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 - DGO MAN 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 DGO MAN n/a n/a
10 5M3W - 7D1 MAN 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 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU 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 - DGO MAN 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 DGO MAN n/a n/a
10 5M3W - 7D1 MAN 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 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU 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 - DGO MAN 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 DGO MAN n/a n/a
10 5M3W - 7D1 MAN 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 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU 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: 112
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 BMA 0.461538 0.84
11 IFM BGC 0.461538 0.84
12 BGC BGC 0.460317 0.708333
13 MAN 7D1 0.460317 0.66
14 MAN GLC 0.459016 0.653061
15 GLA GAL 0.459016 0.653061
16 M3M 0.459016 0.653061
17 GLC BGC 0.459016 0.653061
18 GLA GLA 0.459016 0.653061
19 LB2 0.459016 0.653061
20 GLC GLC 0.459016 0.653061
21 NGR 0.459016 0.653061
22 RZM 0.444444 0.784314
23 BMA MAN 0.442623 0.653061
24 2M4 0.442623 0.653061
25 GLA MBG 0.442623 0.627451
26 BGC GLC 0.442623 0.653061
27 LAT GLA 0.442623 0.653061
28 DOM 0.4375 0.66
29 MAL 0.435484 0.653061
30 MAB 0.435484 0.653061
31 BGC GAL 0.435484 0.653061
32 LAT 0.435484 0.653061
33 BMA BMA 0.435484 0.653061
34 BMA GAL 0.435484 0.653061
35 B2G 0.435484 0.653061
36 LBT 0.435484 0.653061
37 CBI 0.435484 0.653061
38 BGC BMA 0.435484 0.653061
39 GAL BGC 0.435484 0.653061
40 CBK 0.435484 0.653061
41 GLC GAL 0.435484 0.653061
42 N9S 0.435484 0.653061
43 MAN IFM 0.432836 0.82
44 GLC IFM 0.432836 0.82
45 CGC 0.426471 0.62
46 3CU GLC 0.426471 0.767857
47 GLC BGC BGC BGC BGC BGC BGC 0.424242 0.653061
48 5QP 0.424242 0.6875
49 GLC GLC BGC 0.424242 0.653061
50 GLC GLC GLC GLC 0.424242 0.653061
51 BGC BGC BGC BGC BGC BGC 0.424242 0.653061
52 GLC GLC GLC 0.424242 0.653061
53 BGC BGC BGC GLC BGC BGC 0.424242 0.653061
54 MMA MAN 0.421875 0.627451
55 MDM 0.421875 0.627451
56 MAN MMA 0.421875 0.627451
57 DR5 0.421875 0.627451
58 M13 0.421875 0.627451
59 GAL MBG 0.421875 0.627451
60 GDQ GLC 0.42029 0.826923
61 9MR 0.41791 0.8
62 BGC OXZ 0.41791 0.727273
63 A2G GAL 0.416667 0.777778
64 G2F BGC BGC BGC BGC BGC 0.416667 0.622642
65 BMA BMA BMA BMA BMA 0.409091 0.653061
66 BGC GLC GLC 0.409091 0.653061
67 BGC GLC GLC GLC GLC 0.409091 0.653061
68 MAN BMA BMA BMA BMA 0.409091 0.653061
69 MAN BMA BMA BMA BMA BMA 0.409091 0.653061
70 B4G 0.409091 0.653061
71 CEX 0.409091 0.653061
72 GLA GAL GLC 0.409091 0.653061
73 DXI 0.409091 0.653061
74 GLC GAL GAL 0.409091 0.653061
75 GLC BGC GLC 0.409091 0.653061
76 BMA BMA BMA BMA BMA BMA 0.409091 0.653061
77 BMA BMA BMA 0.409091 0.653061
78 CTR 0.409091 0.653061
79 BGC BGC BGC 0.409091 0.653061
80 GAL GAL GAL 0.409091 0.653061
81 CTT 0.409091 0.653061
82 MTT 0.409091 0.653061
83 GLC GLC GLC GLC GLC 0.409091 0.653061
84 BGC BGC BGC BGC 0.409091 0.653061
85 MAN MAN BMA BMA BMA BMA 0.409091 0.653061
86 CT3 0.409091 0.653061
87 BGC GLC GLC GLC GLC GLC GLC 0.409091 0.653061
88 BGC BGC BGC GLC 0.409091 0.653061
89 CE6 0.409091 0.653061
90 BGC BGC GLC 0.409091 0.653061
91 GLC BGC BGC BGC BGC 0.409091 0.653061
92 GLA GAL BGC 0.409091 0.653061
93 U63 0.409091 0.603774
94 GAL FUC 0.409091 0.62
95 BMA MAN BMA 0.409091 0.653061
96 BGC GLC GLC GLC 0.409091 0.653061
97 MAN BMA BMA 0.409091 0.653061
98 GLC BGC BGC BGC BGC BGC 0.409091 0.653061
99 GLC BGC BGC BGC 0.409091 0.653061
100 CE5 0.409091 0.653061
101 MT7 0.409091 0.653061
102 CEY 0.409091 0.653061
103 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.409091 0.653061
104 GLC BGC BGC 0.409091 0.653061
105 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.409091 0.653061
106 CE8 0.409091 0.653061
107 MLR 0.409091 0.653061
108 GLC GLC XYP 0.405405 0.653061
109 W9T 0.402985 0.603774
110 BMA FRU 0.402985 0.603774
111 FRU GAL 0.402985 0.603774
112 GLA EGA 0.402985 0.627451
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
APoc FAQ
Feedback