Receptor
PDB id Resolution Class Description Source Keywords
6S0F 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF AN INVERTING FAMILY GH156 EXOSIALIDASE UNCULTURED BACTERIUM PG7 IN COMPLEX WITH 3-DEOXY-D-GLYCERO-2 -NONULOSONIC ACID UNCULTURED BACTERIUM PG7 (BETA/ALPHA )8 BARREL HYDROLASE SIALIDASE INVERTING HOMO
Ref.: INVERTING FAMILY GH156 SIALIDASES DEFINE AN UNUSUAL CATALYTIC MOTIF FOR GLYCOSIDASE ACTION. NAT COMMUN V. 10 4816 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:609;
A:604;
A:608;
B:603;
B:607;
A:607;
B:601;
B:608;
A:605;
A:601;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
KDN A:610;
B:609;
 Valid;
Valid;
 none;
none;
 submit data
268.218 C9 H16 O9 C1[C@...
SCN A:602;
A:606;
B:604;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
58.082 C N S C(#N)...
ACT B:602;
B:605;
B:606;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
TRS A:603;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S0E 1.9 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF AN INVERTING FAMILY GH156 EXOSIALIDASE UNCULTURED BACTERIUM PG7 IN COMPLEX WITH N-ACETYL-2,3-DEHYDD EOXYNEURAMINIC ACID UNCULTURED BACTERIUM PG7 (BETA/ALPHA )8 BARREL HYDROLASE SIALIDASE INVERTING HOMO
Ref.: INVERTING FAMILY GH156 SIALIDASES DEFINE AN UNUSUAL CATALYTIC MOTIF FOR GLYCOSIDASE ACTION. NAT COMMUN V. 10 4816 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6S0E - DAN C11 H17 N O8 CC(=O)N[C@....
2 6S00 - SLB C11 H19 N O9 CC(=O)N[C@....
3 6S0F - KDN C9 H16 O9 C1[C@@H]([....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6S0E - DAN C11 H17 N O8 CC(=O)N[C@....
2 6S00 - SLB C11 H19 N O9 CC(=O)N[C@....
3 6S0F - KDN C9 H16 O9 C1[C@@H]([....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6S0E - DAN C11 H17 N O8 CC(=O)N[C@....
2 6S00 - SLB C11 H19 N O9 CC(=O)N[C@....
3 6S0F - KDN C9 H16 O9 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KDN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 KDN 1 1
2 KDM 1 1
3 KDO 0.64 0.96875
4 SIA 0.568965 0.72093
5 SLB 0.568965 0.72093
6 NGE 0.55 0.704545
7 NGC 0.55 0.704545
8 42D 0.532258 0.659574
9 18D 0.532258 0.688889
10 FKD 0.473684 0.861111
11 K99 0.45614 0.861111
12 79J 0.42029 0.673913
13 KDF 0.411765 0.805556
Similar Ligands (3D)
Ligand no: 1; Ligand: KDN; Similar ligands found: 44
No: Ligand Similarity coefficient
1 KFN 0.9552
2 IPT 0.9018
3 7NU 0.8945
4 NBG 0.8936
5 CR1 0.8933
6 6G7 0.8879
7 4XY 0.8879
8 TQU 0.8878
9 9GP 0.8856
10 FWB 0.8833
11 EYA 0.8825
12 1FF 0.8818
13 EYM 0.8804
14 JAA 0.8787
15 2V0 0.8777
16 XQK 0.8773
17 25O 0.8759
18 GLY PHE 0.8744
19 GI3 0.8742
20 OSB 0.8739
21 1Z8 0.8730
22 YJW 0.8727
23 56N 0.8720
24 4GP 0.8713
25 CKU 0.8709
26 N88 0.8703
27 SQP 0.8685
28 CE2 0.8672
29 DAN 0.8670
30 6DL 0.8668
31 F6P 0.8668
32 OX2 0.8667
33 GRX 0.8657
34 3S6 0.8654
35 A9O 0.8630
36 W8G 0.8623
37 BPS 0.8601
38 MEX 0.8594
39 2LX 0.8586
40 P20 0.8584
41 9AM 0.8579
42 I46 0.8567
43 TRF 0.8567
44 1N4 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6S0E; 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: 6s0e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6S0E; 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: 6s0e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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