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Receptor
PDB id Resolution Class Description Source Keywords
3WJO 2.45 Å EC: 2.5.1.- CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH ISOPENTENYL PYROPHOSPHATE (IPP) ESCHERICHIA COLI PRENYLTRANSFERASE SITE-DIRECTED MUTAGENESIS PRODUCT CHAIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF LIGAND-BOUND OCTAPRENYL PYROP SYNTHASE FROM ESCHERICHIA COLI REVEAL THE CATALYTIC CHAIN-LENGTH DETERMINING MECHANISMS PROTEINS 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPE A:401;
A:402;
Valid;
Valid;
none;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WJO 2.45 Å EC: 2.5.1.- CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH ISOPENTENYL PYROPHOSPHATE (IPP) ESCHERICHIA COLI PRENYLTRANSFERASE SITE-DIRECTED MUTAGENESIS PRODUCT CHAIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF LIGAND-BOUND OCTAPRENYL PYROP SYNTHASE FROM ESCHERICHIA COLI REVEAL THE CATALYTIC CHAIN-LENGTH DETERMINING MECHANISMS PROTEINS 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WJO - IPE C5 H12 O7 P2 CC(=C)CCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 IPE 1 1
2 IP8 0.617647 0.918919
3 0O3 0.589744 0.871795
4 0CJ 0.536585 0.780488
5 P23 0.527778 0.815789
6 ISY 0.487805 0.85
7 DED 0.487179 0.653061
8 IPR 0.475 0.820513
9 P25 0.463415 0.825
10 P22 0.444444 0.710526
11 43W 0.439024 0.789474
12 0CH 0.439024 0.731707
13 EIP 0.431818 0.846154
14 0JX 0.428571 0.810811
15 DMA 0.428571 0.794872
16 0K2 0.418605 0.74359
17 BHI 0.413043 0.767442
18 DP6 0.408163 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WJO; Ligand: IPE; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3wjo.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2GBB CIT 9.61539
2 1YHM AHD 20.4748
3 4JZB P2H 23.1454
4 4JZX 476 23.1454
5 4K10 NI9 23.1454
6 4LPG 1MV 29.0801
7 4DXJ 0M9 29.9703
8 2Z7I 742 35.0148
9 1UBY DMA 37.6855
10 4UMJ BFQ 38.5135
11 1RQJ RIS 39.1304
12 3KRO PPV 45.4237
13 3KRO IPE 45.4237
14 3KRO DST 45.4237
Pocket No.: 2; Query (leader) PDB : 3WJO; Ligand: IPE; Similar sites found with APoc: 64
This union binding pocket(no: 2) in the query (biounit: 3wjo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1S16 ANP 1.48368
2 4NES UDP 1.48368
3 1DQX BMP 1.49813
4 4X8O AP5 1.86916
5 2YNC YNC 2.07715
6 1ONI BEZ 2.17391
7 4M51 BEZ 2.37389
8 4OKZ 3E9 2.67062
9 3WCA FPS 2.67062
10 3IWK NAD 2.67062
11 1SR7 MOF 2.7027
12 5WM2 AMP 2.96736
13 5TWO 7MV 3.30882
14 2FZH DH1 3.39806
15 1IIU RTL 3.44828
16 4HKP TKW 3.52564
17 4NMC 2OP 3.56083
18 5DLY SAH 3.7594
19 5DLY 5D7 3.7594
20 3MI2 PFU 3.94265
21 4EWH T77 4
22 3GBR PRP 4.1543
23 4JBI NDP 4.1543
24 2PTR 2SA 4.1543
25 1IID NHM 4.45104
26 2O07 SPD 4.60526
27 3V66 D3A 4.74777
28 1V08 NTZ 4.74777
29 3V1V GST 5.34125
30 1FND FAD 5.41401
31 1FND A2P 5.41401
32 2VZZ SCA 5.50459
33 5GUE GGS 5.63798
34 4IAE 1DX 5.82011
35 5EK3 5PK 6.23145
36 1VM6 NAD 6.57895
37 4LA7 A1O 6.73575
38 2Q28 ADP 6.82493
39 1T0S BML 7.12166
40 4IY7 KOU 7.12166
41 5AB7 MLC 7.29412
42 2ZCQ B65 7.84983
43 1BGQ RDC 8
44 3VPB ADP 8.92857
45 4H53 SLB 9.02062
46 5Z84 PGV 10.5882
47 2DYS PGV 10.5882
48 2DYR PGV 10.5882
49 5ZCO PGV 10.5882
50 5FOM A2H 10.6529
51 2AEL SAZ 11.276
52 3H78 BE2 12.4629
53 2AMT GPP 16.9811
54 2FTB OLA 17.6
55 4XB4 45D 19.0789
56 1IR2 CAP 20
57 4JZX IPE 23.1454
58 4JZB IPE 23.1454
59 2P1C GG3 24.0356
60 4DXJ IPE 29.9703
61 3LDW IPE 30.8605
62 3LDW ZOL 30.8605
63 2O1O RIS 34.4214
64 2J1P GRG 37.5427
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