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 O(C1C...
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 (17)
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 6HMH - GDQ GLC n/a n/a
3 5MC8 - MAN DGO n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 140 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM MAN DGO n/a n/a
10 5M3W - MAN 7D1 n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM MAN 7D1 n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - 4MU MAN MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
70% Homology Family (17)
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 6HMH - GDQ GLC n/a n/a
3 5MC8 - MAN DGO n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 140 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM MAN DGO n/a n/a
10 5M3W - MAN 7D1 n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM MAN 7D1 n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - 4MU MAN MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
50% Homology Family (17)
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 6HMH - GDQ GLC n/a n/a
3 5MC8 - MAN DGO n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 140 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM MAN DGO n/a n/a
10 5M3W - MAN 7D1 n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM MAN 7D1 n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - 4MU MAN MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN IFM; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC IFM 1 1
2 MAN IFM 1 1
3 BMA IFM 0.55 0.977273
4 IFM BMA 0.55 0.977273
5 IFM BGC 0.55 0.977273
6 MAN 7D1 0.525424 0.733333
7 ISX 0.52459 0.953488
8 MAN MNM 0.516129 0.836735
9 TRE 0.5 0.727273
10 NOY BGC 0.46875 0.836735
11 9MR 0.453125 0.931818
12 BQZ 0.446429 0.697674
13 NOJ GLC 0.446154 0.87234
14 GLC 7LQ 0.439394 0.688889
15 3CU GLC 0.439394 0.709091
16 MAN G63 0.432836 0.82
17 GDQ GLC 0.432836 0.8
18 BMA BMA 0.428571 0.711111
19 BGC BGC 0.428571 0.711111
20 MAN GLC 0.42623 0.727273
21 M3M 0.42623 0.727273
22 LB2 0.42623 0.727273
23 NGR 0.42623 0.727273
24 GLC DMJ 0.424242 0.87234
25 LG9 GLC 0.42029 0.727273
26 IFM MAN 0.41791 0.977273
27 GLC GLC XYP 0.416667 0.727273
28 GLC FRU 0.415385 0.666667
29 5QP 0.415385 0.688889
30 BTU 0.415385 0.666667
31 TUR 0.415385 0.666667
32 RZM 0.412698 0.791667
33 GLA MBG 0.409836 0.695652
34 2M4 0.409836 0.727273
35 LAT GLA 0.409836 0.727273
36 DOM 0.40625 0.733333
37 B2G 0.403226 0.727273
38 EBG 0.403226 0.659574
39 GLC GAL 0.403226 0.727273
40 GAL BGC 0.403226 0.727273
41 BGC GAL 0.403226 0.727273
42 BMA GAL 0.403226 0.727273
43 LBT 0.403226 0.727273
44 N9S 0.403226 0.727273
45 MAB 0.403226 0.727273
46 GLA GAL 0.403226 0.727273
47 BGC BMA 0.403226 0.727273
48 CBK 0.403226 0.727273
49 GLA GLA 0.403226 0.727273
50 MAL 0.403226 0.727273
51 LAT 0.403226 0.727273
52 CBI 0.403226 0.727273
53 GAL FUC 0.4 0.688889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYR; Ligand: MAN MNM; 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: 5lyr.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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