Receptor
PDB id Resolution Class Description Source Keywords
1H7T 2.48 Å EC: 2.7.7.38 THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTH OF ITS COMPLEXES WITH SUBSTRATES AND SUBSTRATE ANALOGUES, HC OMPLEX WITH CMP-NEUAC ESCHERICHIA COLI NUCLEOTIDYLTRANSFERASE CMP-KDO SYNTHETASE NUCLEOSIDE MONOPGLYCOSIDES LIPOPOLYSACCHARIDE BIOSYNTHESIS SUGAR-ACTIVATIENZYMES TRANSFERASE
Ref.: THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC A SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND SUBSTRATE ANALOGS J.MOL.BIOL. V. 312 143 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C5P SIA B:1242;
Valid;
none;
submit data
612.438 n/a P(=O)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H7F 2.12 Å EC: 2.7.7.38 THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND S UBSTRATE ANALOGUES, CMP COMPLEX ESCHERICHIA COLI NUCLEOTIDYLTRANSFERASE CMP-KDO SYNTHETASE NUCLEOSIDE MONOPHOSPHATE GLYCOSIDES LIPOPOLYSACCHARIDE BIOSYNTHESIS SUGAR-ACTIVATING ENZYMES
Ref.: THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND SUBSTRATE ANALOGS J.MOL.BIOL. V. 312 143 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1H7T - C5P SIA n/a n/a
3 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1H7T - C5P SIA n/a n/a
3 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Y6P - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3K8D Kd = 1.7 uM KDO C8 H14 O8 C1[C@H]([C....
3 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 1H7T - C5P SIA n/a n/a
5 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
6 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C5P SIA; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P SIA 1 1
2 NCC 0.728814 0.972973
3 CSF 0.576923 0.923077
4 FN5 0.534351 0.923077
5 CDP MG 0.5 0.917808
6 CDP RB0 0.5 0.945946
7 C 0.458716 0.88
8 CAR 0.458716 0.88
9 C5P 0.458716 0.88
10 C2G 0.458333 0.932432
11 CDM 0.451613 0.897436
12 CDP 0.447368 0.893333
13 SIA CMO 0.444444 0.605263
14 CDC 0.432 0.809524
15 FZQ 0.42623 0.781609
16 GAL SIA 0.425 0.662162
17 HF4 0.423729 0.893333
18 CTP 0.423729 0.893333
19 7XL 0.421488 0.92
20 2TM 0.416667 0.883117
21 C5G 0.414062 0.945946
22 CXY 0.410853 0.945946
23 0RC 0.409836 0.896104
24 SIA SIA 0.406504 0.666667
25 2FG SIA 0.404762 0.649351
26 BGC GAL SIA 0.404412 0.675676
27 PMT 0.404255 0.853659
28 SLB SIA SIA SIA SIA 0.403226 0.666667
29 SIA SIA SIA SIA SIA SIA SIA 0.403226 0.666667
30 SLB SIA SIA 0.403226 0.666667
31 SLB SIA SIA SIA 0.403226 0.666667
32 HQ5 0.401575 0.744444
33 G G 6MZ C 0.4 0.864198
Similar Ligands (3D)
Ligand no: 1; Ligand: C5P SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H7F; Ligand: C5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1h7f.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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