Receptor
PDB id Resolution Class Description Source Keywords
2pb1 1.9 Å EC: 3.2.1.58 EXO-B-(1,3)-GLUCANASE FROM CANDIDA ALBICANS IN COMPLEX WITH UNHYDROLYSED AND COVALENTLY LINKED 2,4-DINITROPHENYL-2-DEOXF LUORO-B-D-GLUCOPYRANOSIDE AT 1.9 A CANDIDA ALBICANS EXO-GLUCANASE CANDIDA ALBICANS MECHANISM-BASED INHIBITOR
Ref.: EXO-B-(1,3)-GLUCANASE FROM CANDIDA ALBICANS IN COMP UNHYDROLYSED AND COVALENTLY LINKED 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-B-D-GLUCOPYRANOS 1.9 A TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2F A:401;
 Part of Protein;
 none;
 submit data
182.147 C6 H11 F O5 C([C@...
NFG A:402;
 Valid;
 none;
 submit data
348.238 C12 H13 F N2 O9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M82 1.59 Å EC: 3.2.1.58 THE STRUCTURE OF E292S GLYCOSYNTHASE VARIANT OF EXO-1,3-BETA FROM CANDIDA ALBICANS COMPLEXED WITH P-NITROPHENYL-GENTIOBI( PRODUCT) AT 1.6A RESOLUTION CANDIDA ALBICANS TIM BARREL GLYCOSIDE HYDROLASE FAMILY 5 GLYCOSIDE HYDROLASWALL HYDROLASE GLYCOSYNTHASE HYDROLASE PROTEIN-CARBOHYDRINTERACTION
Ref.: MAJOR CHANGE IN REGIOSPECIFICITY FOR THE EXO-1,3-BETA-GLUCANASE FROM CANDIDA ALBICANS FOLLOW CONVERSION TO A GLYCOSYNTHASE. BIOCHEMISTRY V. 53 3318 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PB1 - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 4M82 - NGB C18 H25 N O13 c1cc(ccc1[....
3 2PC8 - BGC C6 H12 O6 C([C@@H]1[....
4 3N9K - BGC BGC BGC n/a n/a
5 4M81 - PNW C12 H15 N O8 c1cc(ccc1[....
6 1EQC - CTS C8 H15 N O4 C1C[N@]2C[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PB1 - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 4M82 - NGB C18 H25 N O13 c1cc(ccc1[....
3 2PC8 - BGC C6 H12 O6 C([C@@H]1[....
4 3N9K - BGC BGC BGC n/a n/a
5 4M81 - PNW C12 H15 N O8 c1cc(ccc1[....
6 1EQC - CTS C8 H15 N O4 C1C[N@]2C[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PB1 - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 4M82 - NGB C18 H25 N O13 c1cc(ccc1[....
3 2PC8 - BGC C6 H12 O6 C([C@@H]1[....
4 3N9K - BGC BGC BGC n/a n/a
5 4M81 - PNW C12 H15 N O8 c1cc(ccc1[....
6 1EQC - CTS C8 H15 N O4 C1C[N@]2C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NFG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 NFG 1 1
2 M2F 1 1
3 DCB 0.702703 0.983871
4 MBF NIN BMA BMA 0.658228 0.983871
5 NFG BGC BGC XYS BGC XYS 0.536082 0.953125
6 NFG BGC BGC XYS BGC XYS XYS 0.515152 0.953125
7 FEQ 0.480519 0.875
8 KHP 0.463768 0.777778
9 145 0.44 0.868852
10 PNW 0.424658 0.836066
11 MBE 0.424658 0.836066
12 147 0.424658 0.836066
13 PNG 0.424658 0.836066
14 PNA 0.424658 0.836066
15 GLA NPO 0.424658 0.836066
16 NBZ GLA 0.424658 0.836066
17 PNJ 0.407895 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: NFG; Similar ligands found: 34
No: Ligand Similarity coefficient
1 EQV 0.9316
2 BGC BGC 0.9224
3 E44 0.8960
4 CF1 0.8936
5 C3G 0.8883
6 M0Y 0.8867
7 I0D 0.8858
8 2BE 0.8833
9 AOD 0.8825
10 683 0.8815
11 SHG BGC 0.8805
12 0HV 0.8785
13 BGC GAL 0.8771
14 ABL 0.8767
15 40N 0.8757
16 GCS GCS 0.8750
17 NOY BGC 0.8705
18 BXZ 0.8697
19 CQU 0.8695
20 2GE 0.8694
21 2XY 0.8670
22 FSE 0.8669
23 GAL PHB 0.8654
24 BMA BMA 0.8651
25 QLH 0.8623
26 TMP 0.8622
27 2RB 0.8618
28 CZA 0.8613
29 BMA BGC 0.8612
30 C5Q 0.8592
31 BNY 0.8576
32 SCG 0.8574
33 IFM BGC 0.8558
34 GLA BEZ 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M82; Ligand: NGB; 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: 4m82.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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