Receptor
PDB id Resolution Class Description Source Keywords
4CD6 1.64 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBA ACIDOCALDARIUS IN COMPLEX WITH MANIFG ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IFM BMA A:500;
 Valid;
 none;
 Ki = 0.26 mM
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD6 1.64 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBA ACIDOCALDARIUS IN COMPLEX WITH MANIFG ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5YLK - BMA C6 H12 O6 C([C@@H]1[....
2 5YLI - BMA BMA BMA BMA n/a n/a
3 5Z4T - BMA BMA n/a n/a
4 5YLL - BMA BMA BMA n/a n/a
5 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
6 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
7 4CD7 - IFM BMA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IFM BMA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: IFM BMA; Similar ligands found: 77
No: Ligand Similarity coefficient
1 IFM BMA 1.0000
2 BMA BMA 0.9657
3 BMA IFM 0.9650
4 BGC OXZ 0.9608
5 IFM BGC 0.9596
6 9MR 0.9551
7 BGC BGC 0.9451
8 MAN BMA 0.9439
9 GLC BGC 0.9375
10 NOY BGC 0.9354
11 GCS GCS 0.9253
12 GLC GLC 0.9239
13 BEM BEM 0.9228
14 SHG BGC 0.9223
15 BEM LGU 0.9214
16 MAV BEM 0.9160
17 BGC GAL 0.9158
18 BMA BGC 0.9155
19 BGC Z9D 0.9132
20 ABL 0.9119
21 PA1 GCS 0.9113
22 SA0 0.9092
23 SGC BGC 0.9060
24 GLC GAL 0.9056
25 6EN 0.8968
26 ISX 0.8966
27 BMA GAL 0.8957
28 BGC GLC 0.8954
29 GLA GLA 0.8938
30 CJZ 0.8931
31 MYG 0.8892
32 XMM 0.8881
33 RR7 GLC 0.8878
34 MAN MNM 0.8863
35 MVL BMA 0.8858
36 A4G 0.8834
37 MGL GAL 0.8830
38 MAN G63 0.8822
39 LGU MAW 0.8817
40 GLC DMJ 0.8807
41 XYP XIF 0.8796
42 XIF XYP 0.8796
43 17C 0.8795
44 4GU 0.8785
45 BNY 0.8785
46 U19 0.8770
47 GAT 0.8754
48 6GR 0.8739
49 BMA MVL 0.8733
50 145 0.8730
51 XYP XYP 0.8721
52 6J3 0.8691
53 MHD GAL 0.8689
54 BDF GLC 0.8687
55 A2G GAL 0.8684
56 XYS XYS 0.8675
57 ADN 0.8674
58 GAL GAL 0.8663
59 NGA GAL 0.8660
60 TLF 0.8647
61 683 0.8638
62 IDC 0.8632
63 FTU 0.8630
64 5I5 0.8624
65 MBG GAL 0.8623
66 GDQ GLC 0.8622
67 ID8 0.8614
68 EKH 0.8603
69 FUC GAL 0.8602
70 XYP AHR 0.8600
71 XDL XYP 0.8586
72 GLO BGC 0.8586
73 XYP XDN 0.8584
74 4L2 0.8583
75 581 0.8567
76 PCQ 0.8565
77 GLA BEZ 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD6; Ligand: IFM BMA; 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: 4cd6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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