Receptor
PDB id Resolution Class Description Source Keywords
4CD4 1.2 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRI JAPONICUS IN COMPLEX WITH MANIFG CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION 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
NA A:1420;
A:1421;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
BMA IFM A:1422;
Valid;
none;
Ki = 263 nM
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRI JAPONICUS IN COMPLEX WITH MANMIM CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - BMA BMA n/a n/a
2 2VX6 - BMA BMA BMA BMA GLA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - BMA BMA n/a n/a
2 2VX6 - BMA BMA BMA BMA GLA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ODZ - MAN BMA n/a n/a
2 1GVY - MBF NIN BMA BMA n/a n/a
3 1GW1 - NIN MBF BMA BMA n/a n/a
4 2WHM - MAN BMA n/a n/a
5 2VX7 - BMA BMA n/a n/a
6 2VX6 - BMA BMA BMA BMA GLA n/a n/a
7 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
8 4CD4 Ki = 263 nM BMA IFM n/a n/a
9 4CD5 Ki = 194 nM BMA MVL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMA IFM; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: BMA IFM; Similar ligands found: 45
No: Ligand Similarity coefficient
1 BMA IFM 1.0000
2 BMA BMA 0.9657
3 IFM BMA 0.9650
4 BGC OXZ 0.9608
5 IFM BGC 0.9596
6 MAN BMA 0.9593
7 9MR 0.9551
8 BGC BGC 0.9337
9 GCS GCS 0.9253
10 BEM BEM 0.9230
11 BMA BGC 0.9155
12 NOY BGC 0.9123
13 PA1 GCS 0.9114
14 BGC GAL 0.9110
15 SA0 0.9109
16 GLC GLC 0.8992
17 6EN 0.8968
18 BGC GLC 0.8954
19 SHG BGC 0.8914
20 ABL 0.8905
21 XMM 0.8881
22 MAN IFM 0.8870
23 MAN MNM 0.8863
24 CJZ 0.8833
25 7D1 MAN 0.8825
26 MAN G63 0.8822
27 GLC DMJ 0.8807
28 Z16 0.8770
29 6GR 0.8752
30 BMA MVL 0.8733
31 145 0.8714
32 GLA GLA 0.8683
33 BEM LGU 0.8677
34 ISX 0.8675
35 38E 0.8657
36 MBY 0.8656
37 4GU 0.8640
38 13A 0.8604
39 EKH 0.8603
40 ID8 0.8603
41 JMQ 0.8592
42 FUC GAL 0.8586
43 PCQ 0.8565
44 BDF GLC 0.8549
45 BQZ 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD5; Ligand: BMA MVL; 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: 4cd5.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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