Receptor
PDB id Resolution Class Description Source Keywords
3LL4 2.49 Å EC: 3.1.3.11 STRUCTURE OF THE H13A MUTANT OF YKR043C IN COMPLEX WITH FRUC BISPHOSPHATE SACCHAROMYCES CEREVISIAE FRUCTOSE-1 6-BISPHOSPHATASE 1 6-FRUCTOSE DIPHOSPHATE (LINFORM) YKR043C SACCHAROMYCES CEREVISIAE METAL-INDEPENDENTSTRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MCENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: STRUCTURE AND ACTIVITY OF THE METAL-INDEPENDENT FRUCTOSE-1,6-BISPHOSPHATASE YK23 FROM SACCHAROMYCES CEREVISIAE. J.BIOL.CHEM. V. 285 21049 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FP A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
340.116 C6 H14 O12 P2 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LL4 2.49 Å EC: 3.1.3.11 STRUCTURE OF THE H13A MUTANT OF YKR043C IN COMPLEX WITH FRUC BISPHOSPHATE SACCHAROMYCES CEREVISIAE FRUCTOSE-1 6-BISPHOSPHATASE 1 6-FRUCTOSE DIPHOSPHATE (LINFORM) YKR043C SACCHAROMYCES CEREVISIAE METAL-INDEPENDENTSTRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE MCENTER FOR STRUCTURAL GENOMICS MCSG HYDROLASE
Ref.: STRUCTURE AND ACTIVITY OF THE METAL-INDEPENDENT FRUCTOSE-1,6-BISPHOSPHATASE YK23 FROM SACCHAROMYCES CEREVISIAE. J.BIOL.CHEM. V. 285 21049 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3LL4 - 2FP C6 H14 O12 P2 C([C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3LL4 - 2FP C6 H14 O12 P2 C([C@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3LL4 - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2FP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 2FP 1 1
2 P6T 1 1
3 P6F 1 1
4 F6R 0.7 0.971429
5 TG6 0.7 0.971429
6 RUB 0.634146 0.942857
7 XBP 0.634146 0.942857
8 PA5 0.609756 0.942857
9 R10 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 M2P 0.526316 0.970588
13 6PG 0.511111 0.942857
14 LG6 0.511111 0.942857
15 HMS 0.5 0.944444
16 5RP 0.5 0.944444
17 5SP 0.5 0.944444
18 KD0 0.479167 0.942857
19 LXP 0.47619 0.888889
20 DX5 0.47619 0.888889
21 LX1 0.47619 0.861111
22 A5P 0.47619 0.888889
23 DER 0.465116 0.942857
24 DEZ 0.465116 0.942857
25 S6P 0.465116 0.914286
26 MRU 0.458333 0.825
27 DXP 0.454545 0.861111
28 TX4 0.444444 0.659574
29 R52 0.444444 0.970588
30 R5P 0.444444 0.970588
31 DG6 0.444444 0.864865
32 HG3 0.435897 0.828571
33 52L 0.431373 0.717391
34 RES 0.425532 0.702128
35 G6Q 0.425532 0.970588
36 M6R 0.425532 0.744186
37 AGP 0.425532 0.744186
38 1NT 0.418182 0.942857
39 4TP 0.413043 0.785714
40 LRY 0.407407 0.75
41 H4P 0.403846 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LL4; Ligand: 2FP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ll4.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LL4; Ligand: 2FP; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 3ll4.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CDH TLA 0.000549 0.48224 2.05479
2 1H6H PIB 0.02154 0.40461 2.0979
3 1UKZ AMP 0.004702 0.42962 2.95567
4 1UKZ ADP 0.0105 0.42851 2.95567
5 5G41 AP5 0.006879 0.44942 3.13901
6 1N4W FAD 0.03573 0.41157 3.42466
7 2Z49 AMG 0.02407 0.41291 5.47945
8 2Z48 NGA 0.01961 0.41167 5.47945
9 5HVJ ANP 0.01333 0.40957 6.50685
10 1NT4 G1P 0.002304 0.44603 7.19178
11 5HR5 F6P 0.0004719 0.46596 7.87671
12 3FDZ DG2 0.0001006 0.50039 10.1167
13 3GP3 SEP 0.001048 0.45255 10.1167
14 3FDZ 3PG 0.005342 0.40667 10.1167
15 2BIF F6P 0.001425 0.44074 10.274
16 4MKF AP5 0.008886 0.4398 10.5991
17 1TIP F6P 0.00005957 0.52158 12.0419
18 2HHJ 3PG 0.0001906 0.46404 20.2247
19 2HHJ DG2 0.0002589 0.45938 20.2247
20 4IJ6 SEP 0.00003753 0.53664 26.0664
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