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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
Ligand no: 1; Ligand: NGB; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 NGB 1 1
2 PNG 0.754098 0.962264
3 PNW 0.754098 0.962264
4 147 0.754098 0.962264
5 NBZ GLA 0.754098 0.962264
6 MBE 0.754098 0.962264
7 PNA 0.754098 0.962264
8 GAL NPO 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 MAN MMA 0.522388 0.6
15 GAA 0.520548 0.944444
16 3XN 0.5 0.8125
17 LEC 0.493671 0.809524
18 6ZC 0.493671 0.809524
19 GLC GLC GLC GLC BGC 0.492754 0.622642
20 GLC GLC GLC 0.492754 0.622642
21 GLC GLC GLC GLC GLC BGC 0.492754 0.622642
22 MAN MAN MAN 0.492754 0.622642
23 BMA MAN MAN 0.492754 0.622642
24 GAL A2G NPO 0.488372 0.84127
25 NPO A2G GAL 0.488372 0.84127
26 XTG 0.488095 0.896552
27 GAL GLC 0.485294 0.622642
28 MAN BMA 0.485294 0.622642
29 BGC GLA 0.485294 0.622642
30 GLC BGC 0.485294 0.622642
31 GLA BMA 0.485294 0.622642
32 BMA GLA 0.485294 0.622642
33 GLC GLC 0.485294 0.622642
34 MAN MAN 0.485294 0.622642
35 BMA MAN 0.485294 0.622642
36 GLA BGC 0.485294 0.622642
37 LAK 0.485294 0.622642
38 GLA GLC 0.485294 0.622642
39 GAT 0.485294 0.690909
40 MLB 0.485294 0.622642
41 GAL GAL 0.485294 0.622642
42 BGC GLC 0.485294 0.622642
43 GAL PHB 0.478873 0.611111
44 C3G 0.472973 0.8
45 56N 0.470588 0.622642
46 3X8 0.445946 0.6
47 LAM 0.442105 0.946429
48 LEC NGA 0.43956 0.828125
49 HNW 0.434211 0.618182
50 6Y2 0.423913 0.828125
51 145 0.423077 0.927273
52 MAN MMA MAN 0.4125 0.6
53 GLC GLC GLC BGC 0.409639 0.622642
54 MAN BMA MAN 0.405063 0.622642
55 GLA BEZ 0.405063 0.62963
56 6LW AHR 0.402778 0.619048
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: 72
This union binding pocket(no: 1) in the query (biounit: 4m82.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKK 308 None
2 1GJW MAL 1.50376
3 3GNP SOG 2.25564
4 2NSX IFM 2.50627
5 3ZQ9 NOY BGC 2.50627
6 5D9O BGC BGC BGC BGC 2.54958
7 3II1 BGC 2.75689
8 3CMJ SRT 2.75689
9 2E40 LGC 2.75689
10 3UG4 AHR 2.75689
11 3PTQ NFG 3.00752
12 5NGL NOJ BGC 3.00752
13 2E0P CTT 3.00752
14 5AYI BGC 3.06346
15 2O9R TCB 3.25815
16 1V08 NTZ 3.25815
17 4LYQ MAN BMA BMA 3.25815
18 5YIF 8VR 3.50877
19 1XC6 GAL 3.50877
20 3F5K CE5 3.50877
21 3TTY GLA 3.50877
22 2Y24 XYP XYP GCV XYP 3.65535
23 4IPN 1FT 3.7594
24 3LPF Z77 3.7594
25 4UOZ GLA 3.7594
26 5OKG BG6 4.01003
27 2CER PGI 4.01003
28 5OKG XYT 4.01003
29 5GNX BGC 4.51128
30 2WW2 SWA 4.7619
31 5I79 CTT 4.93421
32 6D50 GCB 5.01253
33 4PTX BGC 5.26316
34 2VOT NHV 5.26316
35 6I6R H62 5.26316
36 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 5.44041
37 1PX8 XYP 5.51378
38 4UYG 73B 5.73248
39 4D1J DGJ 5.76441
40 3AI0 PNW 5.76441
41 2WXD E18 5.76441
42 3OGV PTQ 5.76441
43 4UFH GIF 6.01504
44 2E9L BGC 6.26566
45 2E9L OLA 6.26566
46 2E9L PLM 6.26566
47 2CET PGI 6.51629
48 3VV1 GAL FUC 6.875
49 3AYS CT3 7.01754
50 3WUD GLC GAL 7.35294
51 3M3E GAL A2G NPO 7.45342
52 5B5S BOG 7.72947
53 5UQD AKG 7.91855
54 4YHG CT3 7.96915
55 2OYL IDC 8.02005
56 4PBG BGP 9.52381
57 1KWK GAL 9.6124
58 3ZMR GLO BGC BGC XYS BGC XYS XYS 10.0251
59 4JIE BMA 11.0276
60 4F9U PBD 11.859
61 3AXX CBI 13.5338
62 6D6W GCU 13.7845
63 4YZT BGC BGC BGC BGC 16.0401
64 5H4R CTT 16.6667
65 4U5I BXP 16.792
66 5N26 CPT 19.2308
67 2JEQ GAL BGC BGC BGC XYS BGC XYS 19.2405
68 1UZ4 IFL 20.3008
69 1CEN BGC BGC 23.0321
70 1ECE BGC BGC BGC BGC 23.4637
71 6GL0 GLC BGC BGC 24.1692
72 3RJY GLC 25.625
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