Receptor
PDB id Resolution Class Description Source Keywords
2XUA 1.9 Å EC: 3.1.1.24 CRYSTAL STRUCTURE OF THE ENOL-LACTONASE FROM BURKHOLDERIA XENOVORANS LB400 BURKHOLDERIA XENOVORANS HYDROLASE CATECHOL METABOLISM
Ref.: A PRODUCT ANALOG BOUND FORM OF 3-OXOADIPATE-ENOL- L (PCAD) REVEALS A MULTIFUNCTIONAL ROLE FOR THE DIVER DOMAIN. J.MOL.BIOL. V. 406 649 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SHF H:1265;
Valid;
none;
submit data
116.115 C5 H8 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XUA 1.9 Å EC: 3.1.1.24 CRYSTAL STRUCTURE OF THE ENOL-LACTONASE FROM BURKHOLDERIA XENOVORANS LB400 BURKHOLDERIA XENOVORANS HYDROLASE CATECHOL METABOLISM
Ref.: A PRODUCT ANALOG BOUND FORM OF 3-OXOADIPATE-ENOL- L (PCAD) REVEALS A MULTIFUNCTIONAL ROLE FOR THE DIVER DOMAIN. J.MOL.BIOL. V. 406 649 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SHF; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SHF 1 1
2 AAE 0.5 0.777778
3 BUQ 0.5 0.619048
4 BUA 0.5 0.722222
5 LEA 0.434783 0.7
6 GUA 0.428571 0.619048
7 AKG 0.416667 0.666667
8 4MV 0.416667 0.736842
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XUA; Ligand: SHF; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 2xua.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EOY ASN ASP TRP LEU LEU PRO SER TYR 0.01919 0.40097 None
2 5A6N U7E 0.01368 0.41694 1.8797
3 2GWD GLU 0.0126 0.40414 1.8797
4 1U0A BGC BGC BGC BGC 0.01104 0.42066 2.33645
5 3TKY SAH 0.0185 0.40508 3.00752
6 1TIW TFB 0.04181 0.40462 3.00752
7 3N9Y CLR 0.02245 0.40348 3.50877
8 2LBD REA 0.0179 0.41611 3.7594
9 4K38 SAM 0.01282 0.41594 4.13534
10 4K39 SAM 0.02046 0.40335 4.13534
11 3B2Q ATP 0.02561 0.4035 5.6391
12 2J07 FAD 0.04271 0.40576 7.89474
13 2J07 HDF 0.04271 0.40576 7.89474
14 2IV2 2MD 0.04804 0.40039 8.64662
15 2DYR PEK 0.04854 0.40063 20
16 5DJ5 GR2 0.008932 0.40928 31.203
17 4UHF BUA 0.002768 0.44733 44.3609
Feedback