Receptor
PDB id Resolution Class Description Source Keywords
4D4D 1.4 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANIFG BACILLUS CIRCULANS HYDROLASE GLYCOSIDE HYDROLASE GH76 CAZY MANNAN ENZYME- CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION TRANSITIO
Ref.: EVIDENCE FOR A BOAT CONFORMATION AT THE TRANSITION GH76 ALPHA-1,6-MANNANASES- KEY ENZYMES IN BACTERIAL FUNGAL MANNOPROTEIN METABOLISM ANGEW.CHEM.INT.ED.ENGL. V. 54 5378 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IFM MAN B:400;
A:400;
 Valid;
Valid;
 none;
none;
 Kd = 1.12 uM
310.323 n/a O(CC1...
EDO B:402;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N0F 1.69 Å EC: 3.2.1.101 THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN WITH 1,6-MANSIFG BACILLUS CIRCULANS GLYCOSIDE HYDROLASE COMPLEX MANNANASE S-LINKED POLYSACCHAHYDROLASE
Ref.: AN ATYPICAL INTERACTION EXPLAINS THE HIGH-AFFINITY NON-HYDROLYZABLE S-LINKED 1,6-ALPHA-MANNANASE INHIB CHEM. COMMUN. (CAMB.) V. 53 9238 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
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 4D4B - MSX MAN n/a n/a
2 5N0F Kd = 0.9 uM 7K2 C12 H23 N O7 S C1[C@@H]([....
3 4D4C Ki = 386.9 uM DMJ MAN n/a n/a
4 4D4D Kd = 1.12 uM IFM MAN n/a n/a
5 5AGD - BMA MAN MAN MAN MAN n/a n/a
6 5M77 Kd = 24.7 nM 7K2 7K3 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IFM MAN; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 IFM MAN 1 1
2 NOJ BGC 0.532258 0.893617
3 IFM BGC 0.516129 1
4 EDG AHR 0.483333 0.816327
5 MMA MAN 0.47541 0.680851
6 BGC GLC GLC GLC GLC 0.444444 0.711111
7 BGC GLC GLC GLC GLC GLC 0.444444 0.711111
8 MAN MAN BMA 0.442857 0.717391
9 7K2 7K3 0.43662 0.875
10 GLC GLC GLC 0.424658 0.717391
11 GLC IFM 0.41791 0.977273
12 Z9N GLC 0.41791 0.6875
13 RGG 0.416667 0.704545
14 BMA MAN MAN 0.414286 0.711111
15 DEG 0.409836 0.6
16 MMA MAN MAN 0.402778 0.680851
17 MMA 0.4 0.652174
18 AHR AHR 0.4 0.617021
19 MBG 0.4 0.652174
20 AMG 0.4 0.652174
21 GYP 0.4 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: IFM MAN; Similar ligands found: 17
No: Ligand Similarity coefficient
1 BMA MAN 0.9476
2 BGC GLC 0.9463
3 GLC GLC 0.9398
4 DMJ MAN 0.9382
5 GLC GLA 0.9315
6 MAN MAN 0.9292
7 GLC BGC 0.9235
8 7D1 MAN 0.9136
9 7K2 0.9106
10 BMA GLA 0.9053
11 BGC GLA 0.9048
12 XMM 0.8877
13 SFF 0.8832
14 0B3 0.8789
15 SER MAN 0.8752
16 0B4 0.8558
17 M0N 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N0F; Ligand: 7K2; 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: 5n0f.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N0F; Ligand: 7K2; 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: 5n0f.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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