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Receptor
PDB id Resolution Class Description Source Keywords
1V2G 2 Å EC: 3.1.1.5 THE L109P MUTANT OF E. COLI THIOESTERASE I/PROTEASE I/LYSOPHOSPHOLIPASE L1 (TAP) IN COMPLEXED WITH OCTANOIC A CID ESCHERICHIA COLI SGNH-HYDROLASE FOLD
Ref.: SUBSTRATE SPECIFICITIES OF ESCHERICHIA COLI THIOESTERASE I/PROTEASE I/LYSOPHOSPHOLIPASE L1 ARE GOVERNED BY ITS SWITCH LOOP MOVEMENT BIOCHEMISTRY V. 44 1971 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD A:601;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
OCA A:201;
Valid;
none;
submit data
144.211 C8 H16 O2 CCCCC...
SO4 A:501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V2G 2 Å EC: 3.1.1.5 THE L109P MUTANT OF E. COLI THIOESTERASE I/PROTEASE I/LYSOPHOSPHOLIPASE L1 (TAP) IN COMPLEXED WITH OCTANOIC A CID ESCHERICHIA COLI SGNH-HYDROLASE FOLD
Ref.: SUBSTRATE SPECIFICITIES OF ESCHERICHIA COLI THIOESTERASE I/PROTEASE I/LYSOPHOSPHOLIPASE L1 ARE GOVERNED BY ITS SWITCH LOOP MOVEMENT BIOCHEMISTRY V. 44 1971 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V2G - OCA C8 H16 O2 CCCCCCCC(=....
2 1U8U - OCA C8 H16 O2 CCCCCCCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V2G - OCA C8 H16 O2 CCCCCCCC(=....
2 1U8U - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1V2G - OCA C8 H16 O2 CCCCCCCC(=....
2 1U8U - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OCA; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 OCA 1 1
2 MYR 0.956522 1
3 EW8 0.956522 1
4 TDA 0.956522 1
5 F15 0.956522 1
6 PLM 0.956522 1
7 STE 0.956522 1
8 X90 0.956522 1
9 DAO 0.956522 1
10 KNA 0.956522 1
11 DCR 0.956522 1
12 F23 0.956522 1
13 11A 0.956522 1
14 DKA 0.956522 1
15 SHV 0.869565 0.952381
16 KTC 0.758621 0.875
17 6NA 0.75 0.904762
18 AZ1 0.695652 0.64
19 OLA 0.6875 0.954545
20 NER 0.6875 0.954545
21 ELA 0.6875 0.954545
22 PML 0.652174 0.6
23 VCA 0.636364 0.954545
24 PAM 0.636364 0.954545
25 LEA 0.625 0.809524
26 3LA 0.575758 0.8
27 MYZ 0.558824 0.909091
28 12H 0.551724 0.615385
29 ODD 0.540541 0.913043
30 BRC 0.533333 0.666667
31 14V 0.527778 0.740741
32 M12 0.515152 0.869565
33 14U 0.514286 0.703704
34 EOD 0.512821 0.7
35 EIC 0.512821 0.913043
36 BUA 0.5 0.666667
37 D0G 0.472222 0.954545
38 BMJ 0.472222 0.954545
39 BNV 0.472222 0.954545
40 OOA 0.454545 0.76
41 9J6 0.454545 0.666667
42 RCL 0.446809 0.84
43 5UF 0.444444 0.807692
44 HXD 0.432432 0.807692
45 56S 0.432432 0.653846
46 FTT 0.432432 0.807692
47 ODT 0.428571 0.782609
48 LNL 0.418605 0.826087
49 3X1 0.416667 0.818182
50 6UL 0.410256 0.68
51 CUY 0.410256 0.68
52 CNS 0.410256 0.68
53 243 0.408163 0.807692
54 HOC 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V2G; Ligand: OCA; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 1v2g.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2B56 U5P 1.57895
2 4A1O JLN 2.10526
3 1U72 MTX 2.15054
4 1U72 NDP 2.15054
5 1A99 PUT 2.63158
6 5V8E CIT 3.15789
7 4EN4 ATP 3.68421
8 4EN4 GT1 3.68421
9 4EN4 GT0 3.68421
10 4Z0H NAD 3.68421
11 3WGT QSC 4.21053
12 4JB1 NAP 4.21053
13 4JB1 FAD 4.21053
14 3RT4 LP5 4.21053
15 2PS1 ORO 4.21053
16 6G47 SIA 4.73684
17 5UY8 AMZ 4.73684
18 3A3B RBF 4.73684
19 3A3B FMN 4.73684
20 5W7D PX8 6.31579
21 5W7D MYR 6.31579
22 1RYI FAD 6.31579
23 4U60 SIA 7.36842
24 4U60 SIA GAL NGA 7.36842
25 5Y6Q MCN 7.89474
26 3HRD MCN 8.75
27 5F5N NAD 9.47368
28 5JIL 6KL 10
29 5X9D 80F 10
30 3GPO APR 12.5
31 1KC7 PPR 13.6842
32 3EWP APR 16.3842
33 5W7C DAO FTT 26.6187
34 5B5S BOG 27.8947
Pocket No.: 2; Query (leader) PDB : 1V2G; Ligand: OCA; 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: 1v2g.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V2G; Ligand: OCA; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1v2g.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1MJH ATP None
2 1D09 PAL 20
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