Receptor
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO 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
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 MVL A:1422;
Valid;
none;
Ki = 194 nM
362.335 n/a O1C(O...
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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 CELLVIBRIO 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 15 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA 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 15 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA 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 7 families.
1 1ODZ - MAN BMA n/a n/a
2 1GVY - NIN MBF 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 - MAB C12 H22 O11 C([C@@H]1[....
6 2VX6 - BMA BMA GLA BMA BMA 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
Ligand no: 1; Ligand: BMA MVL; 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 : 4CD5; Ligand: BMA MVL; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4cd5.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3II1 BGC 0.003514 0.43595 1.43198
2 4PBG BGP 0.01332 0.41355 2.14797
3 1V08 NTZ 0.007249 0.40657 2.14797
4 2E40 LGC 0.01276 0.42119 2.38663
5 4YZT BGC BGC BGC BGC 0.0079 0.42044 2.38663
6 5AYI BGC 0.002288 0.4574 3.10263
7 3AI0 PNW 0.002485 0.43562 3.10263
8 2Y24 XYP XYP GCV XYP 0.006142 0.43537 3.13316
9 4CD6 IFM BMA 0.007658 0.43044 3.4375
10 5GNX BGC 0.006695 0.43591 3.57995
11 4YHG CT3 0.009819 0.40784 3.59897
12 3OGV PTQ 0.002567 0.43068 4.29594
13 3PTQ NFG 0.006936 0.41105 4.75248
14 4CU7 GIF 0.018 0.40292 5.72792
15 5MGD GLC GAL GAL 0.002645 0.41503 6.44391
16 5H4R CTT 0.006962 0.42313 6.81818
17 3CMJ SRT 0.003061 0.45515 7.8759
18 2BVD ISX 0.0004508 0.43452 16.2544
19 1ULE GLA GAL NAG 0.02903 0.40024 17.3333
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