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: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 NGB 1 1
2 GAL NPO 0.754098 0.962264
3 PNG 0.754098 0.962264
4 PNW 0.754098 0.962264
5 NBZ GLA 0.754098 0.962264
6 GLA NPO 0.754098 0.962264
7 147 0.754098 0.962264
8 MBE 0.754098 0.962264
9 PNA 0.754098 0.962264
10 KHP 0.677419 0.890909
11 NPJ 0.6 1
12 RCB 0.584416 1
13 NSQ 0.577465 0.710145
14 PNJ 0.527778 0.87931
15 MAN MMA 0.522388 0.6
16 GAA 0.520548 0.944444
17 3XN 0.5 0.8125
18 6ZC 0.493671 0.809524
19 LEC 0.493671 0.809524
20 MAN MAN MAN 0.492754 0.622642
21 GLC GLC GLC GLC GLC BGC 0.492754 0.622642
22 GLC GLC GLC 0.492754 0.622642
23 GLC GLC GLC GLC BGC 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 GAT 0.485294 0.690909
28 BGC GLA 0.485294 0.622642
29 GAL GAL 0.485294 0.622642
30 MAN BMA 0.485294 0.622642
31 BMA GLA 0.485294 0.622642
32 GLA BMA 0.485294 0.622642
33 MLB 0.485294 0.622642
34 GLA GLC 0.485294 0.622642
35 GLA BGC 0.485294 0.622642
36 LAK 0.485294 0.622642
37 GAL PHB 0.478873 0.611111
38 56N 0.470588 0.622642
39 3X8 0.445946 0.6
40 LAM 0.442105 0.946429
41 LEC NGA 0.43956 0.828125
42 HNW 0.434211 0.618182
43 GLC GLC GLC GLC 0.43038 0.622642
44 6Y2 0.423913 0.828125
45 145 0.423077 0.927273
46 MAN MMA MAN 0.4125 0.6
47 GLC GLC GLC BGC 0.409639 0.622642
48 GLA BEZ 0.405063 0.62963
49 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: 53
This union binding pocket(no: 1) in the query (biounit: 4m82.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GJW MAL 0.01551 0.4044 1.50376
2 3GNP SOG 0.0007141 0.45874 2.25564
3 2NSX IFM 0.00524 0.42291 2.50627
4 3II1 BGC 0.00003124 0.57214 2.75689
5 3CMJ SRT 0.00007595 0.53776 2.75689
6 2E40 LGC 0.0002099 0.51209 2.75689
7 3DZ6 PUT 0.02426 0.40607 2.99625
8 3PTQ NFG 0.0007 0.45427 3.00752
9 5NGL NOJ BGC 0.003765 0.43921 3.00752
10 2E0P CTT 0.007591 0.41528 3.00752
11 5AYI BGC 0.0004372 0.49219 3.06346
12 2O9R TCB 0.002188 0.43192 3.25815
13 1V08 NTZ 0.001831 0.43121 3.25815
14 4LYQ MAN BMA BMA 0.018 0.40125 3.25815
15 1XC6 GAL 0.007128 0.42085 3.50877
16 2Y24 XYP XYP GCV XYP 0.003977 0.44323 3.65535
17 4IPN 1FT 0.001822 0.44463 3.7594
18 4UOZ GLA 0.02268 0.40025 3.7594
19 5GNX BGC 0.0002803 0.50512 4.51128
20 2WW2 SWA 0.01731 0.405 4.7619
21 5I79 CTT 0.001491 0.43944 4.93421
22 4PTX BGC 0.0008068 0.45629 5.26316
23 2VOT NHV 0.004481 0.42187 5.26316
24 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.0005644 0.46345 5.44041
25 1PX8 XYP 0.0000522 0.54479 5.51378
26 4UYG 73B 0.01543 0.41482 5.73248
27 4D1J DGJ 0.003101 0.45242 5.76441
28 3AI0 PNW 0.001124 0.44964 5.76441
29 3OGV PTQ 0.008129 0.40615 5.76441
30 1W9D SEH 0.003465 0.40018 5.76441
31 4UFH GIF 0.007545 0.41965 6.01504
32 2CET PGI 0.001781 0.40073 6.51629
33 3VV1 GAL FUC 0.03506 0.40326 6.875
34 3AYS CT3 0.0002781 0.49547 7.01754
35 3M3E GAL A2G NPO 0.01911 0.41118 7.45342
36 5B5S BOG 0.02588 0.4046 7.72947
37 5UQD AKG 0.02623 0.40174 7.91855
38 4YHG CT3 0.0003005 0.47609 7.96915
39 2OYL IDC 0.001039 0.43785 8.02005
40 4PBG BGP 0.0002513 0.49766 9.52381
41 1KWK GAL 0.01385 0.41547 9.6124
42 3ZMR GLO BGC BGC XYS BGC XYS XYS 0.0008476 0.46035 10.0251
43 4JIE BMA 0.001294 0.47039 11.0276
44 4F9U PBD 0.02081 0.40637 11.859
45 3AXX CBI 0.000415 0.40985 13.5338
46 4YZT BGC BGC BGC BGC 0.0001536 0.50165 16.0401
47 5H4R CTT 0.0002326 0.49292 16.6667
48 4U5I BXP 0.002068 0.46496 16.792
49 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.0003982 0.46532 19.2405
50 1UZ4 IFL 0.00832 0.42417 20.3008
51 1CEN BGC BGC 0.000186 0.51596 23.0321
52 1ECE BGC BGC BGC BGC 0.001909 0.41594 23.4637
53 3RJY GLC 0.001341 0.4572 25.625
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