Receptor
PDB id Resolution Class Description Source Keywords
1GYM 2.2 Å EC: 4.6.1.13 PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C IN COMPLEX WIT GLUCOSAMINE-(ALPHA-1-6)-MYO-INOSITOL BACILLUS CEREUS PHOSPHATIDYLINOSITOL SPECIFIC PHOSPHOLIPASE C GLUCOSAMINYL 6)-D-MYO-INOSITOL INHIBITOR COMPLEX HYDROLASE (PHOSPHORICDIESTER) LIPID DEGRADATION
Ref.: CRYSTAL STRUCTURE OF PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WIT GLUCOSAMINYL(ALPHA 1-->6)-D-MYO-INOSITOL, AN ESSENT FRAGMENT OF GPI ANCHORS. BIOCHEMISTRY V. 35 9496 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYG A:702;
 Valid;
 none;
 ic50 = 2 mM
341.312 C12 H23 N O10 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GYM 2.2 Å EC: 4.6.1.13 PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C IN COMPLEX WIT GLUCOSAMINE-(ALPHA-1-6)-MYO-INOSITOL BACILLUS CEREUS PHOSPHATIDYLINOSITOL SPECIFIC PHOSPHOLIPASE C GLUCOSAMINYL 6)-D-MYO-INOSITOL INHIBITOR COMPLEX HYDROLASE (PHOSPHORICDIESTER) LIPID DEGRADATION
Ref.: CRYSTAL STRUCTURE OF PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WIT GLUCOSAMINYL(ALPHA 1-->6)-D-MYO-INOSITOL, AN ESSENT FRAGMENT OF GPI ANCHORS. BIOCHEMISTRY V. 35 9496 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
2 1GYM ic50 = 2 mM MYG C12 H23 N O10 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 2 families.
1 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
2 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
9 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
10 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MYG; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 MYG 1 1
2 BQZ 0.565217 0.789474
3 GP1 0.510204 0.755102
4 KNC 0.491803 0.844444
5 7XP 0.461538 0.844444
6 CK0 0.446154 0.826087
7 RIO 0.424242 0.791667
8 PAR 0.422535 0.791667
9 827 0.418919 0.730769
10 XXX 0.416667 0.860465
11 MA8 0.409091 0.77551
12 BGC GLA GAL 0.4 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: MYG; Similar ligands found: 57
No: Ligand Similarity coefficient
1 BGC GLC 0.9420
2 GLC GLC 0.9392
3 RR7 GLC 0.9352
4 TW7 GLC 0.9222
5 BGC BMA 0.9163
6 BGC GLA 0.9160
7 GLC GLA 0.9160
8 BGC BGC 0.9122
9 GLC IFM 0.9117
10 RZM 0.9113
11 GLC BGC 0.9042
12 NOJ GLC 0.9001
13 GLC 7LQ 0.8997
14 GDQ GLC 0.8974
15 BDF GLC 0.8962
16 GCS GCS 0.8956
17 BMA BMA 0.8955
18 ABL 0.8953
19 SHG BGC 0.8950
20 MA1 GLC 0.8944
21 GLC DMJ 0.8934
22 FRU GLC 0.8905
23 IFM BMA 0.8892
24 BGC GAL 0.8887
25 BGC Z9D 0.8885
26 IFM BGC 0.8884
27 XYP XYS 0.8872
28 XYP GCU 0.8855
29 DGO Z61 0.8854
30 MBG GLA 0.8844
31 BMA BGC 0.8838
32 XMM 0.8834
33 IDC 0.8811
34 MAN GLC 0.8811
35 MAN BMA 0.8808
36 7D1 MAN 0.8807
37 MAN IFM 0.8806
38 GLC GAL 0.8786
39 GAL FUC 0.8764
40 9MR 0.8759
41 SDT 0.8757
42 BEM BEM 0.8752
43 DGO MAN 0.8751
44 XYS XYP 0.8736
45 MAN MNM 0.8732
46 BMA GAL 0.8719
47 MAN G63 0.8707
48 XYP XYP 0.8701
49 SGC BGC 0.8687
50 7D0 0.8646
51 GAA 0.8646
52 GLA BEZ 0.8633
53 F9W 0.8619
54 GLA GLA 0.8616
55 GAT 0.8616
56 GLC Z9N 0.8603
57 145 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GYM; Ligand: MYG; 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: 1gym.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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