Receptor
PDB id Resolution Class Description Source Keywords
4V27 1.9 Å EC: 3.2.1.130 STRUCTURE OF THE GH99 ENDO-ALPHA-MANNANASE FROM BACTEROIDES XYLANISOLVENS IN COMPLEX WITH MANNOSE-ALPHA-1,3-ISOFAGOMINE BACTEROIDES XYLANISOLVENS HYDROLASE GH99 CAZY MANNAN BACTEROIDES POLYSACCHARIDE UTILISATION ENZYME-CARBOHYDRATE INTERACTION INHIBITOR GLYCOSIDASE INHIBITION
Ref.: STRUCTURAL AND KINETIC DISSECTION OF THE ENDO-ALPHA MANNANASE ACTIVITY OF BACTERIAL GH99 GLYCOSIDE HYDR FROM BACTEROIDES SPP. CHEMISTRY V. 21 1966 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN IFM A:500;
Valid;
none;
Kd = 140 nM
310.323 n/a O1C(O...
EDO A:601;
A:600;
A:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYR 1.14 Å EC: 3.2.1.130 STRUCTURE OF THE GH99 ENDO-ALPHA-MANNANASE FROM BACTEROIDES XYLANISOLVENS IN COMPLEX WITH MANNOSE-ALPHA-1,3-NOEUROMYCIN BACTEROIDES XYLANISOLVENS XB1A ENDOMANNANASE ENDOMANNOSIDASE GH99 NOEUROMYCIN HYDROLASE N- GLYCOSYLATION GLYCOSYLATION INHIBITOR INHIBITION SHAPE CHARHYDROLASE
Ref.: CONTRIBUTION OF SHAPE AND CHARGE TO THE INHIBITION FAMILY GH99 ENDO-ALPHA-1,2-MANNANASE. J. AM. CHEM. SOC. V. 139 1089 2017
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 5MC8 - MAN DGO n/a n/a
3 5LYR Kd = 0.013 uM MAN MNM n/a n/a
4 4AD5 - MAN MAN n/a n/a
5 4V27 Kd = 140 nM MAN IFM n/a n/a
6 5M5D Kd = 111 uM MAN DGO n/a n/a
7 5M3W - MAN 7D1 n/a n/a
8 4AD2 Kd = 625 nM GLC IFM n/a n/a
9 4AD3 Kd = 24 uM GLC DMJ n/a n/a
10 5M17 Kd = 221 uM MAN 7D1 n/a n/a
11 4V28 - 4MU MAN MAN n/a n/a
12 4AD4 - MAN MAN n/a n/a
13 5MEL - GLC 7LQ n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 5MC8 - MAN DGO n/a n/a
3 5LYR Kd = 0.013 uM MAN MNM n/a n/a
4 4AD5 - MAN MAN n/a n/a
5 4V27 Kd = 140 nM MAN IFM n/a n/a
6 5M5D Kd = 111 uM MAN DGO n/a n/a
7 5M3W - MAN 7D1 n/a n/a
8 4AD2 Kd = 625 nM GLC IFM n/a n/a
9 4AD3 Kd = 24 uM GLC DMJ n/a n/a
10 5M17 Kd = 221 uM MAN 7D1 n/a n/a
11 4V28 - 4MU MAN MAN n/a n/a
12 4AD4 - MAN MAN n/a n/a
13 5MEL - GLC 7LQ n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 5MC8 - MAN DGO n/a n/a
3 5LYR Kd = 0.013 uM MAN MNM n/a n/a
4 4AD5 - MAN MAN n/a n/a
5 4V27 Kd = 140 nM MAN IFM n/a n/a
6 5M5D Kd = 111 uM MAN DGO n/a n/a
7 5M3W - MAN 7D1 n/a n/a
8 4AD2 Kd = 625 nM GLC IFM n/a n/a
9 4AD3 Kd = 24 uM GLC DMJ n/a n/a
10 5M17 Kd = 221 uM MAN 7D1 n/a n/a
11 4V28 - 4MU MAN MAN n/a n/a
12 4AD4 - MAN MAN n/a n/a
13 5MEL - GLC 7LQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN IFM; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN IFM 1 1
2 GLC IFM 1 1
3 IFM BGC 0.576271 0.97619
4 IFM BMA 0.576271 0.97619
5 BMA IFM 0.576271 0.97619
6 MAN MNM 0.52459 0.847826
7 ISX 0.52459 0.952381
8 TRE 0.5 0.761905
9 NOY BGC 0.483871 0.847826
10 MAN 7D1 0.47541 0.767442
11 9MR 0.430769 0.930233
12 DOM 0.428571 0.767442
13 MAN GLC 0.42623 0.761905
14 M3M 0.42623 0.761905
15 LB2 0.42623 0.761905
16 GLC DMJ 0.424242 0.866667
17 NOJ GLC 0.424242 0.866667
18 GLC 7LQ 0.41791 0.72093
19 3CU GLC 0.414286 0.730769
20 IFM MAN 0.411765 0.97619
21 BGC BGC 0.409836 0.761905
22 LAT GLA 0.409836 0.761905
23 GLA MBG 0.409836 0.727273
24 2M4 0.409836 0.761905
25 MAN MAN 0.409836 0.761905
26 BGC OXZ 0.409091 0.795918
27 BMA MAN 0.40625 0.744186
28 LBT 0.403226 0.761905
29 GLC BGC 0.403226 0.761905
30 BMA GAL 0.403226 0.761905
31 MAL MAL 0.403226 0.744186
32 MAB 0.403226 0.761905
33 B2G 0.403226 0.761905
34 GAL BGC 0.403226 0.761905
35 LAT 0.403226 0.761905
36 GLA GLA 0.403226 0.761905
37 CBK 0.403226 0.761905
38 GAL GLC 0.403226 0.761905
39 GLA GAL 0.403226 0.761905
40 BMA BMA 0.403226 0.761905
41 GLC GAL 0.403226 0.761905
42 N9S 0.403226 0.761905
43 CBI 0.403226 0.761905
44 BGC GAL 0.403226 0.761905
45 BGC BMA 0.403226 0.761905
46 BGC GLC 0.403226 0.761905
47 MAL 0.403226 0.761905
48 LG9 GLC 0.402778 0.75
49 GAL FUC 0.4 0.72093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYR; Ligand: MAN MNM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5lyr.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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