Receptor
PDB id Resolution Class Description Source Keywords
3FK0 1.7 Å EC: 2.5.1.19 E. COLI EPSP SYNTHASE (TIPS MUTATION) LIGANDED WITH S3P ESCHERICHIA COLI K-12 INSIDE-OUT ALPHA-BETA BARREL AMINO-ACID BIOSYNTHESIS AROMAACID BIOSYNTHESIS CYTOPLASM TRANSFERASE
Ref.: STRUCTURAL BASIS OF GLYPHOSATE RESISTANCE RESULTING DOUBLE MUTATION THR97 -> ILE AND PRO101 -> SER IN 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE FROM ES COLI. J.BIOL.CHEM. V. 284 9854 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:429;
A:430;
A:431;
A:432;
A:433;
A:434;
A:435;
A:436;
A:437;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
S3P A:428;
Valid;
none;
submit data
254.131 C7 H11 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PQ9 1.6 Å EC: 2.5.1.19 E. COLI EPSPS LIGANDED WITH (R)-DIFLUOROMETHYL TETRAHEDRAL R INTERMEDIATE ANALOG ESCHERICHIA COLI INSIDE-OUT ALPHA/BETA BARREL TRANSFERASE
Ref.: DIFFERENTIAL INHIBITION OF CLASS I AND CLASS II 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASES BY TET REACTION INTERMEDIATE ANALOGUES. BIOCHEMISTRY V. 46 13344 2007
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki = 16 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki = 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S3P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 S3P 1 1
2 EPS 0.545455 0.897436
3 RC1 0.508475 0.875
4 SC1 0.508475 0.875
5 SKP 0.491803 0.897436
6 SPQ 0.46875 0.813953
7 GG9 0.461538 0.875
8 SKM 0.456522 0.641026
9 6TO 0.421875 0.675
Similar Ligands (3D)
Ligand no: 1; Ligand: S3P; Similar ligands found: 131
No: Ligand Similarity coefficient
1 CSN 0.9257
2 G1P 0.9152
3 CRB 0.9118
4 MZM 0.9117
5 EYA 0.9055
6 EYM 0.9054
7 R8Y 0.9050
8 QMS 0.9041
9 5OF 0.9034
10 4XY 0.9012
11 T6Z 0.9012
12 NBG 0.9010
13 KFN 0.9009
14 LF5 0.8990
15 VM1 0.8971
16 NLA 0.8934
17 GL1 0.8929
18 ISJ 0.8921
19 DNC 0.8920
20 FWB 0.8916
21 CR1 0.8909
22 1X8 0.8903
23 OX2 0.8901
24 KED 0.8899
25 EY7 0.8895
26 U7E 0.8877
27 M3Q 0.8872
28 GN1 0.8871
29 1PL 0.8870
30 MUR 0.8867
31 MYI 0.8865
32 7I2 0.8864
33 I7A 0.8863
34 IPT 0.8860
35 0GY 0.8856
36 R1P 0.8835
37 CG8 0.8833
38 JAA 0.8833
39 6DP 0.8824
40 LEL 0.8817
41 EWG 0.8816
42 M1P 0.8802
43 7FF 0.8801
44 DG2 0.8795
45 5F5 0.8779
46 15A 0.8777
47 AZM 0.8777
48 MNP 0.8772
49 772 0.8771
50 MB1 0.8770
51 OKM 0.8768
52 790 0.8766
53 4AV 0.8766
54 NQM 0.8766
55 TQU 0.8764
56 A0O 0.8764
57 I7B 0.8763
58 ASG 0.8758
59 7WR 0.8758
60 512 0.8757
61 BN1 0.8757
62 6R8 0.8754
63 I4D 0.8749
64 2UZ 0.8749
65 TWB 0.8741
66 AVA 0.8740
67 2J9 0.8734
68 KDO 0.8734
69 HLD 0.8732
70 2VQ 0.8725
71 5F8 0.8725
72 ZON 0.8723
73 982 0.8718
74 HCA 0.8711
75 NPA 0.8705
76 PMV 0.8704
77 RD4 0.8703
78 F1X 0.8699
79 7ZC 0.8696
80 CE2 0.8694
81 8WZ 0.8690
82 HJ7 0.8681
83 IOS 0.8680
84 LIP 0.8680
85 U1K 0.8679
86 EDM 0.8679
87 8VE 0.8679
88 DNF 0.8676
89 GFP 0.8674
90 G01 0.8674
91 TNF 0.8673
92 NLQ 0.8671
93 5PX 0.8668
94 2O6 0.8663
95 774 0.8658
96 NLG 0.8650
97 BOQ 0.8644
98 SRO 0.8644
99 BB4 0.8643
100 N8Q 0.8642
101 4A5 0.8641
102 PA5 0.8640
103 KYA 0.8637
104 0GZ 0.8636
105 FUJ 0.8635
106 5FL 0.8634
107 OAI 0.8634
108 CPW 0.8634
109 JV4 0.8633
110 JVA 0.8630
111 ALA GLU 0.8623
112 JR2 0.8620
113 X6P 0.8620
114 TXW 0.8610
115 GPM 0.8609
116 IBM 0.8608
117 TA6 0.8602
118 CIT 0.8601
119 692 0.8596
120 B4O 0.8595
121 8GK 0.8592
122 W8G 0.8592
123 2V0 0.8585
124 GNL 0.8583
125 SG2 0.8580
126 AVO 0.8572
127 1X7 0.8563
128 2D3 0.8561
129 BK9 0.8559
130 MS0 0.8534
131 TNL 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PQ9; Ligand: GG9; 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: 2pq9.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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