Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:502;
Invalid;
none;
submit data
180.156 C6 H12 O6 C([C@...
EDO A:504;
A:503;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NGB A:501;
Valid;
none;
submit data
463.39 C18 H25 N O13 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: NGB; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 NGB 1 1
2 GLA NPO 0.754098 0.962264
3 PNW 0.754098 0.962264
4 NBZ GLA 0.754098 0.962264
5 MBE 0.754098 0.962264
6 147 0.754098 0.962264
7 PNA 0.754098 0.962264
8 PNG 0.754098 0.962264
9 KHP 0.677419 0.890909
10 NPJ 0.6 1
11 RCB 0.584416 1
12 NSQ 0.577465 0.710145
13 PNJ 0.527778 0.87931
14 MMA MAN 0.522388 0.6
15 GAA 0.520548 0.944444
16 3XN 0.5 0.8125
17 JFZ 0.5 0.814815
18 LEC 0.493671 0.809524
19 6ZC 0.493671 0.809524
20 BGC GLC GLC GLC GLC GLC 0.492754 0.622642
21 BGC GLC GLC GLC GLC 0.492754 0.622642
22 A2G NPO GAL 0.488372 0.84127
23 XTG 0.488095 0.896552
24 GAT 0.485294 0.690909
25 GAL PHB 0.478873 0.611111
26 C3G 0.472973 0.8
27 56N 0.470588 0.622642
28 3X8 0.445946 0.6
29 LAM 0.442105 0.946429
30 LEC NGA 0.43956 0.828125
31 HNW 0.434211 0.618182
32 BGC GLC GLC 0.43038 0.622642
33 6Y2 0.423913 0.828125
34 145 0.423077 0.927273
35 GLC GLC GLC 0.414634 0.6
36 MMA MAN MAN 0.4125 0.6
37 BGC GLC GLC GLC 0.409639 0.622642
38 GLC GLC GLC GLC GLC 0.409639 0.622642
39 GLA BEZ 0.405063 0.62963
40 BMA MAN MAN 0.405063 0.622642
41 6LW AHR 0.402778 0.619048
42 BGC BGC BGC BGC 0.4 0.622642
Similar Ligands (3D)
Ligand no: 1; Ligand: NGB; Similar ligands found: 0
No: Ligand Similarity coefficient
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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