Receptor
PDB id Resolution Class Description Source Keywords
1WCQ 2.1 Å EC: 3.2.1.18 MUTAGENESIS OF THE NUCLEOPHILIC TYROSINE IN A BACTERIAL SIAL PHENYLALANINE. MICROMONOSPORA VIRIDIFACIENS HYDROLASE SIALIDASE MICROMONOSPORA VIRIDIFACIENS HYDROLASNEURAMINIDASE GLYCOSIDASE
Ref.: TWO NUCLEOPHILIC MUTANTS OF THE MICROMONOSPORA VIRI SIALIDASE OPERATE WITH RETENTION OF CONFIGURATION B DIFFERENT MECHANISMS. CHEMBIOCHEM V. 6 1439 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAN A:1651;
B:1652;
C:1651;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 0.55 uM
291.255 C11 H17 N O8 CC(=O...
GOL A:1649;
A:1650;
B:1649;
B:1650;
B:1651;
C:1649;
C:1650;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA A:1648;
B:1648;
C:1648;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WCQ 2.1 Å EC: 3.2.1.18 MUTAGENESIS OF THE NUCLEOPHILIC TYROSINE IN A BACTERIAL SIAL PHENYLALANINE. MICROMONOSPORA VIRIDIFACIENS HYDROLASE SIALIDASE MICROMONOSPORA VIRIDIFACIENS HYDROLASNEURAMINIDASE GLYCOSIDASE
Ref.: TWO NUCLEOPHILIC MUTANTS OF THE MICROMONOSPORA VIRI SIALIDASE OPERATE WITH RETENTION OF CONFIGURATION B DIFFERENT MECHANISMS. CHEMBIOCHEM V. 6 1439 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2BER - SLB C11 H19 N O9 CC(=O)N[C@....
2 1W8N - GAL C6 H12 O6 C([C@@H]1[....
3 2BZD Kd ~ 1 mM GAL C6 H12 O6 C([C@@H]1[....
4 1W8O - GLC GAL n/a n/a
5 1WCQ Ki = 0.55 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 1EUU - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2BER - SLB C11 H19 N O9 CC(=O)N[C@....
2 1W8N - GAL C6 H12 O6 C([C@@H]1[....
3 2BZD Kd ~ 1 mM GAL C6 H12 O6 C([C@@H]1[....
4 1W8O - GLC GAL n/a n/a
5 1WCQ Ki = 0.55 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 1EUU - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2BER - SLB C11 H19 N O9 CC(=O)N[C@....
2 1W8N - GAL C6 H12 O6 C([C@@H]1[....
3 2BZD Kd ~ 1 mM GAL C6 H12 O6 C([C@@H]1[....
4 1W8O - GLC GAL n/a n/a
5 1WCQ Ki = 0.55 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 1EUU - GAL C6 H12 O6 C([C@@H]1[....
7 1EUS - DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 GC9 0.754386 0.933333
4 4AM 0.661017 0.913043
5 ZMR 0.615385 0.792453
6 KFN 0.542373 0.704545
7 49A 0.507692 0.87234
8 0HX 0.454545 0.75
9 RP6 0.452055 0.934783
10 LNV 0.434211 0.701754
11 FSI 0.408451 0.82
12 SLB 0.4 0.911111
13 SIA 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: DAN; Similar ligands found: 52
No: Ligand Similarity coefficient
1 DF4 0.9792
2 EQP 0.9783
3 E3M 0.9765
4 G28 0.9670
5 AXP 0.9657
6 NGE 0.9527
7 SFJ 0.9483
8 NGC 0.9350
9 2H8 0.9236
10 MNA 0.9230
11 9GW 0.9201
12 G39 0.9193
13 ST4 0.9184
14 42D 0.9176
15 ST5 0.9150
16 9GT 0.9105
17 SIA CMO 0.9051
18 18D 0.9030
19 MN0 0.9010
20 GOH 0.9001
21 9GQ 0.8971
22 9GN 0.8954
23 ST6 0.8953
24 SKD 0.8936
25 R2D 0.8931
26 9GZ 0.8929
27 5M8 0.8848
28 NIM 0.8848
29 NG1 0.8783
30 KDM 0.8755
31 KB8 0.8750
32 GYG 0.8720
33 FID 0.8714
34 FIR 0.8704
35 A0O 0.8700
36 CNP 0.8698
37 KDN 0.8670
38 3YW 0.8654
39 JT2 0.8647
40 3E2 0.8643
41 JUO 0.8627
42 ST1 0.8622
43 FIS 0.8610
44 G20 0.8608
45 U2P 0.8604
46 0L9 0.8587
47 53Q 0.8567
48 3N4 0.8564
49 GNT 0.8564
50 ET 0.8550
51 KLB 0.8543
52 SNG 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WCQ; Ligand: DAN; 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: 1wcq.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WCQ; Ligand: DAN; 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: 1wcq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1WCQ; Ligand: DAN; 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: 1wcq.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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