Receptor
PDB id Resolution Class Description Source Keywords
2CIR 1.6 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH G LUCOSE-6-PHOSPHATE SACCHAROMYCES CEREVISIAE HYPOTHETICAL PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J.BIOL.CHEM. V. 281 30175 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BG6 A:501;
Valid;
none;
Kd = 200 uM
260.136 C6 H13 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIR 1.6 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH G LUCOSE-6-PHOSPHATE SACCHAROMYCES CEREVISIAE HYPOTHETICAL PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J.BIOL.CHEM. V. 281 30175 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BG6; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 BG6 1 1
3 G6P 1 1
4 M6D 1 1
5 BGP 1 1
6 A6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 4QY 0.55102 0.75
16 BMX 0.55102 0.75
17 16G 0.55102 0.75
18 GRF 0.547619 0.692308
19 NNG 0.530612 0.75
20 1FT 0.517857 0.847826
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 T6P 0.470588 0.906977
25 D6G 0.468085 0.951219
26 P3M 0.466667 0.906977
27 GLA 0.461538 0.675
28 GIV 0.461538 0.675
29 WOO 0.461538 0.675
30 GLC 0.461538 0.675
31 ALL 0.461538 0.675
32 BGC 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 MAN 0.461538 0.675
37 GLA BGC 0.45098 0.674419
38 BGC GLA 0.45098 0.674419
39 GLA BMA 0.45098 0.674419
40 LAK 0.45098 0.674419
41 GAL GAL 0.45098 0.674419
42 BMA GLA 0.45098 0.674419
43 MAN BMA 0.45098 0.674419
44 GLA GLC 0.45098 0.674419
45 MLB 0.45098 0.674419
46 N 0.444444 0.777778
47 PPC 0.442308 0.822222
48 GLC GLC GLC 0.433962 0.674419
49 MAN MAN MAN 0.433962 0.674419
50 GLC GLC GLC GLC BGC 0.433962 0.674419
51 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
52 GLC GLC 0.423077 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIR; Ligand: BG6; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 2cir.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VC3 C6P 0.02917 0.40816 1.6835
2 3W0O ADP 0.02567 0.4134 2.3569
3 3W0O HY0 0.02567 0.4134 2.3569
4 5CKW ANP 0.01233 0.40873 2.3569
5 1XON PIL 0.0346 0.40566 2.3569
6 3VOT ADP 0.006495 0.42276 3.367
7 1Q0H FOM 0.02752 0.42802 3.7037
8 1REQ DCA 0.04052 0.41531 3.7037
9 1UU6 BGC BGC BGC BGC 0.02826 0.40758 4.46429
10 1SO0 GAL 0.001198 0.45299 4.7138
11 5HZ9 5M8 0.04267 0.4007 6.66667
12 4MLO PAM 0.002486 0.4481 7.6087
13 1NSZ GLC 0.001804 0.44737 12.4579
14 1Z45 GAL 0.00151 0.4484 17.5084
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