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Receptor
PDB id Resolution Class Description Source Keywords
4HGP 1.8 Å EC: 3.1.3.45 CRYSTAL STRUCTURE OF 2-KETO-3-DEOXYOCTULOSONATE 8-PHOSPHATE PHOSPHOHYDROLASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITT RANSITION STATE MIMIC HAEMOPHILUS INFLUENZAE ROSSMANN FOLD PHOSPHOHYDROYLASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE DIVERGENCE OF SUBSTRATE SP AND BIOLOGICAL FUNCTION WITHIN HAD PHOSPHATASES IN LIPOPOLYSACCHARIDE AND SIALIC ACID BIOSYNTHESIS. BIOCHEMISTRY V. 52 5372 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VN4 A:202;
Invalid;
none;
submit data
98.94 O3 V [O-][...
KDO A:203;
Valid;
none;
submit data
238.192 C8 H14 O8 C1[C@...
MG A:201;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HGP 1.8 Å EC: 3.1.3.45 CRYSTAL STRUCTURE OF 2-KETO-3-DEOXYOCTULOSONATE 8-PHOSPHATE PHOSPHOHYDROLASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITT RANSITION STATE MIMIC HAEMOPHILUS INFLUENZAE ROSSMANN FOLD PHOSPHOHYDROYLASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE DIVERGENCE OF SUBSTRATE SP AND BIOLOGICAL FUNCTION WITHIN HAD PHOSPHATASES IN LIPOPOLYSACCHARIDE AND SIALIC ACID BIOSYNTHESIS. BIOCHEMISTRY V. 52 5372 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HGP - KDO C8 H14 O8 C1[C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HGP - KDO C8 H14 O8 C1[C@H]([C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4UMD - CIT C6 H8 O7 C(C(=O)O)C....
2 4UME - KDO C8 H14 O8 C1[C@H]([C....
3 4UMF - KDO C8 H14 O8 C1[C@H]([C....
4 3I6B - KDO C8 H14 O8 C1[C@H]([C....
5 4HGP - KDO C8 H14 O8 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KDO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KDO 1 1
2 KDN 0.64 0.96875
3 KDM 0.64 0.96875
4 KDE 0.467742 0.864865
5 SLB 0.435484 0.704545
6 SIA 0.435484 0.704545
7 KDF 0.428571 0.833333
8 KDO KDO KDO 0.422535 0.8
9 NGC 0.421875 0.688889
10 NGE 0.421875 0.688889
11 18D 0.409091 0.673913
12 42D 0.409091 0.645833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6BR7 BEF 3.00752
2 2BHW NEX 3.88889
3 1Z5U CMP 4.44444
4 1L5Y BEF 4.51613
5 3O01 DXC 5
6 3FGZ BEF 5.46875
7 1TE2 PGA 5.55556
8 2B82 ADN 5.55556
9 2FKA BEF 6.20155
10 4IF4 BEF 10.5556
11 2RBK VN4 12.7778
12 5DX9 T6P 14.4444
13 1L7P SEP 24.4444
14 1L7N ALF 24.4444
15 1L7N AF3 24.4444
16 3E81 SLB 48.7805
Pocket No.: 2; Query (leader) PDB : 4HGP; Ligand: KDO; 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: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HGP; Ligand: KDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4hgp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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