Receptor
PDB id Resolution Class Description Source Keywords
4X49 2.01 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE INTRAMOLECULAR TRANS-SIALIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH OSELTAMIVIR CARBOXYLATE RUMINOCOCCUS GNAVUS ATCC 29149 INTRAMOLECULAR TRANS-SIALIDASE SIALIDASE NEURAMINIDASE OSELTAMIVIR CARBOXYLATE TAMIFLU INHIBITOR COMPLEX HYDROANHYDROSIALIDASE
Ref.: DISCOVERY OF INTRAMOLECULAR TRANS-SIALIDASES IN HUM MICROBIOTA SUGGESTS NOVEL MECHANISMS OF MUCOSAL ADA NAT COMMUN V. 6 7624 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:803;
A:805;
A:806;
A:804;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CA A:802;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
ACE A:809;
A:808;
A:807;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
44.053 C2 H4 O CC=O
G39 A:801;
 Valid;
 none;
 ic50 = 0.0296 mM
284.351 C14 H24 N2 O4 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6K 1.94 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE INTRAMOLECULAR TRANS-SIALIDASE FROM RUMINOCOCCUS GNAVUS IN COMPLEX WITH SIASTATIN B RUMINOCOCCUS GNAVUS CC55_001C INTRAMOLECULAR TRANS-SIALIDASE SIALIDASE NEURAMINIDASE SB INHIBITOR COMPLEX HYDROLASE ANHYDROSIALIDASE
Ref.: DISCOVERY OF INTRAMOLECULAR TRANS-SIALIDASES IN HUM MICROBIOTA SUGGESTS NOVEL MECHANISMS OF MUCOSAL ADA NAT COMMUN V. 6 7624 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
2 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
3 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
4 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
2 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
3 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
4 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 [H]/N=C(N)....
4 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
5 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 7A5X - R7H C18 H30 N4 O8 S CCOCCn1cc(....
7 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
8 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
9 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
10 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
11 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
12 6QZH Kd = 3 nM JLW C22 H29 N5 O5 S Cc1ccc(c(c....
13 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
14 1SLI - DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G39; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 G39 1 1
2 22N 1 1
3 EEW 0.560606 0.759259
4 2H8 0.5 0.911111
5 EF8 0.436782 0.602941
Similar Ligands (3D)
Ligand no: 1; Ligand: G39; Similar ligands found: 30
No: Ligand Similarity coefficient
1 0HX 0.9804
2 G28 0.9526
3 9AM 0.9412
4 DF4 0.9330
5 EQP 0.9274
6 49A 0.9272
7 DAN 0.9193
8 E3M 0.9185
9 GC9 0.9165
10 4AM 0.9151
11 SLB 0.9133
12 ST4 0.9005
13 SIA 0.8962
14 NG1 0.8936
15 9GW 0.8932
16 AXP 0.8927
17 AMU 0.8922
18 9GQ 0.8861
19 ST1 0.8840
20 9GT 0.8823
21 9GN 0.8808
22 SKD 0.8797
23 KB8 0.8776
24 ZY6 0.8767
25 5M8 0.8758
26 NGE 0.8739
27 9GZ 0.8735
28 ST5 0.8686
29 QVK 0.8673
30 FDI 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6K; Ligand: 3XR; 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: 4x6k.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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