Receptor
PDB id Resolution Class Description Source Keywords
2PUV 1.9 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:713;
C:713;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
M6R A:5003;
B:5004;
C:5005;
D:5006;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
261.167 C6 H16 N O8 P C([C@...
NA A:5001;
B:5002;
C:5003;
D:5004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
UD1 A:5002;
B:5003;
C:5004;
D:5005;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2POC 1.8 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
5 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 1MOQ Ki = 0.35 mM GLP C6 H14 N O8 P C([C@@H]1[....
5 1MOS - AGP C6 H16 N O8 P C([C@@H]([....
6 1MOR - G6P C6 H13 O9 P C([C@@H]1[....
7 4AMV - F6R C6 H13 O9 P C([C@H]([C....
8 2J6H - G6Q C6 H13 O9 P C([C@H]([C....
9 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
10 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M6R; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 M6R 1 1
2 AGP 1 1
3 M2P 0.666667 0.761905
4 GOS 0.666667 0.761905
5 S6P 0.621622 0.804878
6 LXP 0.552632 0.785714
7 A5P 0.552632 0.785714
8 DX5 0.552632 0.785714
9 G6Q 0.52381 0.72093
10 LX1 0.512821 0.72093
11 LG6 0.511628 0.704545
12 6PG 0.511628 0.704545
13 I22 0.488889 0.767442
14 KD0 0.478261 0.704545
15 R5P 0.47619 0.72093
16 DG6 0.47619 0.767442
17 R52 0.47619 0.72093
18 TX4 0.47619 0.770833
19 HG3 0.472222 0.690476
20 FQ8 0.466667 0.767442
21 PA5 0.465116 0.704545
22 R10 0.465116 0.704545
23 H4P 0.458333 0.844444
24 PAI 0.45098 0.75
25 9C2 0.446809 0.76
26 TG6 0.444444 0.767442
27 F6R 0.444444 0.767442
28 4TP 0.44186 0.863636
29 LRY 0.431373 0.787234
30 P6F 0.425532 0.744186
31 P6T 0.425532 0.744186
32 PAN 0.425532 0.74
33 2FP 0.425532 0.744186
34 G3P 0.421053 0.756098
35 1GP 0.421053 0.756098
36 1NT 0.415094 0.704545
37 E4P 0.414634 0.674419
38 5SP 0.4 0.75
39 52L 0.4 0.72
40 HMS 0.4 0.75
41 5RP 0.4 0.75
Ligand no: 2; Ligand: UD1; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EPU 0.742857 0.971429
7 EEB 0.742857 0.971429
8 UD4 0.742574 0.957143
9 F5P 0.742574 0.957143
10 F5G 0.742574 0.971014
11 GUD 0.73913 0.985294
12 UPG 0.73913 0.985294
13 GDU 0.73913 0.985294
14 UFM 0.73913 0.985294
15 UD7 0.722772 0.971014
16 MJZ 0.715686 0.957143
17 U2F 0.697917 0.930556
18 UPF 0.697917 0.930556
19 UMA 0.690265 0.985507
20 UDM 0.683168 0.957143
21 UFG 0.663265 0.930556
22 HWU 0.660377 0.943662
23 12V 0.660377 0.943662
24 U21 0.655462 0.871795
25 U20 0.655462 0.871795
26 U22 0.655462 0.85
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UAD 0.63 0.956522
31 UDX 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 U5F 0.612903 0.927536
36 URM 0.6 0.942857
37 660 0.6 0.942857
38 G3N 0.596154 0.929577
39 UPU 0.587629 0.955882
40 4RA 0.584615 0.87013
41 UNP 0.583333 0.901408
42 3UC 0.575472 0.930556
43 UML 0.564286 0.871795
44 IUG 0.561404 0.825
45 U 0.555556 0.913043
46 U5P 0.555556 0.913043
47 UD0 0.552239 0.858974
48 UDH 0.543689 0.855263
49 UPP 0.543689 0.928571
50 2KH 0.530612 0.901408
51 44P 0.521277 0.888889
52 C5G 0.518519 0.930556
53 UDP UDP 0.505155 0.898551
54 Y6W 0.504673 0.90411
55 2QR 0.485075 0.860759
56 2GW 0.482759 0.943662
57 URI 0.477273 0.852941
58 UP5 0.47541 0.844156
59 PMP UD1 0.467626 0.848101
60 1GW 0.467213 0.905405
61 CJB 0.461538 0.838235
62 UAG API 0.457516 0.87013
63 4TC 0.456 0.822785
64 CSQ 0.452991 0.866667
65 CSV 0.452991 0.866667
66 U3P 0.447917 0.898551
67 UA3 0.447917 0.898551
68 U U 0.446429 0.914286
69 NG1 0.444444 0.753623
70 GN1 0.444444 0.753623
71 C30 0.433628 0.696203
72 PUP 0.429825 0.875
73 LSU 0.428571 0.732558
74 CXY 0.422414 0.90411
75 A U 0.418605 0.820513
76 U2P 0.418367 0.913043
77 UMA FGA LYS DAL DAL 0.414634 0.8375
78 U1S 0.409091 0.789474
79 FN5 0.40458 0.883117
80 DAU 0.403361 0.905405
81 YSU 0.403361 0.741176
82 G U 0.401515 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2POC; 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: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2POC; Ligand: BG6; 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: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2POC; 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: 5) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2POC; 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: 6) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2POC; 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: 8) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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