Receptor
PDB id Resolution Class Description Source Keywords
4NRR 2.4 Å EC: 3.2.1.25 CRYSTAL STRUCTURE OF GLYCOSIDE HYDROLASE FAMILY 5 MANNOSIDAS MUTANT) FROM RHIZOMUCOR MIEHEI IN COMPLEX WITH MANNOSYL-FRU RHIZOMUCOR MIEHEI TIM BARREL HYDROLASE EXTRACELLULAR PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE SPECIFICITY TRANSGLYCOSYLATION ACTIVITY OF A FUNGAL GLYCOSIDE H FAMILY 5 BETA-MANNOSIDASE. ACTA CRYSTALLOGR.,SECT.D V. 70 2970 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA FRU A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
342.297 n/a O1C(O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LYQ 2 Å EC: 3.2.1.25 CRYSTAL STRUCTURE OF GLYCOSIDE HYDROLASE FAMILY 5 MANNOSIDAS RHIZOMUCOR MIEHEI, E202A MUTANT RHIZOMUCOR MIEHEI PROTEIN-MANNOTRIOSE COMPLEX TIM BARREL HYDROLASE EXTRACELPROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE SPECIFICITY TRANSGLYCOSYLATION ACTIVITY OF A FUNGAL GLYCOSIDE H FAMILY 5 BETA-MANNOSIDASE. ACTA CRYSTALLOGR.,SECT.D V. 70 2970 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LYQ - MAN BMA BMA n/a n/a
2 4NRR - BMA FRU n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LYQ - MAN BMA BMA n/a n/a
2 4NRR - BMA FRU n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LYQ - MAN BMA BMA n/a n/a
2 4NRR - BMA FRU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA FRU; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA FRU 1 1
2 FRU GAL 1 1
3 TUR 0.551724 1
4 BTU 0.551724 1
5 TRE 0.520833 0.842105
6 FMO 0.508197 0.785714
7 GLA MBG 0.5 0.8
8 RZM 0.474576 0.777778
9 BGC BGC 0.473684 0.842105
10 MAN MAN 0.473684 0.842105
11 2M4 0.473684 0.842105
12 LAT GLA 0.473684 0.842105
13 MAL MAL 0.465517 0.820513
14 BMA GAL 0.465517 0.842105
15 GAL BGC 0.465517 0.842105
16 GLC BGC 0.465517 0.842105
17 CBK 0.465517 0.842105
18 GAL GLC 0.465517 0.842105
19 MAB 0.465517 0.842105
20 LB2 0.465517 0.842105
21 LBT 0.465517 0.842105
22 LAT 0.465517 0.842105
23 BGC GLC 0.465517 0.842105
24 CBI 0.465517 0.842105
25 GLA GLA 0.465517 0.842105
26 GLC GAL 0.465517 0.842105
27 BMA BMA 0.465517 0.842105
28 GLA GAL 0.465517 0.842105
29 B2G 0.465517 0.842105
30 BGC BMA 0.465517 0.842105
31 M3M 0.465517 0.842105
32 MAL 0.465517 0.842105
33 BGC GAL 0.465517 0.842105
34 N9S 0.465517 0.842105
35 MAN GLC 0.465517 0.842105
36 GLC BDF 0.461538 0.871795
37 GLA EGA 0.451613 0.8
38 M13 0.45 0.8
39 MDM 0.45 0.8
40 GAL MBG 0.45 0.8
41 DR5 0.45 0.8
42 MMA MAN 0.45 0.8
43 BMA MAN 0.442623 0.820513
44 DOM 0.442623 0.894737
45 GLC DMJ 0.4375 0.666667
46 NOJ GLC 0.4375 0.666667
47 CEX 0.435484 0.842105
48 BMA BMA BMA 0.435484 0.842105
49 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.435484 0.842105
50 MAN MAN BMA BMA BMA BMA 0.435484 0.842105
51 BGC GLC GLC GLC 0.435484 0.842105
52 GLC GLC GLC GLC GLC 0.435484 0.842105
53 GLC BGC BGC BGC BGC BGC 0.435484 0.842105
54 BGC GLC GLC 0.435484 0.842105
55 BGC GLC GLC GLC GLC 0.435484 0.842105
56 BMA BMA BMA BMA BMA 0.435484 0.842105
57 GAL FUC 0.435484 0.794872
58 GLC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
59 GAL GAL GAL 0.435484 0.842105
60 B4G 0.435484 0.842105
61 GLA GAL GLC 0.435484 0.842105
62 CE6 0.435484 0.842105
63 MAN BMA BMA BMA BMA 0.435484 0.842105
64 DXI 0.435484 0.842105
65 CTT 0.435484 0.842105
66 CE5 0.435484 0.842105
67 BGC BGC BGC BGC BGC BGC 0.435484 0.842105
68 GLC GAL GAL 0.435484 0.842105
69 BGC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
70 CTR 0.435484 0.842105
71 BGC BGC BGC GLC 0.435484 0.842105
72 BMA MAN BMA 0.435484 0.842105
73 MLR 0.435484 0.842105
74 CT3 0.435484 0.842105
75 MAN BMA BMA 0.435484 0.842105
76 GLC GLC BGC GLC GLC GLC GLC 0.435484 0.842105
77 GLC GLC BGC 0.435484 0.842105
78 BMA BMA MAN 0.435484 0.820513
79 GLC BGC GLC 0.435484 0.842105
80 BMA BMA BMA BMA BMA BMA 0.435484 0.842105
81 GLC BGC BGC 0.435484 0.842105
82 GLC GLC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
83 CEY 0.435484 0.842105
84 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.435484 0.842105
85 GLC BGC BGC BGC BGC 0.435484 0.842105
86 U63 0.435484 0.761905
87 MT7 0.435484 0.842105
88 CE8 0.435484 0.842105
89 MTT 0.435484 0.842105
90 CGC 0.430769 0.794872
91 NOY BGC 0.428571 0.653061
92 BGC BGC BGC BGC BGC 0.428571 0.842105
93 BGC BGC BGC ASO BGC BGC ASO 0.428571 0.842105
94 BGC BGC BGC 0.428571 0.842105
95 5QP 0.428571 0.794872
96 GLC BGC BGC BGC 0.428571 0.842105
97 GLC BGC BGC BGC BGC BGC BGC 0.428571 0.842105
98 BGC BGC BGC GLC BGC BGC 0.428571 0.842105
99 BGC OXZ 0.421875 0.647059
100 MAN MAN BMA 0.421875 0.842105
101 9MR 0.421875 0.717391
102 BMA IFM 0.421875 0.717391
103 MAN MNM 0.421875 0.653061
104 IFM BMA 0.421875 0.717391
105 MAL EDO 0.421875 0.846154
106 IFM BGC 0.421875 0.717391
107 NDG GAL 0.41791 0.64
108 GAL NDG 0.41791 0.64
109 NLC 0.41791 0.64
110 GAL MGC 0.41791 0.615385
111 BGC BGC GLC 0.409091 0.842105
112 ABL 0.409091 0.647059
113 MVP 0.409091 0.744681
114 BMA BMA BMA BMA BMA BMA MAN 0.409091 0.820513
115 MAN BMA BMA BMA BMA BMA 0.409091 0.820513
116 MAN DGO 0.40625 0.775
117 T6P 0.403226 0.702128
118 GLA GAL GAL 0.402985 0.842105
119 GLA GAL BGC 0.402985 0.842105
120 BMA MAN MAN 0.402985 0.842105
121 NAG BMA 0.4 0.603774
122 G2F BGC BGC BGC BGC BGC 0.4 0.744186
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LYQ; Ligand: MAN BMA BMA; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4lyq.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AI0 PNW 0.0045 0.42228 1.78174
2 2E40 LGC 0.004313 0.43055 2.22717
3 3PTQ NFG 0.004149 0.42619 2.22717
4 3GNP SOG 0.009582 0.40671 3.07377
5 4M82 NGB 0.018 0.40125 3.25815
6 4RVG TYD 0.0251 0.41973 3.28639
7 4RVG SAM 0.02936 0.41442 3.28639
8 5DM1 5D7 0.04771 0.40149 3.37079
9 3F5K CE5 0.008684 0.4276 4.45434
10 2O9R TCB 0.01009 0.40776 4.45434
11 5GNX BGC 0.002571 0.4108 4.89978
12 5AYI BGC 0.002586 0.41728 5.25164
13 3STD MQ0 0.02076 0.40445 5.45455
14 2CER PGI 0.01087 0.42529 6.01336
15 4CU7 GIF 0.01056 0.40011 6.23608
16 4MPO AMP 0.02139 0.40044 7.18954
17 2E9L BGC 0.0259 0.41362 8.68597
18 2E9L OLA 0.03524 0.40661 8.68597
19 4PTX BGC 0.008556 0.40904 9.57684
20 1V08 NTZ 0.005733 0.42157 10.6904
21 2CET PGI 0.00855 0.42362 16.453
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