Receptor
PDB id Resolution Class Description Source Keywords
5MEL 1.2 Å EC: 3.2.1.130 STRUCTURE OF AN E333Q VARIANT OF THE GH99 ENDO-ALPHA-MANNANA BACTEROIDES XYLANISOLVENS IN COMPLEX WITH GLC-ALPHA-1,3-(3R( HYDROXYMETHYL)CYCLOHEX-1,2-ENE-3,4-DIOL BACTEROIDES XYLANISOLVENS XB1A ENDOMANNANASE GH99 HYDROLASE
Ref.: CONTRIBUTION OF SHAPE AND CHARGE TO THE INHIBITION FAMILY GH99 ENDO-ALPHA-1,2-MANNANASE. J. AM. CHEM. SOC. V. 139 1089 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC 7LQ A:403;
Valid;
none;
submit data
306.311 n/a O1C(O...
ACT A:402;
A:401;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
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: GLC 7LQ; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC 7LQ 1 1
2 MAN DGO 0.52459 0.970588
3 TRE 0.52 0.885714
4 ISX 0.46875 0.72093
5 9MR 0.446154 0.704545
6 NOY BGC 0.430769 0.673913
7 LAT GLA 0.42623 0.885714
8 MAN MNM 0.424242 0.673913
9 IFM BGC 0.424242 0.704545
10 IFM BMA 0.424242 0.704545
11 BMA IFM 0.424242 0.704545
12 DOM 0.421875 0.837838
13 MAN GLC 0.419355 0.885714
14 M3M 0.419355 0.885714
15 LB2 0.419355 0.885714
16 GLC IFM 0.41791 0.72093
17 MAN IFM 0.41791 0.72093
18 MMA MAN 0.40625 0.837838
19 RZM 0.40625 0.652174
20 DR5 0.40625 0.837838
21 M13 0.40625 0.837838
22 MDM 0.40625 0.837838
23 T6P 0.40625 0.727273
24 GAL MBG 0.40625 0.837838
25 BGC BGC 0.403226 0.885714
26 MAN MAN 0.403226 0.885714
27 2M4 0.403226 0.885714
28 GLA MBG 0.403226 0.837838
29 BGC OXZ 0.402985 0.632653
30 GYP 0.4 0.857143
31 BMA MAN 0.4 0.861111
32 A2G GAL 0.4 0.659574
33 MBG 0.4 0.857143
34 GAL A2G 0.4 0.659574
35 GAL NGA 0.4 0.659574
36 MAN 7D1 0.4 0.837838
37 MMA 0.4 0.857143
38 AMG 0.4 0.857143
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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