Receptor
PDB id Resolution Class Description Source Keywords
5WKC 2.33 Å EC: 2.2.1.6 SACCHAROMYCES CEREVISIAE ACETOHYDROXYACID SYNTHASE IN COMPLE HERBICIDE PENOXSULAM SACCHAROMYCES CEREVISIAE S288C AHAS ACETOHYDROXYACID SYNTHASE; SCAHAS; THIAMINE DIPHOSPHATADENINE DINUCLEOTIDE; PENOXSULAM; AMINOETHENETHIOL DIPHOSPHPERACETATE. STRUCTURAL PROTEIN TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF INHIBITIO BY HERBICIDES. PROC. NATL. ACAD. SCI. V. 115 E1945 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F50 B:705;
A:704;
E:705;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
76.051 C2 H4 O3 CC(=O...
FAD A:703;
E:703;
B:703;
D:703;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
TP9 E:704;
B:704;
D:704;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
412.296 C11 H18 N4 O7 P2 S Cc1nc...
MG B:701;
A:701;
D:701;
E:701;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PXD B:702;
E:702;
D:702;
A:702;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 2.2 nM
483.37 C16 H14 F5 N5 O5 S COc1c...
AUJ A:705;
Valid;
none;
submit data
501.366 C14 H23 N4 O10 P2 S Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WKC 2.33 Å EC: 2.2.1.6 SACCHAROMYCES CEREVISIAE ACETOHYDROXYACID SYNTHASE IN COMPLE HERBICIDE PENOXSULAM SACCHAROMYCES CEREVISIAE S288C AHAS ACETOHYDROXYACID SYNTHASE; SCAHAS; THIAMINE DIPHOSPHATADENINE DINUCLEOTIDE; PENOXSULAM; AMINOETHENETHIOL DIPHOSPHPERACETATE. STRUCTURAL PROTEIN TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF INHIBITIO BY HERBICIDES. PROC. NATL. ACAD. SCI. V. 115 E1945 2018 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WKC Ki = 2.2 nM PXD C16 H14 F5 N5 O5 S COc1cnc(n2....
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 5WKC Ki = 2.2 nM PXD C16 H14 F5 N5 O5 S COc1cnc(n2....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WKC Ki = 2.2 nM PXD C16 H14 F5 N5 O5 S COc1cnc(n2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F50; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 F50 1 1
2 PYR 0.428571 0.6
Ligand no: 2; Ligand: FAD; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 SAP 0.484615 0.811765
23 AGS 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 ATP 0.48062 0.851852
27 HEJ 0.48062 0.851852
28 AP5 0.480315 0.875
29 B4P 0.480315 0.875
30 ADP 0.480315 0.851852
31 ANP 0.477273 0.831325
32 5FA 0.476923 0.851852
33 AQP 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AT4 0.465116 0.821429
40 AN2 0.465116 0.841463
41 HQG 0.463235 0.841463
42 AD9 0.462121 0.831325
43 3OD 0.460993 0.876543
44 RBF 0.460938 0.790123
45 FB0 0.460606 0.835165
46 139 0.460526 0.858824
47 AP0 0.46 0.835294
48 A22 0.459854 0.864198
49 ACP 0.458015 0.853659
50 8QN 0.456522 0.864198
51 PRX 0.454545 0.831325
52 A1R 0.453237 0.86747
53 A3R 0.453237 0.86747
54 G3A 0.452055 0.902439
55 T5A 0.45098 0.872093
56 G5P 0.44898 0.902439
57 ATF 0.448529 0.821429
58 50T 0.44697 0.819277
59 OZV 0.446043 0.851852
60 6YZ 0.445255 0.853659
61 ACQ 0.444444 0.853659
62 CNV FAD 0.443182 0.917647
63 PAJ 0.442857 0.847059
64 ADQ 0.442857 0.853659
65 8LE 0.441176 0.855422
66 5AL 0.441176 0.864198
67 CA0 0.439394 0.853659
68 ADX 0.439394 0.775281
69 8LQ 0.438849 0.865854
70 A4P 0.437909 0.831461
71 25L 0.4375 0.864198
72 P33 FDA 0.436464 0.817204
73 KG4 0.43609 0.853659
74 5SV 0.435714 0.793103
75 8LH 0.434783 0.843373
76 OMR 0.434211 0.818182
77 TXE 0.434211 0.890244
78 45A 0.434109 0.829268
79 ABM 0.434109 0.829268
80 AMP 0.433071 0.82716
81 A 0.433071 0.82716
82 4AD 0.432624 0.855422
83 ADJ 0.432258 0.818182
84 B5Y 0.431507 0.878049
85 B5M 0.431507 0.878049
86 BIS 0.430556 0.802326
87 SRA 0.429688 0.788235
88 AFH 0.42953 0.825581
89 NXX 0.427632 0.865854
90 UP5 0.427632 0.878049
91 TXD 0.427632 0.890244
92 6V0 0.427632 0.857143
93 DND 0.427632 0.865854
94 DQV 0.426667 0.8875
95 SRP 0.42446 0.843373
96 PR8 0.423611 0.837209
97 TAT 0.423358 0.821429
98 T99 0.423358 0.821429
99 AMO 0.422535 0.865854
100 FYA 0.42069 0.864198
101 TXA 0.42069 0.865854
102 PTJ 0.42069 0.835294
103 CNA 0.420382 0.865854
104 00A 0.41958 0.823529
105 AHX 0.41958 0.835294
106 MAP 0.41844 0.811765
107 NAI 0.418301 0.845238
108 AU1 0.41791 0.831325
109 AP2 0.416667 0.843373
110 A12 0.416667 0.843373
111 9ZA 0.415493 0.845238
112 9ZD 0.415493 0.845238
113 25A 0.415493 0.851852
114 COD 0.415094 0.842697
115 4TC 0.412903 0.879518
116 APC 0.411765 0.843373
117 ME8 0.410959 0.806818
118 NB8 0.410959 0.835294
119 1ZZ 0.410959 0.806818
120 ADP MG 0.410448 0.82716
121 NAX 0.409091 0.837209
122 4UW 0.409091 0.825581
123 F2R 0.408805 0.850575
124 RBY 0.408759 0.843373
125 ADV 0.408759 0.843373
126 P1H 0.405882 0.818182
127 OOB 0.405594 0.864198
128 A A 0.40411 0.829268
129 LAD 0.40411 0.825581
130 UPA 0.403846 0.86747
131 4UU 0.401316 0.833333
132 GA7 0.401316 0.865854
133 A3D 0.401235 0.876543
134 80F 0.401235 0.808989
135 XAH 0.4 0.806818
136 DLL 0.4 0.864198
Ligand no: 3; Ligand: TP9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TP9 1 1
2 DPX 0.517241 0.9
3 G8G 0.430108 0.875
Ligand no: 4; Ligand: PXD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PXD 1 1
Ligand no: 5; Ligand: AUJ; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 AUJ 1 1
2 TDL 0.752809 0.974359
3 TDK 0.744444 0.974026
4 D7K 0.67 0.961538
5 T5X 0.653465 0.949367
6 T6F 0.653465 0.949367
7 O2T 0.635417 0.987013
8 HTL 0.630435 0.935065
9 TDW 0.630435 0.947368
10 THV 0.62766 0.935065
11 WWF 0.621053 0.911392
12 THY 0.597938 0.923077
13 TD6 0.584158 0.924051
14 TOG 0.58 0.924051
15 THW 0.574257 0.935065
16 TD9 0.572816 0.924051
17 TD8 0.572816 0.924051
18 TPP 0.55914 0.921053
19 5SR 0.556701 0.922078
20 8PA 0.554545 0.923077
21 V4E 0.520408 0.921053
22 TPW 0.494737 0.828947
23 PYI 0.479592 0.818182
24 TDP 0.47 0.907895
25 1U0 0.461538 0.846154
26 R1T 0.460784 0.842105
27 S1T 0.460784 0.842105
28 8EO 0.445545 0.851852
29 TMV 0.441176 0.884615
30 TPU 0.438776 0.802469
31 TPS 0.4375 0.881579
32 8FL 0.431373 0.829268
33 2TP 0.427184 0.886076
34 TZD 0.411765 0.819277
35 8EL 0.403846 0.829268
36 8EF 0.4 0.77381
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WKC; Ligand: PXD; 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: 5wkc.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WKC; Ligand: TP9; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 5wkc.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2VK4 TPP 36.9449
2 2VK4 TPP 36.9449
3 2VK4 TPP 36.9449
4 2VBF TPP 37.193
5 2VBF TPP 37.193
6 2NXW TPP 38.0531
7 2NXW TPP 38.0531
8 1ZPD DPX 41.0211
9 1ZPD DPX 41.0211
10 1ZPD DPX 41.0211
11 1ZPD DPX 41.0211
12 4D5G TPP 41.0866
13 4D5G FAD 41.0866
14 4D5G FAD 41.0866
15 4D5G TPP 41.0866
16 1OZH HE3 44.6996
17 1OZH HE3 44.6996
18 1OZH HE3 44.6996
19 1OZH HE3 44.6996
20 1UPA TPP 44.8517
21 1UPA TPP 44.8517
22 2IHT TPP 44.8517
23 2IHT TPP 44.8517
24 2IHT TPP 44.8517
25 1UPA TPP 44.8517
26 1UPA TPP 44.8517
27 2IHT TPP 44.8517
28 2IHU TP9 45.0262
29 2IHU TP9 45.0262
30 2IHU TP9 45.0262
31 2IHU TP9 45.0262
32 3IAE D7K 45.0877
33 3IAE D7K 45.0877
34 2UZ1 TPP 45.6483
35 2UZ1 TPP 45.6483
36 2UZ1 TPP 45.6483
37 2UZ1 TPP 45.6483
38 3EYA TDP 45.9016
39 3EYA TDP 45.9016
40 3EYA TDP 45.9016
41 3EYA TDP 45.9016
42 3EYA TDP 45.9016
43 3EYA TDP 45.9016
44 3EYA TDP 45.9016
45 3EYA TDP 45.9016
46 3EYA TDP 45.9016
47 3EYA TDP 45.9016
48 3EYA TDP 45.9016
49 3EYA TDP 45.9016
50 4RJK TPP 48.5114
51 4RJK TPP 48.5114
52 4RJK TPP 48.5114
53 4RJK TPP 48.5114
54 4RJK TPP 48.5114
55 4RJK TPP 48.5114
56 4RJK TPP 48.5114
57 4RJK TDL 48.5114
Pocket No.: 3; Query (leader) PDB : 5WKC; 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: 3) in the query (biounit: 5wkc.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5WKC; 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: 4) in the query (biounit: 5wkc.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5WKC; Ligand: F50; 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: 5wkc.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5WKC; Ligand: PXD; 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: 5wkc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5WKC; Ligand: AUJ; Similar sites found with APoc: 46
This union binding pocket(no: 7) in the query (biounit: 5wkc.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2VBF TPP 37.193
2 2VBF TPP 37.193
3 2NXW TPP 38.0531
4 2NXW TPP 38.0531
5 1ZPD DPX 41.0211
6 4D5G FAD 41.0866
7 4D5G TPP 41.0866
8 4D5G TPP 41.0866
9 4D5G FAD 41.0866
10 1OZH HE3 44.6996
11 1OZH HE3 44.6996
12 1OZH HE3 44.6996
13 1UPA TPP 44.8517
14 2IHT TPP 44.8517
15 1UPA TPP 44.8517
16 2IHT TPP 44.8517
17 2IHT TPP 44.8517
18 1UPA TPP 44.8517
19 1UPA TPP 44.8517
20 2IHT TPP 44.8517
21 2IHU TP9 45.0262
22 2IHU TP9 45.0262
23 2IHU TP9 45.0262
24 2IHU TP9 45.0262
25 3IAE D7K 45.0877
26 3IAE D7K 45.0877
27 2UZ1 TPP 45.6483
28 2UZ1 TPP 45.6483
29 2UZ1 TPP 45.6483
30 2UZ1 TPP 45.6483
31 3EYA TDP 45.9016
32 3EYA TDP 45.9016
33 3EYA TDP 45.9016
34 3EYA TDP 45.9016
35 3EYA TDP 45.9016
36 3EYA TDP 45.9016
37 3EYA TDP 45.9016
38 3EYA TDP 45.9016
39 4RJK TPP 48.5114
40 4RJK TPP 48.5114
41 4RJK TPP 48.5114
42 4RJK TPP 48.5114
43 4RJK TPP 48.5114
44 4RJK TPP 48.5114
45 4RJK TPP 48.5114
46 4RJK TDL 48.5114
Pocket No.: 8; Query (leader) PDB : 5WKC; 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: 8) in the query (biounit: 5wkc.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5WKC; Ligand: PXD; 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: 5wkc.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5WKC; Ligand: TP9; Similar sites found with APoc: 51
This union binding pocket(no: 10) in the query (biounit: 5wkc.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1QPB TPP 36.7673
2 2VK4 TPP 36.9449
3 2VK4 TPP 36.9449
4 2VBF TPP 37.193
5 2VBF TPP 37.193
6 2NXW TPP 38.0531
7 2NXW TPP 38.0531
8 1ZPD DPX 41.0211
9 1ZPD DPX 41.0211
10 1ZPD DPX 41.0211
11 1ZPD DPX 41.0211
12 4D5G TPP 41.0866
13 4D5G FAD 41.0866
14 4D5G TPP 41.0866
15 4D5G FAD 41.0866
16 1OZH HE3 44.6996
17 1OZH HE3 44.6996
18 1UPA TPP 44.8517
19 1UPA TPP 44.8517
20 1UPA TPP 44.8517
21 2IHT TPP 44.8517
22 2IHT TPP 44.8517
23 2IHT TPP 44.8517
24 1UPA TPP 44.8517
25 2IHT TPP 44.8517
26 3IAE D7K 45.0877
27 3IAE D7K 45.0877
28 2UZ1 TPP 45.6483
29 2UZ1 TPP 45.6483
30 2UZ1 TPP 45.6483
31 2UZ1 TPP 45.6483
32 3EYA TDP 45.9016
33 3EYA TDP 45.9016
34 3EYA TDP 45.9016
35 3EYA TDP 45.9016
36 3EYA TDP 45.9016
37 3EYA TDP 45.9016
38 3EYA TDP 45.9016
39 3EYA TDP 45.9016
40 3EYA TDP 45.9016
41 3EYA TDP 45.9016
42 3EYA TDP 45.9016
43 3EYA TDP 45.9016
44 4RJK TPP 48.5114
45 4RJK TPP 48.5114
46 4RJK TPP 48.5114
47 4RJK TPP 48.5114
48 4RJK TPP 48.5114
49 4RJK TPP 48.5114
50 4RJK TPP 48.5114
51 4RJK TDL 48.5114
Pocket No.: 11; Query (leader) PDB : 5WKC; Ligand: TP9; Similar sites found with APoc: 51
This union binding pocket(no: 11) in the query (biounit: 5wkc.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1QPB TPP 36.7673
2 2VK4 TPP 36.9449
3 2VK4 TPP 36.9449
4 2VBF TPP 37.193
5 2VBF TPP 37.193
6 2NXW TPP 38.0531
7 2NXW TPP 38.0531
8 1ZPD DPX 41.0211
9 1ZPD DPX 41.0211
10 1ZPD DPX 41.0211
11 1ZPD DPX 41.0211
12 4D5G FAD 41.0866
13 4D5G TPP 41.0866
14 4D5G FAD 41.0866
15 4D5G TPP 41.0866
16 1OZH HE3 44.6996
17 1OZH HE3 44.6996
18 1UPA TPP 44.8517
19 1UPA TPP 44.8517
20 2IHT TPP 44.8517
21 1UPA TPP 44.8517
22 2IHT TPP 44.8517
23 2IHT TPP 44.8517
24 1UPA TPP 44.8517
25 2IHT TPP 44.8517
26 3IAE D7K 45.0877
27 3IAE D7K 45.0877
28 2UZ1 TPP 45.6483
29 2UZ1 TPP 45.6483
30 2UZ1 TPP 45.6483
31 2UZ1 TPP 45.6483
32 3EYA TDP 45.9016
33 3EYA TDP 45.9016
34 3EYA TDP 45.9016
35 3EYA TDP 45.9016
36 3EYA TDP 45.9016
37 3EYA TDP 45.9016
38 3EYA TDP 45.9016
39 3EYA TDP 45.9016
40 3EYA TDP 45.9016
41 3EYA TDP 45.9016
42 3EYA TDP 45.9016
43 3EYA TDP 45.9016
44 4RJK TPP 48.5114
45 4RJK TPP 48.5114
46 4RJK TPP 48.5114
47 4RJK TPP 48.5114
48 4RJK TPP 48.5114
49 4RJK TPP 48.5114
50 4RJK TPP 48.5114
51 4RJK TDL 48.5114
Pocket No.: 12; Query (leader) PDB : 5WKC; Ligand: PXD; 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: 5wkc.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 5WKC; 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: 13) in the query (biounit: 5wkc.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 5WKC; Ligand: F50; 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: 5wkc.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 5WKC; Ligand: F50; 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: 5wkc.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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