Receptor
PDB id Resolution Class Description Source Keywords
4CD8 1.47 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANMIM 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
MVL BMA A:400;
Valid;
none;
Ki = 1.3 mM
362.335 n/a O1C(O...
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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 ALICYCLOBACILLUS 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MVL BMA; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA MVL 1 1
2 IDC 1 1
3 MVL BMA 1 1
4 MVL 0.460317 0.872727
5 TRE 0.431034 0.6
6 RZM 0.426471 0.689655
7 ABL 0.410959 0.672131
8 MAN MAN 0.402985 0.6
9 LAT GLA 0.402985 0.6
10 BGC BGC 0.402985 0.6
11 2M4 0.402985 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD6; Ligand: IFM BMA; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 4cd6.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OZ5 7XY 0.03799 0.40017 0.675676
2 3CH6 NAP 0.03053 0.43426 1.3986
3 3CH6 311 0.03053 0.43426 1.3986
4 5A0R ACE GLU VAL ASN PRO 0.03535 0.40315 1.51515
5 3GNP SOG 0.01348 0.40836 1.5625
6 5GNX BGC 0.007402 0.40317 1.5625
7 3F5K CE5 0.0158 0.42304 2.1875
8 2CER PGI 0.01787 0.42272 2.5
9 1VM6 NAD 0.0177 0.41773 2.63158
10 2VRQ XYP XYP AHR 0.003759 0.43837 2.8125
11 1PX8 XYP 0.001414 0.43681 2.8125
12 1MRH FMC 0.0122 0.4008 3.04183
13 3K8L CEX 0.00534 0.41473 3.125
14 4JIE BMA 0.002604 0.41297 3.125
15 1VBR XYS XYP 0.01141 0.40489 3.125
16 2X05 X05 0.0038 0.43588 3.4375
17 4CD5 BMA MVL 0.007658 0.43044 3.4375
18 2VOT NHV 0.01039 0.41402 3.75
19 4ZUR 7XA 0.02779 0.4015 3.75
20 4PBG BGP 0.006183 0.41795 4.0625
21 2XVF FAD 0.03884 0.41188 4.0625
22 3EMZ HXH 0.007301 0.41165 4.0625
23 2O9R TCB 0.003814 0.43805 4.375
24 1CEN BGC BGC 0.003559 0.41735 4.375
25 5D4Y BXP 0.00981 0.40541 4.6875
26 1R87 XYP XYP XYP 0.008526 0.4225 5
27 3AYS CT3 0.007162 0.41482 5
28 2D24 XYS XYS XYS XYS XYS 0.0232 0.40715 5
29 2E9L BGC 0.04798 0.4068 5
30 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.01658 0.40384 5.3125
31 2CET PGI 0.0288 0.40518 5.625
32 1V0L XIF XYP 0.008452 0.40856 7.02875
33 5AYI BGC 0.007452 0.41122 7.5
34 5L9Z GUX 0.0006299 0.48811 7.79221
35 2E40 LGC 0.008618 0.41027 7.8125
36 1FH8 XYP XIF 0.01185 0.40409 8.97436
37 5D9O BGC BGC BGC BGC 0.01428 0.4347 9.0625
38 4PTX BGC 0.007166 0.42211 9.0625
39 2FGL XYS XYS XYS 0.006408 0.42223 10.3125
40 5H4R CTT 0.006214 0.42045 10.3125
41 1UZ4 IFL 0.008905 0.40744 11.875
42 3RJY GLC 0.0003065 0.41094 12.1875
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