE C15 H15 Cl N4 O6 S CCOC(=O)c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CIE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CIE 1 1
2 G8A 0.721519 0.974359
3 H4V 0.578313 0.923077
4 1MM 0.52439 0.858974
5 1SM 0.518519 0.844156
6 1CS 0.425287 0.897436
Ligand no: 2; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Ligand no: 3; Ligand: P22; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 P22 1 1
2 P23 0.566667 0.875
3 DPF 0.56 0.741935
4 EFS 0.541667 0.892857
5 P25 0.485714 0.777778
6 DED 0.470588 0.6
7 VX 0.461538 0.6875
8 IPR 0.457143 0.771429
9 0CM 0.457143 0.870968
10 0CG 0.454545 0.866667
11 IPE 0.444444 0.710526
12 DMA 0.444444 0.794118
13 3PO 0.44 0.75
14 43W 0.416667 0.787879
15 0CH 0.416667 0.722222
16 EIP 0.410256 0.75
17 0CJ 0.410256 0.72973
18 6YW 0.407407 0.75
19 9PI 0.407407 0.75
20 0CN 0.405405 0.83871
21 0JX 0.405405 0.8125
22 H6P 0.4 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: CIE; Similar ligands found: 2
No: Ligand Similarity coefficient
1 6R4 0.9021
2 60G 0.8677
Ligand no: 2; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Ligand no: 3; Ligand: P22; Similar ligands found: 130
No: Ligand Similarity coefficient
1 MEV 0.9319
2 PEP 0.9263
3 3PG 0.9262
4 MAH 0.9257
5 SEP 0.9245
6 OSE 0.9233
7 13P 0.9220
8 Q07 0.9211
9 1CO 0.9205
10 PEQ 0.9185
11 SPV 0.9177
12 G3P 0.9150
13 PGH 0.9143
14 G2H 0.9126
15 2PG 0.9117
16 0V5 0.9109
17 PAH 0.9087
18 HBU 0.9087
19 DPJ 0.9071
20 1GP 0.9065
21 3SL 0.9063
22 M44 0.9059
23 129 0.9057
24 G3H 0.9047
25 PEZ 0.9036
26 PPR 0.9032
27 DII 0.9027
28 E4P 0.9023
29 2D8 0.9017
30 GZ3 0.9015
31 GLU 0.9000
32 ACH 0.8987
33 DGL 0.8975
34 GP9 0.8959
35 QMP 0.8943
36 2PN 0.8939
37 PPV 0.8938
38 M75 0.8937
39 IXW 0.8930
40 0OC 0.8930
41 2HG 0.8930
42 POP 0.8921
43 AG2 0.8914
44 SIF 0.8908
45 AN0 0.8878
46 FOC 0.8870
47 9J3 0.8867
48 NFQ 0.8865
49 98J 0.8854
50 PIS 0.8851
51 XSP 0.8849
52 PPK 0.8844
53 AOS 0.8844
54 2IT 0.8841
55 RNS 0.8838
56 I2M 0.8833
57 C5A 0.8817
58 6JN 0.8816
59 PSJ 0.8813
60 PSE 0.8812
61 3BU 0.8810
62 HG3 0.8802
63 OEM 0.8801
64 PAF 0.8793
65 N7P 0.8781
66 IOM 0.8775
67 SC2 0.8771
68 FCN 0.8766
69 1AL 0.8765
70 CIT 0.8764
71 GOJ 0.8760
72 N6C 0.8754
73 MLT 0.8752
74 8EW 0.8749
75 KMH 0.8749
76 TRA 0.8749
77 TLA 0.8747
78 SOR 0.8744
79 NMJ 0.8741
80 XCZ 0.8738
81 7UC 0.8738
82 CDV 0.8734
83 LY0 0.8734
84 G8M 0.8728
85 SOL 0.8724
86 OAA 0.8721
87 FLC 0.8718
88 RNT 0.8715
89 PBE 0.8714
90 VPR 0.8709
91 FOM 0.8707
92 8GL 0.8707
93 IPM 0.8707
94 ALA PRO 0.8705
95 XLS 0.8705
96 3HG 0.8704
97 QDK 0.8703
98 X1R 0.8700
99 ROR 0.8698
100 B3M 0.8698
101 LTL 0.8696
102 0FA 0.8694
103 MLE 0.8693
104 DGN 0.8689
105 DMV 0.8684
106 CMS 0.8683
107 SRT 0.8679
108 EKN 0.8678
109 FM4 0.8669
110 NLP 0.8661
111 DAS 0.8657
112 ZGL 0.8652
113 CRN 0.8650
114 XYL 0.8647
115 GLY PRO 0.8643
116 ICF 0.8635
117 DCO 0.8624
118 DS0 0.8622
119 SKJ 0.8616
120 KDF 0.8607
121 MUC 0.8595
122 TEO 0.8586
123 GLY ALA 0.8582
124 TRC 0.8576
125 B09 0.8572
126 MTL 0.8565
127 5RP 0.8557
128 DIG 0.8539
129 9GB 0.8523
130 ITN 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YBH; Ligand: CIE; 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: 1ybh.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YBH; Ligand: CIE; 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: 1ybh.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: 32
This union binding pocket(no: 3) in the query (biounit: 1ybh.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5B47 TPP 21.3816
2 5B47 PYR 21.3816
3 4KGD FAD 38.4746
4 4KGD FAD 38.4746
5 2NXW TPP 38.5841
6 2NXW TPP 38.5841
7 1UPA TPP 41.5358
8 1UPA TPP 41.5358
9 1UPA TPP 41.5358
10 1UPA TPP 41.5358
11 2IHU TP9 42.4084
12 2IHU TP9 42.4084
13 2IHU TP9 42.4084
14 2IHU TP9 42.4084
15 3IAE D7K 42.9825
16 3IAE D7K 42.9825
17 4D5G TPP 43.2937
18 4D5G FAD 43.2937
19 4D5G TPP 43.2937
20 4D5G FAD 43.2937
21 2UZ1 TPP 43.5169
22 2UZ1 TPP 43.5169
23 2UZ1 TPP 43.5169
24 2UZ1 TPP 43.5169
25 4RJK TPP 44.6585
26 4RJK TPP 44.6585
27 4RJK TPP 44.6585
28 4RJK TPP 44.6585
29 4RJK TPP 44.6585
30 4RJK TPP 44.6585
31 1OZH HE3 45.2542
32 1OZH HE3 45.2542
Pocket No.: 4; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ybh.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ybh.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ybh.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1YBH; Ligand: CIE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1ybh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1YBH; Ligand: CIE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1ybh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1YBH; Ligand: CIE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1ybh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1YBH; Ligand: CIE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1ybh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: 10
This union binding pocket(no: 11) in the query (biounit: 1ybh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5B47 TPP 21.3816
2 5B47 PYR 21.3816
3 4KGD FAD 38.4746
4 4KGD FAD 38.4746
5 4D5G TPP 43.2937
6 4D5G FAD 43.2937
7 4D5G TPP 43.2937
8 4D5G FAD 43.2937
9 1OZH HE3 45.2542
10 1OZH HE3 45.2542
Pocket No.: 12; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1ybh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1ybh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1YBH; Ligand: P22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1ybh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1ybh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1ybh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 1ybh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 1YBH; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 1ybh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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