Receptor
PDB id Resolution Class Description Source Keywords
6FAM 1.13 Å EC: 3.2.1.130 STRUCTURE OF THE GH99 ENDO-ALPHA-MANNANASE FROM BACTEROIDES XYLANISOLVENS IN COMPLEX WITH MANNOSE-ALPHA-1,3-2- A MINODEOXYMANNOJIRIMYCIN BACTEROIDES XYLANISOLVENS XB1A COMPLEX GH99 HYDROLASE
Ref.: EXPLORATION OF STRATEGIES FOR MECHANISM-BASED INHIB DESIGN FOR FAMILY GH99 ENDO-ALPHA-1,2-MANNANASES. CHEMISTRY V. 24 7464 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MAN G63 A:502;
Valid;
none;
submit data
326.346 n/a O(C1C...
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 (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 G63; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN G63 1 1
2 GLC DMJ 0.627119 0.9375
3 NOJ GLC 0.548387 0.9375
4 GAL NOK 0.536232 0.888889
5 BQZ 0.482143 0.625
6 TRE 0.480769 0.653061
7 NOY BGC 0.476923 0.792453
8 MAN MNM 0.476923 0.792453
9 BMA IFM 0.461538 0.84
10 IFM BGC 0.461538 0.84
11 IFM BMA 0.461538 0.84
12 MAN 7D1 0.460317 0.66
13 BMA BMA 0.460317 0.708333
14 BGC BGC 0.460317 0.708333
15 MAN GLC 0.459016 0.653061
16 NGR 0.459016 0.653061
17 LB2 0.459016 0.653061
18 M3M 0.459016 0.653061
19 RZM 0.444444 0.784314
20 GLA MBG 0.442623 0.627451
21 2M4 0.442623 0.653061
22 LAT GLA 0.442623 0.653061
23 DOM 0.4375 0.66
24 LAT 0.435484 0.653061
25 MAB 0.435484 0.653061
26 CBK 0.435484 0.653061
27 CBI 0.435484 0.653061
28 GAL BGC 0.435484 0.653061
29 B2G 0.435484 0.653061
30 BMA GAL 0.435484 0.653061
31 GLA GLA 0.435484 0.653061
32 MAL 0.435484 0.653061
33 N9S 0.435484 0.653061
34 BGC BMA 0.435484 0.653061
35 LBT 0.435484 0.653061
36 BGC GAL 0.435484 0.653061
37 GLC GAL 0.435484 0.653061
38 GLA GAL 0.435484 0.653061
39 MAN IFM 0.432836 0.82
40 GLC IFM 0.432836 0.82
41 CGC 0.426471 0.62
42 3CU GLC 0.426471 0.767857
43 5QP 0.424242 0.6875
44 BGC BGC BGC GLC BGC BGC 0.424242 0.653061
45 GLC BGC BGC BGC BGC BGC BGC 0.424242 0.653061
46 DR5 0.421875 0.627451
47 MDM 0.421875 0.627451
48 MMA MAN 0.421875 0.627451
49 GAL MBG 0.421875 0.627451
50 M13 0.421875 0.627451
51 GDQ GLC 0.42029 0.826923
52 BGC OXZ 0.41791 0.727273
53 9MR 0.41791 0.8
54 G2F BGC BGC BGC BGC BGC 0.416667 0.622642
55 MAN BMA BMA BMA BMA BMA 0.409091 0.653061
56 BGC BGC BGC BGC BGC BGC 0.409091 0.653061
57 CTT 0.409091 0.653061
58 CE6 0.409091 0.653061
59 GLC GLC BGC 0.409091 0.653061
60 BGC BGC BGC BGC BGC 0.409091 0.653061
61 MT7 0.409091 0.653061
62 GLA GAL GLC 0.409091 0.653061
63 CT3 0.409091 0.653061
64 MTT 0.409091 0.653061
65 GLA GAL BGC 0.409091 0.653061
66 BGC GLC GLC GLC 0.409091 0.653061
67 CEY 0.409091 0.653061
68 B4G 0.409091 0.653061
69 BMA MAN BMA 0.409091 0.653061
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.409091 0.653061
71 GLC BGC BGC 0.409091 0.653061
72 BMA BMA BMA BMA BMA BMA 0.409091 0.653061
73 GLC GAL GAL 0.409091 0.653061
74 GAL FUC 0.409091 0.62
75 GLC GLC GLC GLC GLC 0.409091 0.653061
76 DXI 0.409091 0.653061
77 GLC BGC GLC 0.409091 0.653061
78 CE5 0.409091 0.653061
79 BGC BGC BGC BGC 0.409091 0.653061
80 BGC GLC GLC GLC GLC GLC GLC 0.409091 0.653061
81 GAL GAL GAL 0.409091 0.653061
82 CE8 0.409091 0.653061
83 BGC GLC GLC GLC GLC 0.409091 0.653061
84 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.409091 0.653061
85 CTR 0.409091 0.653061
86 GLC BGC BGC BGC BGC BGC 0.409091 0.653061
87 BMA BMA BMA 0.409091 0.653061
88 BGC GLC GLC 0.409091 0.653061
89 CEX 0.409091 0.653061
90 MAN MAN BMA BMA BMA BMA 0.409091 0.653061
91 GLC BGC BGC BGC BGC 0.409091 0.653061
92 BGC BGC GLC 0.409091 0.653061
93 BGC BGC BGC 0.409091 0.653061
94 MAN BMA BMA 0.409091 0.653061
95 MLR 0.409091 0.653061
96 U63 0.409091 0.603774
97 BGC BGC BGC GLC 0.409091 0.653061
98 BMA BMA BMA BMA BMA 0.409091 0.653061
99 GLC BGC BGC BGC 0.409091 0.653061
100 MAN BMA BMA BMA BMA 0.409091 0.653061
101 GLC GLC XYP 0.405405 0.653061
102 BMA FRU 0.402985 0.603774
103 GLA EGA 0.402985 0.627451
104 FRU GAL 0.402985 0.603774
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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