Receptor
PDB id Resolution Class Description Source Keywords
2XZI 1.45 Å EC: 3.2.1.18 THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: STRUCTURAL MECHANISTIC INSIGHTS ASPERGILLUS FUMIGATUS HYDROLASE
Ref.: THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: ST AND MECHANISTIC INSIGHTS. J.BIOL.CHEM. V. 286 10783 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
A:504;
B:503;
B:504;
B:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KDM A:500;
A:501;
B:500;
B:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
268.218 C9 H16 O9 C1[C@...
NA A:502;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NO2 A:505;
Invalid;
none;
submit data
46.005 N O2 N(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XZI 1.45 Å EC: 3.2.1.18 THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: STRUCTURAL MECHANISTIC INSIGHTS ASPERGILLUS FUMIGATUS HYDROLASE
Ref.: THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: ST AND MECHANISTIC INSIGHTS. J.BIOL.CHEM. V. 286 10783 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2XZI - KDM C9 H16 O9 C1[C@@H]([....
2 2XZJ - KFN C9 H14 O8 C1=C(O[C@H....
3 2XZK - K99 C9 H14 F2 O8 C([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 24 families.
1 2XZI - KDM C9 H16 O9 C1[C@@H]([....
2 2XZJ - KFN C9 H14 O8 C1=C(O[C@H....
3 2XZK - K99 C9 H14 F2 O8 C([C@H]([C....
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 2XZI - KDM C9 H16 O9 C1[C@@H]([....
2 2XZJ - KFN C9 H14 O8 C1=C(O[C@H....
3 2XZK - K99 C9 H14 F2 O8 C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KDM; 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: KDM; Similar ligands found: 53
No: Ligand Similarity coefficient
1 KFN 0.9621
2 N88 0.9102
3 IPT 0.9064
4 CRB 0.9032
5 YO5 0.8919
6 CR1 0.8893
7 XH2 0.8881
8 9GP 0.8879
9 NBG 0.8841
10 4XY 0.8833
11 QZ8 0.8806
12 TQU 0.8800
13 49N 0.8778
14 SQP 0.8774
15 DAN 0.8755
16 56N 0.8751
17 XQK 0.8748
18 4GP 0.8743
19 P20 0.8738
20 OSB 0.8732
21 GRX 0.8719
22 XD9 0.8712
23 1Z8 0.8711
24 MNA 0.8700
25 CSN 0.8695
26 1FF 0.8688
27 SFJ 0.8678
28 25O 0.8672
29 1PL 0.8661
30 692 0.8641
31 RGG 0.8633
32 B4O 0.8632
33 29B 0.8623
34 CE2 0.8621
35 4AM 0.8613
36 G1P 0.8611
37 JR2 0.8610
38 9AM 0.8604
39 EYA 0.8602
40 IBM 0.8601
41 49A 0.8600
42 GG5 0.8600
43 M4B 0.8594
44 2LX 0.8579
45 NIY 0.8571
46 M3Q 0.8567
47 ITP 0.8557
48 MOK 0.8557
49 78U 0.8546
50 1X8 0.8540
51 I59 0.8531
52 K3Y 0.8522
53 VYM 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XZI; Ligand: KDM; 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: 2xzi.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XZI; Ligand: KDM; 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: 2xzi.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XZI; Ligand: KDM; 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: 2xzi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XZI; Ligand: KDM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2xzi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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