Receptor
PDB id Resolution Class Description Source Keywords
2DKC 2.2 Å EC: 5.4.2.3 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE-PHOSPHATE MUTASE, A THE ALPHA-D-PHOSPHOHEXOMUTASE SUPERFAMILY, IN THE SUBSTRATE CANDIDA ALBICANS MUTASE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF N-ACETYLGLUCOSAMINE-PHOSPHATE A MEMBER OF THE {ALPHA}-D-PHOSPHOHEXOMUTASE SUPERFA ITS SUBSTRATE AND PRODUCT COMPLEXES. J.BIOL.CHEM. V. 281 19740 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16G A:701;
B:702;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
PO4 A:802;
B:801;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ZN A:901;
B:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DKD 2.1 Å EC: 5.4.2.3 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE-PHOSPHATE MUTASE, A THE ALPHA-D-PHOSPHOHEXOMUTASE SUPERFAMILY, IN THE PRODUCT C CANDIDA ALBICANS MUTASE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF N-ACETYLGLUCOSAMINE-PHOSPHATE A MEMBER OF THE {ALPHA}-D-PHOSPHOHEXOMUTASE SUPERFA ITS SUBSTRATE AND PRODUCT COMPLEXES. J.BIOL.CHEM. V. 281 19740 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2DKD - NG1 C8 H16 N O9 P CC(=O)N[C@....
2 2DKC - 16G C8 H16 N O9 P CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2DKD - NG1 C8 H16 N O9 P CC(=O)N[C@....
2 2DKC - 16G C8 H16 N O9 P CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DKD - NG1 C8 H16 N O9 P CC(=O)N[C@....
2 2DKC - 16G C8 H16 N O9 P CC(=O)N[C@....
3 5O9X - G16 C6 H13 O12 P2 C([C@@H]1[....
4 5OAW - 16G C8 H16 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16G; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 4QY 1 1
2 BMX 1 1
3 16G 1 1
4 NGS 0.611111 0.803279
5 NG6 0.611111 0.803279
6 NNG 0.603774 0.890909
7 NDG 0.591837 0.735849
8 BM3 0.591837 0.735849
9 NAG 0.591837 0.735849
10 A2G 0.591837 0.735849
11 NGA 0.591837 0.735849
12 HSQ 0.591837 0.735849
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 RP5 0.553191 0.685185
16 BG6 0.55102 0.75
17 M6D 0.55102 0.75
18 A6P 0.55102 0.75
19 G6P 0.55102 0.75
20 M6P 0.55102 0.75
21 BGP 0.55102 0.75
22 BMX BMX BMX BM3 0.550725 0.847458
23 GLP 0.509434 0.867925
24 4R1 0.509434 0.867925
25 AHG 0.489362 0.642857
26 RF5 0.461538 0.62069
27 50A 0.461538 0.62069
28 FDQ 0.444444 0.631579
29 GRF 0.442308 0.836364
30 FGR 0.4375 0.786885
31 RI2 0.436364 0.685185
32 GN1 0.42623 0.981132
33 NG1 0.42623 0.981132
34 ASG 0.419355 0.774194
35 NAG G6S 0.418919 0.727273
36 G16 0.413793 0.754717
37 GDL NAG 0.411765 0.724138
38 A2G NAG 0.411765 0.724138
39 D6G 0.410714 0.722222
40 NAG GAL 0.409091 0.732143
41 GAL NAG 0.405797 0.732143
Similar Ligands (3D)
Ligand no: 1; Ligand: 16G; Similar ligands found: 56
No: Ligand Similarity coefficient
1 SGN 0.9633
2 EZL 0.9077
3 Z25 0.9000
4 EAA 0.8990
5 PMM 0.8930
6 AQN 0.8854
7 6PG 0.8814
8 BGN 0.8812
9 BIH 0.8796
10 1BW 0.8790
11 GAR 0.8782
12 F6R 0.8779
13 CG 0.8775
14 3LJ 0.8774
15 AL3 0.8768
16 KOH 0.8748
17 109 0.8733
18 FBP 0.8729
19 7EL 0.8726
20 1CE 0.8717
21 QIF 0.8698
22 3TV 0.8689
23 W1G 0.8684
24 789 0.8668
25 PMP 0.8661
26 1V3 0.8656
27 1V4 0.8650
28 PTR 0.8649
29 LC1 0.8647
30 D8X 0.8646
31 VPU 0.8644
32 3G3 0.8643
33 0J5 0.8640
34 NIF 0.8638
35 NPS 0.8628
36 GEN 0.8625
37 PV4 0.8622
38 K7H 0.8616
39 S0J 0.8606
40 PLP 0.8601
41 PLR 0.8597
42 RYJ 0.8589
43 ASD 0.8588
44 SDN 0.8579
45 NPX 0.8579
46 20N 0.8579
47 TES 0.8574
48 Q0K 0.8569
49 NXL 0.8568
50 47X 0.8553
51 CX4 0.8552
52 F6P 0.8543
53 AND 0.8540
54 V13 0.8540
55 FLP 0.8537
56 OA4 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DKD; Ligand: NG1; 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: 2dkd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DKD; Ligand: NG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2dkd.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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