Receptor
PDB id Resolution Class Description Source Keywords
2YQH 2.3 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF URIDINE-DIPHOSPHO-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM CANDIDA ALBICANS, IN THE SUBSTRATE-BF ORM CANDIDA ALBICANS PYROPHOSPHORYLASE N-ACETYLGLUCOSAMINE URIDINE-DIPHOSPHO-N-ACETYLGLUCOSAMINE N-ACETYLGLUCOSAMINE-1-PHOSPHATE CANDIDAALBICANS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF URIDINE-DIPHOSPHO-N-ACETYLGLUC PYROPHOSPHORYLASE FROM CANDIDA ALBICANS AND CATALYT REACTION MECHANISM J.BIOL.CHEM. V. 282 17221 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GN1 A:1001;
B:2001;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
GOL A:1301;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:1201;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:1102;
B:2102;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YQS 2.3 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF URIDINE-DIPHOSPHO-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM CANDIDA ALBICANS, IN THE PRODUCT-BIN CANDIDA ALBICANS PYROPHOSPHORYLASE N-ACETYLGLUCOSAMINE URIDINE-DIPHOSPHO-N-ACETYLGLUCOSAMINE CANDIDA ALBICANS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF URIDINE-DIPHOSPHO-N-ACETYLGLUC PYROPHOSPHORYLASE FROM CANDIDA ALBICANS AND CATALYT REACTION MECHANISM J.BIOL.CHEM. V. 282 17221 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2YQH - GN1 C8 H16 N O9 P CC(=O)N[C@....
2 2YQS - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 2YQJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2YQH - GN1 C8 H16 N O9 P CC(=O)N[C@....
2 2YQS - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 2YQJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVD - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1JV1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 1JVG - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1JV3 - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 2YQH - GN1 C8 H16 N O9 P CC(=O)N[C@....
6 2YQS - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 2YQJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 4BQH Kd = 2.58 uM 9VU C18 H14 Br N O5 Cc1ccc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GN1; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 NG1 1 1
2 GN1 1 1
3 2F8 0.647059 0.732143
4 MAG 0.647059 0.732143
5 3YW 0.576271 0.745455
6 BMX BMX BMX BM3 0.565217 0.864407
7 491 0.555556 0.944444
8 GAL NAG 0.555556 0.75
9 SER A2G 0.548387 0.728814
10 TNR 0.548387 0.741379
11 A2G NAG 0.539683 0.741379
12 57S 0.536232 0.946429
13 MAN NAG 0.532258 0.75
14 MBG A2G 0.53125 0.724138
15 GYU 0.52381 0.698413
16 HD4 0.521739 0.946429
17 GDL NAG 0.515625 0.741379
18 MBG NAG 0.515625 0.724138
19 Q5S 0.5 0.776119
20 GAL NGA 0.5 0.706897
21 NDG NAG 0.5 0.758621
22 C30 0.5 0.776119
23 GAL NGA A2G 0.492754 0.741379
24 HSQ 0.490566 0.754717
25 NAG 0.490566 0.754717
26 A2G 0.490566 0.754717
27 BM3 0.490566 0.754717
28 NDG 0.490566 0.754717
29 NGA 0.490566 0.754717
30 3QL 0.485714 0.693548
31 NAG NAG NAG NAG NAG NAG NAG NAG 0.485294 0.758621
32 NAG NAG NAG NAG NAG NAG 0.485294 0.758621
33 NAG NAG NAG NAG NAG 0.485294 0.758621
34 NDG NAG NAG NAG NAG 0.485294 0.758621
35 XGP 0.480769 0.754717
36 G1P 0.480769 0.754717
37 M1P 0.480769 0.754717
38 GL1 0.480769 0.754717
39 R1P 0.48 0.690909
40 LEC 0.478261 0.701493
41 6ZC 0.478261 0.701493
42 BGC GAL NGA 0.464789 0.75
43 GYT 0.464789 0.671642
44 NAG NAG NAG NAG NAG NAG NAG 0.459459 0.709677
45 NAG NAG NAG 0.459459 0.709677
46 NAG NAG NAG NAG 0.459459 0.709677
47 NGT NAG 0.453333 0.632353
48 MMA MAN NAG 0.452055 0.724138
49 SNG 0.448276 0.672414
50 Z3Q NGA 0.447368 0.671642
51 A2G GAL NAG 0.447368 0.741379
52 TVD GAL 0.446154 0.728814
53 GAL FUC A2G 0.445946 0.736842
54 NAG NGO 0.445946 0.65625
55 BMA MAN NAG 0.445946 0.75
56 UD2 0.444444 0.753623
57 UD1 0.444444 0.753623
58 NM9 NAG 0.44 0.733333
59 NAG GAL NAG 0.44 0.741379
60 BGC GAL NAG 0.44 0.75
61 MAN MAN NAG 0.44 0.724138
62 Z4S NAG NAG 0.435897 0.709677
63 AMU NAG 0.428571 0.745763
64 GP1 0.428571 0.87037
65 AH0 NAG 0.428571 0.698413
66 GFP 0.428571 0.701754
67 16G 0.42623 0.981132
68 BMX 0.42623 0.981132
69 4QY 0.42623 0.981132
70 NAG GAL 0.424242 0.75
71 A2G GAL 0.424242 0.75
72 MGC GAL 0.424242 0.724138
73 LEC NGA 0.419753 0.671429
74 NAG NGT NAG 0.419753 0.647059
75 6Y2 0.419753 0.671429
76 BMA Z4Y NAG 0.419753 0.736842
77 NBG 0.418182 0.722222
78 NAG NOJ NAG NAG 0.417722 0.676923
79 NAG NOJ NAG 0.417722 0.661538
80 MA8 0.414286 0.672131
81 BGC GAL GLA NGA 0.4125 0.75
82 NAG BMA 0.405797 0.683333
83 ACE SER THR VAL GLY A2G 0.404762 0.721311
84 JXD 0.404255 0.753623
85 NAG AH0 0.402439 0.698413
86 ACE SER SER VAL GLY A2G 0.402299 0.709677
87 MAN NAG GAL 0.4 0.75
88 GYP GZL NAG 0.4 0.688525
Similar Ligands (3D)
Ligand no: 1; Ligand: GN1; Similar ligands found: 5
No: Ligand Similarity coefficient
1 LOG 0.9009
2 S3P 0.8871
3 A0O 0.8852
4 ST5 0.8667
5 9FQ 0.8590
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YQS; Ligand: UD1; 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: 2yqs.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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