Receptor
PDB id Resolution Class Description Source Keywords
4M81 1.86 Å EC: 3.2.1.58 THE STRUCTURE OF E292S GLYCOSYNTHASE VARIANT OF EXO-1,3-BETA FROM CANDIDA ALBICANS COMPLEXED WITH 1-FLUORO-ALPHA-D-GLUCO( DONOR) AND P-NITROPHENYL BETA-D-GLUCOPYRANOSIDE (ACCEPTOR)RE SOLUTION 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLF A:501;
Valid;
none;
submit data
182.147 C6 H11 F O5 C([C@...
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PNW A:502;
Valid;
none;
submit data
301.249 C12 H15 N O8 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
Ligand no: 1; Ligand: GLF; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 GLF 1 1
2 MAN 0.428571 0.84375
3 BMA 0.428571 0.84375
4 WOO 0.428571 0.84375
5 GIV 0.428571 0.84375
6 BGC 0.428571 0.84375
7 GAL 0.428571 0.84375
8 ALL 0.428571 0.84375
9 GLC 0.428571 0.84375
10 GLA 0.428571 0.84375
11 GXL 0.428571 0.84375
12 YIO 0.416667 0.794118
13 AHR 0.40625 0.735294
14 32O 0.40625 0.735294
15 RIB 0.40625 0.735294
16 FUB 0.40625 0.735294
17 Z6J 0.40625 0.735294
Ligand no: 2; Ligand: PNW; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 NBZ GLA 1 1
2 PNW 1 1
3 MBE 1 1
4 147 1 1
5 PNA 1 1
6 PNG 1 1
7 GAL NPO 1 1
8 KHP 0.895833 0.924528
9 NGB 0.754098 0.962264
10 NPJ 0.725806 0.962264
11 NSQ 0.706897 0.731343
12 RCB 0.703125 0.962264
13 GAA 0.661017 0.980769
14 PNJ 0.644068 0.910714
15 GAT 0.62963 0.716981
16 GAL PHB 0.614035 0.634615
17 56N 0.611111 0.647059
18 LEC 0.590909 0.836066
19 6ZC 0.590909 0.836066
20 3XN 0.589041 0.809524
21 XTG 0.577465 0.862069
22 GAL A2G NPO 0.575342 0.809524
23 NPO A2G GAL 0.575342 0.809524
24 C3G 0.57377 0.830189
25 3X8 0.566667 0.622642
26 HNW 0.548387 0.611111
27 145 0.53125 0.962264
28 LAM 0.530864 0.910714
29 GLA BEZ 0.507692 0.653846
30 LEC NGA 0.493671 0.796875
31 6Y2 0.493671 0.796875
32 NDG BDP BDP NPO NDG 0.442105 0.796875
33 DCB 0.432099 0.822581
34 GNS BDP GNS BDP GNS BDP NPO 0.427083 0.689189
35 1DM 0.425287 0.68
36 A24 0.425287 0.689189
37 NFG 0.424658 0.836066
38 M2F 0.424658 0.836066
39 7KP 0.410959 0.622642
40 04G GAL 0.407895 0.637931
41 NIN MBF BMA BMA 0.406977 0.822581
42 A32 0.406593 0.689189
43 XYS XYS NPO 0.405405 0.907407
44 AI1 0.4 0.610169
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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