Receptor
PDB id Resolution Class Description Source Keywords
4UME 2.09 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-DEOXY-D-MANNO-OCTULOSONATE 8- PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS IN C OMPLEX WITH MAGNESIUM ION AND KDO MOLECULE MORAXELLA CATARRHALIS BC8 HYDROLASE HAD SUPERFAMILY
Ref.: LIGAND-BOUND STRUCTURES OF 3-DEOXY-D-MANNO-OCTULOSO 8-PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS WATER CHANNEL CONNECTING TO THE ACTIVE SITE FOR THE STEP OF CATALYSIS ACTA CRYSTALLOGR.,SECT.D V. 71 239 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1175;
A:1178;
A:1177;
A:1176;
Part of Protein;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
KDO A:1174;
Valid;
none;
submit data
238.192 C8 H14 O8 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UME 2.09 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 3-DEOXY-D-MANNO-OCTULOSONATE 8- PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS IN C OMPLEX WITH MAGNESIUM ION AND KDO MOLECULE MORAXELLA CATARRHALIS BC8 HYDROLASE HAD SUPERFAMILY
Ref.: LIGAND-BOUND STRUCTURES OF 3-DEOXY-D-MANNO-OCTULOSO 8-PHOSPHATE PHOSPHATASE FROM MORAXELLA CATARRHALIS WATER CHANNEL CONNECTING TO THE ACTIVE SITE FOR THE STEP OF CATALYSIS ACTA CRYSTALLOGR.,SECT.D V. 71 239 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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: 11
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 18D 0.409091 0.673913
11 42D 0.409091 0.645833
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UME; Ligand: KDO; 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: 4ume.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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