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;
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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 6 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 6 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 3 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 0CH 0.439024 0.731707
12 43W 0.439024 0.789474
13 EIP 0.431818 0.846154
14 DMA 0.428571 0.794872
15 0JX 0.428571 0.810811
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wjo.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WJO; Ligand: IPE; Similar sites found: 53
This union binding pocket(no: 2) in the query (biounit: 3wjo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NES UDP 0.01929 0.40635 1.48368
2 1DQX BMP 0.02278 0.40685 1.49813
3 2NYR SVR 0.03474 0.40784 1.84502
4 4X8O AP5 0.04746 0.4159 1.86916
5 2YNC YNC 0.04694 0.40896 2.07715
6 4OKZ 3E9 0.01312 0.42103 2.67062
7 3WCA FPS 0.03859 0.40185 2.67062
8 1SR7 MOF 0.0393 0.40408 2.7027
9 5TWO 7MV 0.02659 0.40572 3.30882
10 2FZH DH1 0.02279 0.42752 3.39806
11 4NMC 2OP 0.04843 0.40608 3.56083
12 5DLY 5D7 0.03432 0.41861 3.7594
13 5DLY SAH 0.0319 0.41861 3.7594
14 3MI2 PFU 0.04112 0.41998 3.94265
15 4JBI NDP 0.02193 0.41126 4.1543
16 1IID NHM 0.03609 0.41959 4.45104
17 3S7O LBV 0.02963 0.40784 4.45104
18 2O07 SPD 0.04331 0.40208 4.60526
19 3V66 D3A 0.02061 0.4276 4.74777
20 1V08 NTZ 0.01975 0.40618 4.74777
21 3V1V GST 0.005951 0.43387 5.34125
22 1FND FAD 0.02213 0.42294 5.41401
23 1FND A2P 0.02213 0.42294 5.41401
24 2VZZ SCA 0.04782 0.40049 5.50459
25 5GUE GGS 0.02223 0.41067 5.63798
26 5T2Z 017 0.03626 0.40698 6.06061
27 1VM6 NAD 0.03438 0.40529 6.57895
28 3WYJ H78 0.03919 0.42869 6.71937
29 2ZCQ B65 0.006715 0.46021 7.84983
30 1BGQ RDC 0.02172 0.41294 8
31 4H53 SLB 0.0233 0.40175 9.02062
32 2AEL SAZ 0.012 0.4161 11.276
33 2AMT GPP 0.02085 0.4156 16.9811
34 4XB4 45D 0.01879 0.42147 19.0789
35 1YHM AHD 0.003884 0.42917 20.4748
36 2GJ3 FAD 0.04562 0.41493 21.6667
37 4JZX IPE 0.000001645 0.60576 23.1454
38 4JZB IPE 0.000002396 0.59603 23.1454
39 4JZX 476 0.001441 0.46738 23.1454
40 4JZB P2H 0.001471 0.46172 23.1454
41 2P1C GG3 0.000267 0.52519 24.0356
42 4DXJ IPE 0.000001329 0.64242 29.9703
43 4DXJ 0M9 0.000001128 0.64242 29.9703
44 3LDW IPE 0.000001526 0.64091 30.8605
45 3LDW ZOL 0.000002133 0.64091 30.8605
46 2O1O RIS 0.0108 0.4067 34.4214
47 2Z7I 742 0.0006343 0.52853 35.0148
48 2J1P GRG 0.000005148 0.60055 37.5427
49 4UMJ BFQ 0.0008822 0.42935 38.5135
50 1RQJ RIS 0.00000009482 0.69823 39.1304
51 3KRO DST 0.000000004674 0.77313 45.4237
52 3KRO IPE 0.000000004674 0.77313 45.4237
53 3KRO PPV 0.00000341 0.5948 45.4237
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